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Online ISSN: 2365-6549

Disciplines: Chemistry

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Schematic diagram showing the synthesis of bioplastic films.
Bioplastic films with different compositions.
Density of the bioplastic films.
FTIR Spectrum of (a) starch and bioplastics with CMC, CS and NCS as fillers and (b) the peak positions in the spectrum.
Water uptake of the bioplastic films.

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Biodegradable Plastics from Mango Seed Starch for Sustainable Food Packaging‐Effect of Citric Acid and Fillers

June 2024

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545 Reads

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1 Citation

Sudha Joseph

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Akshata Raveendra Hegde

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Vishwa Gopalakrishnan

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[...]

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K. Meenakshi
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Recent articles


Next‐Generation Electrode Materials: La/Ce Doping for Superior Anodic Oxidation
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December 2024

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3 Reads

Melike Ceren Okur

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Dilara Öztürk

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Abdurrahman Akyol

In this study, the characterization, optimization and effect of model compound Reactive Black 5 (RB5) dye on the process performance of lanthanum (La) and cerium (Ce) doped iridium‐ruthenium (Ir‐Ru) mixed metal oxide (MMO) electrodes were investigated. The electrodes had varying La and Ce doping levels at 5%, 10% and 20% concentrations and were coated by thermal decomposition technique. In addition, a mixed La/Ce electrode was prepared with 10% Ce and 10% La. This study focused on understanding the effects of La and Ce doping, pH, conductivity and concentration on the electrochemical degradation process. The experiments were conducted over various pH values (3, 5, 7 and 9), dye concentrations (50, 100, 300 and 500 ppm), current densities (100, 200, 350 and 600 A.m‐²) and conductivities (1500, 3500, 5500 and 10000 µS.cm⁻¹). It was found that the newly developed electrode doped with 10% Ce and 10% La showed the most efficient results. This study provides insights into optimizing the operational parameters for effective electrochemical process with the novel La/Ce doped MMO electrodes.


Fabrication of Green and Smart Anti‐Corrosion PDA@Bio‐MOF‐11@Nano‐Curcumin Coating for Mild Steel

Shokoufeh Rezvani Niya

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Ali Benvidi

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Hamid R. Zare

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Marzieh Dehghan Tezerjani

Corrosion is a destructive phenomenon which occurs spontaneously in the environment and leads to economic, environmental, and safety problems. The focus of recent studies in the field of corrosion is on replacing harmful inhibitors with biocompatible and cheap ones. In this research, the purpose is to synthesize a smart and self‐healing coating based on a poly dopamine biopolymer containing Bio‐MOF‐11@ nano‐curcumin as a green inhibitor. The characteristics and morphology of the synthesized materials and the effectiveness of these materials as corrosion‐protective coatings were investigated with various techniques including Fourier‐Transform infrared spectroscopy (FT‐IR), X‐Ray diffraction (XRD), ultraviolet–visible spectroscopy (UV–vis), scanning electron microscopy (SEM), and energy dispersive X‐Ray analysis (EDS). The UV–vis technique was also used to evaluate the effect of the inhibitor release at pH 4 and 7. The maximum amount of the inhibitor release after 72 hours was 86.61 ppm at pH 4.0. The corresponding electrochemical studies were conducted through electrochemical impedance spectroscopy (EIS) and Tafel plot. Finally, the inhibition rate of the coating was found to be 95.08%, which indicates the good performance of the PDA@Bio‐MOF‐11@Cur NPs coating for corrosion protection of MS in 3.5% NaCl.


Roles of Ce0.8Zr0.2O2 Catalysts in Boosting the Efficient Combustion of Waste Plastics

Qiang Yan

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Hao Zhou

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[...]

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Tingting Cui

Because of superior oxygen storage and release capability, Ce‐based catalysts were widely used in the oxidation reaction, while seldomly mentioned in waste plastics combustion. Herein, Ce0.8Zr0.2O2 catalysts were prepared by the complexed hydrothermal method (CeZr(C)), oxalic acid gel method (CeZr(O)), and hydrothermal method (CeZr(N)); and then, used in PE (polyethylene) combustion. Compared with PE noncatalytic combustion that exhibited an initial combustion temperature of 269 °C, CeZr(C) slightly reduced the initial combustion temperature to 263 °C, while CeZr(N) and CeZr(O) significantly reduced the initial combustion temperature to 245 and 251 °C, respectively. It was deduced that the activity of CeZr(N) and CeZr(O) in PE catalytic combustion was significantly higher than that of CeZr(C). Based on the systematic characterization, two reaction mechanisms were proposed to explain the excellent performance of CeZr(O) and CeZr(N) in PE combustion: (1) Because of the abundant surface area and O2 adsorption, CeZr(O) enhanced the activation of molecular oxygen and the formation of active oxygen, which was easier to attack C─C/C─H bond and initiate PE combustion than molecular oxygen. (2) Because of the strong acidity, CeZr(N) enhanced the activation of C─C/C─H bond in polymer molecules, which benefited the attack of molecular oxygen, and reduced the reaction temperature.


Synthesis of alkyne derivative (5).
Synthesis of iodobenzothiophene derivative (6).
The computed ADME properties of tested thiophene molecules presented in boiled‐EGG and radar plots. (A) 3, (B) 4, (C) 5, and (D) 6.
Relative mRNA levels of Bcl‐2, Bax, Caspase 3, Caspase 8, and, Caspase 9 in HepG2, HT‐29, PANC‐1, Ishikawa, and LNCaP cell lines after 24 h exposure to compound 3 as determined by qPCR. The relative expression was normalized as a percentage of GAPDH mRNA by using the comparative threshold cycle by the 2−ΔΔCT method, ∗p < 0.05.
Relative mRNA levels of Bcl‐2, Bax, Caspase 3, Caspase 8, and Caspase 9 in HepG2, HT‐29, PANC‐1, Ishikawa, and LNCaP cell lines after 24 h exposure to compound 4 as determined by qPCR. The relative expression was normalized as a percentage of GAPDH mRNA by using the comparative threshold cycle by the 2−ΔΔCT method, ∗p < 0.05.
Determination of Antioxidant, Antimicrobial and Anticancer Properties of Newly Synthesized 2‐methoxyphenyl Thiophene Derivatives

December 2024

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10 Reads

Doğan Çetin

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Can Yılmaz

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[...]

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Arif Kivrak

In this study, antioxidants, anticancer, and antimicrobial properties of four newly synthesized thiophene derivatives were investigated. In addition, basic ADME properties were calculated in silico. According to the study's findings, tested compounds antioxidant activity was weaker than the standards in both the FRAP and ABTS assays. The MTT analysis revealed that the chemicals 3 and 4 were cytotoxic to every cancer cell line that was tested. 3 and 4 increased the rate of apoptosis in the tested cancer cells at levels close to that in the positive control group. The gene expression levels of apoptotic markers (BAX, Bcl‐2, Casp‐3, ‐8, and ‐9) detected at all cell lines after incubation with 3 and 4 were changed as expected for apoptotic agents, except Bcl‐2 of HT‐29. It was concluded that the addition of bromine to C2 of thiophene cycle of 3, resulted 4 with greater apoptotic potential probably because of a change in molecular conformation and ligand exchange kinetics. Compound 3 was found to have antifungal activity against Aspergillus niger, while 4 was found to have antibacterial activity on gram‐positive bacteria. In silico ADME/T analysis revealed that 3 and 4 were able to pass through the gastrointestinal tract lumen and blood‐brain barrier.


A Practical Spectroscopic Protocol Based on Sialic Acid‐S‐Protein Interaction for SARS‐CoV‐2 Detection

Vasfiye Hazal Özyurt

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Burak Ekrem Çitil

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This work aims to investigate the possible role of sialic acids as host cell receptors for SARS‐CoV‐2 infection and hence to develop a practical spectroscopic protocol that relies on the interaction between fetuin and spike protein (S‐protein) for SARS‐CoV‐2 detection. For that purpose, firstly, synthesized gold nanoparticles (AuNPs) were functionalized with fetuin. Then, fetuin functionalized AuNPs were incubated with S‐protein and the difference in absorbance value of AuNPs at 530 nm was measured spectroscopically. The interaction between fetuin and S‐protein was characterized by using fourier transform infrared spectroscopy and atomic force microscopy methods whereas sole AuNP structure was investigated by using transmission electron microscopy technique. The experimental parameters such as fetuin amount (0, 5, 10, and 20 µg/mL) and incubation duration (0, 10, 20, 30, and 40 min) were optimized and analytical characteristics of developed biosensors were investigated. The detection limit value was calculated as 2.40 ng/mL, the linear range of detection was between 4.98 and 95.2 ng/mL, and the relative standard deviation value was 0.72% for 9.95 ng/mL S‐protein. Finally, the developed biosensor was applied to real samples that were taken from SARS‐CoV‐2 non‐infected and infected individuals.


Binding interactions of compounds: (a) NuBBE 1321, (b) NuBBE 1263, (c) NuBBE 1969, (d) NuBBE 1693, and (e) PubChem 3050404 as reference with target protein PDB ID: 2FOM.
Molecular dynamics simulation of 100 ns runtime of selected four protein–ligand complexes along with reference compound. (a) Root‐mean‐square deviation (RMSD); (b) Root‐mean‐square fluctuation (RMSF); (c) Radius of gyration (Rg); and (d) Solvent accessible surface area (SASA) graph.
Protein–ligand interactions through various types of bonds at 100 ns simulation running time. The selected compounds NuBBE 1321, NuBBE 1263, NuBBE 1969, NuBBE 1693, and reference complexed with the target protein were marked as a, b, c, d, and e, respectively.
Binding free energy values for the top four protein–ligand complexes obtained from the PRODIGY server have been visualized in the graph.
HOMO and LUMO band value, bandgap, and structural representation of the selected compounds (a) NuBBE1321, (b) NuBBE1263, (c) NuBBE1969, (d) NuBBE1693, and (e) reference compound.
Novel Antiviral Phytochemicals Against Dengue Virus 2 NS2B‐NS3 Protease: An In Silico Drug Development Approach

December 2024

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11 Reads

Muhammad Abdul Bari

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Sabbir Ahmed

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Faria Farzana Perveen

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[...]

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Dengue fever, a viral disease transmitted by mosquitoes, presents a major public health risk in tropical and subtropical regions globally. Currently, there is no treatment to fight against this disease. The dengue virus 2 (DENV2) NS2B‐NS3 protease is critical for viral replication, making it a promising target for drug discovery. This study aims to identify potential inhibitors against the DENV2 NS2B‐NS3 protease using in silico methods, including molecular docking, ADMET analysis, molecular dynamics simulations, MMGBSA, and DFT calculations. We screened 1138 phytochemicals from the NuBBE database against the NS2B‐NS3 protease (PDB ID: 2FOM) and compared their binding affinities to policresulen, reported as DENV2 NS2B‐NS3 protease inhibitor. Four novel phytochemicals: 3′,4′‐methylenedioxy‐7,8‐(2″,2″‐dimethylpyrano)‐flavone; limonianin; gnetin‐B; and 5,4′‐dihydroxy‐3′,5′‐dimethoxy‐6,7‐(2″,2″‐dimethylpyran)flavonen revealed binding affinities of −8.7, −8.0, −7.8, and −7.8 kcal/mol, respectively, surpassing the reference compound's affinity of −7.0 kcal. Additionally, MD simulations over 100 ns confirmed the stability of these compounds bound with the target protein. Moreover, ADMET analysis demonstrated favorable pharmacokinetic and toxicity profiles, whereas MMGBSA and DFT calculations supported their binding consistency and reactivity. In conclusion, this study discovered promising novel phytochemicals against DENV2 NS2B‐NS3 protease, which could serve as potential leads for developing effective antiviral therapies for the treatment of dengue fever.


Nitrogen‐Doped Graphitic Carbon‐CoTe2 Decorated on Carbon Aerogel Microspheres as a High‐Rate and Ultra‐Stable Electrode for Efficient Capacitive Storage

Wenjing Han

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Jianying Li

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Hui Ju

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[...]

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Chaoyang Wang

Nitrogen‐doped graphitic carbon‐CoTe2 decorated on carbon aerogel microspheres (NG‐CoTe2/CRF) are designed and synthesized through a scalable co‐precipitation reaction combined with a high‐temperature tellurization process. The porous and large surface‐specific CRF microspheres inhibited the further growth of CoTe2 nanoparticles, resulting in smaller dimensional NG‐CoTe2/CRF composites were achieved. The obtained NG‐CoTe2/CRF composites (smaller size particles and larger pore sizes) provide more active sites for electrochemical reactions and accelerate the transport of electrolyte ions, thereby promoting the capacitive contribution of the fast redox reaction, the capacitive contribution can even reach 93% at a scan rate of 8 mV s⁻¹. The novel electrode material also possesses excellently ultra‐stable and high‐rate performance. Moreover, the assembled NG‐CoTe2/CRF//activated carbon (AC) asymmetric supercapacitor presents satisfactory electrochemical performance, delivering a high energy density of 49.8 W h kg⁻¹ at a power density of 985 W kg⁻¹ and competitive cyclic stability (125.2% retention of initial capacity after 5000 cycles). This work designs an effective synthetic route and validates the potential prospects of carbon aerogels tuning the structure of transition metal tellurides for developing high‐performance and advanced energy storage devices. This strategy can be extended to the fields of battery and electrocatalysis.


Biologically active some compounds based on 5,6,7,8‐tetrahydrobenzo[4,5]thieno[2,3‐d]pyrimidinone.
Synthesis of benzo[4,5]thieno[2,3‐d]pyrimidinone derivatives.
Gewald reaction for synthesis of 2‐amino‐tetrahydrobenzo[b]thiophene‐3‐carboxylates 4.
Proposed mechanism for the synthesis of 2‐aryl‐5,6,7,8‐tetrahydrobenzo[4,5]thieno[2,3‐d]pyrimidinones 6.
Microwave‐Assisted Synthesis of 2‐Aryl‐5,6,7,8‐tetrahydrobenzo[4,5]thieno[2,3‐d]pyrimidinones

Hossein Mehrabi

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Farzaneh Alizadeh‐Bami

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Soheil Alinaghi‐Langari

Herein, a protocol for the synthesis of 2‐aryl‐5,6,7,8‐tetrahydrobenzo[4,5]thieno[2,3‐d]pyrimidinones is presented in two‐step. The precursor is prepared from inexpensive and readily available starting materials in high yield. Then, the desired products have been prepared using both conventional and microwave irradiation methods in presence of HCl as catalyst. It resulted that the microwave irradiation gave very lower reaction time and higher yields compared to the conventional method.


Effect of lemon IntegroPectin increasing concentrations on E. coli proliferation. CTR stands for control sample, and H2O2 500 mM represents the positive control of oxidative stress.
Increase in oxidative stress on E. coli bacteria induced by lemon IntegroPectin at increasing concentrations. 0.5 M aqueous H2O2 as a positive control for oxidative stress. CTR stands for control sample. (*p‐value < 0.1).
E. coli oxidation kinetics driven by H2O2 0.5 M and by increasing concentrations of lemon IntegroPectin. CTR stands for control sample.
Comparison of the DRIFT spectra of commercial lemon pectin (sample SP4‐A1) and lemon IntegroPectin, SP4‐C1.
Antibacterial Activity of Lemon IntegroPectin Against Escherichia coli

Rosaria Ciriminna

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Pasquale Picone

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Lorenzo Albanese

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[...]

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M. Pagliaro

Lemon IntegroPectin sourced via hydrodynamic cavitation of lemon industrial processing waste in water only shows high antibacterial activity against Gram‐negative Escherichia coli. Insight on the antibacterial mechanism gained by investigating the oxidation kinetics of the phytocomplex at 0.5 mg/mL concentration in contact with the bacteria indicates that the oxidative stress, measured by reactive oxygen species (ROS) produced at the bacterial surface, is significantly higher than that generated by H2O2 0.5 M. Given the nontoxic and mitoprotective nature of this bioconjugate sustainably extracted from an abundant biological resource, these findings are promising toward a new antimicrobial treatment against polymicrobial infections unlikely to develop drug resistance.


Osteoconductive Properties of Propolis‐Polycaprolactone (PCL) Scaffolds on Adipose‐Derived Mesenchymal Stem Cells

Hadis Pazhohan‐Nezhad

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Mahdieh Samei

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Kimia Arabi

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[...]

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Ehsan Saburi

Bone tissue engineering aims to develop implants capable of repairing or replacing damaged bones resulting from trauma, cancer, or other medical disorders. To achieve this objective, it is necessary to utilize polymeric scaffolds and stem cells to create a supporting matrix that replicates the natural surroundings of bone cells. In this study, we developed a matrix of polycaprolactone (PCL) and propolis, a bee‐produced natural substance, to enhance the human adipose‐derived mesenchymal stem cells (AD‐MSCs) differentiate into osteocunductive cells. For this purpose, we used electrospinning to fabricate a PCL scaffold, and then coated with propolis. Then AD‐MSCs were cultured and differentiated on PCL and PCL/propolis scaffolds and comparing them with tissue culture plates (TCPs), a standard surface for cell culture. The viability of cells on days 1, 3, and 5 of differentiation, was measured by a Resazurin assay. To evaluate the differentiation efficiency on days 7, 14, and 21 of differentiation by measuring calcium content, alkaline phosphatase (ALP), and expression of osteogenic genes such as RUNX‐2, collagene‐I, osteocalcin, and osteonectin. Our findings indicated that cell viability was slightly higher in the TCPS group on day 3 of differentiation. However, calcium content and ALP activity were higher in the PCL and PCL/propolis groups, respectively. Additionally, the expression of osteogenic genes was greater in the PCL/propolis group on all days of differentiation. These findings suggest that mixing PCL and propolis makes a microenvironment that is similar to what happens in living things, which helps AD‐MSCs differentiate into bone tissue.


One‐Pot Synthesis of Fluorinated Amino Pyrimidines: Molecular Docking, ADME, and DFT Insights for SARS‐CoV‐2 M Inhibition

Gunjan

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Nishtha Bhagat

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Avinabh Choudhary

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[...]

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Sunita Bhagat

The extremely infectious SARS‐CoV‐2 virus has infected around 48 million individuals and caused over 1.22 million deaths globally since the coronavirus pandemic outbreak. In this regard, we have synthesize the novel fluorinated amino pyrimidines via a one‐pot method and analyzed their potency as an inhibitor for the SARS‐CoV‐2 MPro receptor using molecular docking studies. The binding affinities for the various synthesized analogues have been determined, and also found best results in compound 4a, 4b, 4c and 4d. Their ADME properties were looked upon for better understanding of the bioactivity of newly synthesized fluorinated amino pyrimidines. These compounds exhibit favorable ADME properties. Further, their DFT studies were carried out to understand the function of receptor by HOMO–LUMO gap and Gibbs free energies.


Enhancement of Proton Transport in Nafion Membranes via Azol Functional Silica Nanoparticles for PEMFC Applications

Ayşe Aslan

This study comprises the production and characterization of multifunctional silica nanoparticles and their incorporation into Nafion for proton exchange membrane fuel cell (PEMFC) applications. A two‐step method was used to produce Azole‐SiO2/Nafion; First, epoxy functional SiO2 nanoparticles were functionalized with 5‐Amino‐Tetrazole (Tet‐SiO2), 3‐Amino‐1,2,4‐Triazole (ATri‐SiO2), and 1H‐1,2,4‐Triazole (Tri‐SiO2) via ring opening of the epoxy unit. After the synthesis of functional nanoparticles, Nafion composite membranes were prepared via the mechanical mixing method. Azole‐SiO2/Nafion composite membranes were characterized by FT‐IR, and TGA were used to investigate the structural thermal properties, and the results indicated that they were thermally stable up to approximately 380 °C. The anhydrous conductivity of the Nafion composite membranes were studied by a dielectric impedance analyzer and maximum conductivity was measured for N‐SiO2‐Tet10 as 1.01 × 10⁻² (Scm⁻¹) at 160 °C.


Preparation of Zn0.6Cd0.4S/Bi2MoO6 Composite and Its Photocatalytic Degradation of Rhodamine B

Yijin Qin

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Yan Li

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Liang Wei

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[...]

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Xiande Yang

As dye wastewater poses increasingly significant harm to the natural environment, the development of visible light responsive catalysts for the efficient degradation of dyes has become imperative. In this work, Zn0.6Cd0.4S solid solution modified Bi2MoO6 was synthesized via a two‐step solvothermal method. The photocatalytic performance of the catalyst was evaluated through the degradation of Rhodamine B (RhB) under visible light irradiation. The results indicated that the 10 wt% Zn0.6Cd0.4S/Bi2MoO6 (10% ZCS/BMO) composite exhibited remarkable RhB removal efficiency, achieving 92.8% after 2.5 h, while pristine BMO demonstrated only 53.6% removal. This enhancement was attributed to the successful construction of a heterojunction in the 10% ZCS/BMO composite, which led to low fluorescence intensity, signifying efficient separation of photogenerated carriers. Consequently, the photocatalytic activity of BMO was substantially improved. Furthermore, ·O2⁻ played a pivotal role in RhB degradation. This work provides a reference for the design of efficient visible‐light‐driven catalyst, facilitating the rapid purification of dye wastewater.


Generation and Application of Reactive Oxygen Radicals in Cancer Treatment

Taniya Patial

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Niharika Sharma

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Kunal Sharma

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Vivek Mishra

Reactive oxygen species (ROS) play a dual role in cancer, influencing both tumor growth and regression. Their intricate involvement in cellular processes underscores the necessity of maintaining a delicate ROS balance for normal cellular function. Intriguingly, while ROS contribute to tumor progression, they also exhibit the potential to selectively kill cancer cells. Emerging therapeutic strategies focus on modulating ROS levels within cancer cells, considering the type of radicals generated, their site of formation, and concentration gradients. This review delves into recent advancements in understanding the impact of ROS on the tumor microenvironment and cancer treatment. By exploring the interplay between ROS dynamics and therapeutic outcomes, this study provides a comprehensive perspective on the pivotal role of oxygen‐related free radicals in cancer therapy and highlights the innovative approaches and insights shaping this rapidly evolving field.


Design of Novel Thiazole‐based Schiff Analogs as α‐Amylase Inhibitors Using 3D‐QSAR, ADME‐Tox, Molecular Docking, Molecular Dynamics, Biological Efficacy, and Retrosynthesis

Lhoucine Naanaai

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Mohamed Ouabane

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Youness Moukhliss

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[...]

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Fouad Khalil

This study enabled us to develop new analogs of the Schiff thiazole base with high inhibitory activity against the α‐amylase enzyme as effective anti‐diabetic drug candidates. To this end, we used virtual screening methods such as 3D‐QSAR, molecular docking, ADMET properties, molecular dynamics simulation, biological efficacy, and retrosynthesis on selected Schiff thiazole base derivatives. The results of 3D‐QSAR modeling showed that the CoMSIA_DH model has excellent predictive ability (Q² = 0.71, R²train = 0.978, R²test = 0.987, and SEE = 0.072). Using the template (17), we designed three new ligands with high inhibitory activities against the α‐amylase enzyme. ADMET predictions for designed molecules met Lipinski's rule and pharmacokinetic profiles. The new Ligands were anchored in α‐amylase's active site, showing good binding affinities. The molecular docking results and binding stability of the selected ligands to the receptor were confirmed through molecular dynamics simulations. The CaverDock program was utilized to identify the tunnels through which ligands are most likely to migrate from the active site to the receptor surface, thereby determining the biological efficacy of the target compounds. The study found compound B1 to be the most effective, and using retrosynthesis, a pathway for the synthesis of these therapeutic prospects was identified.


Copper‐Based MOFs as Heterogeneous Catalyst in Aza–Diels–Alder Reaction for the Synthesis of 6H‐chromeno[4,3‐b]quinoline Derivatives

Karuppaiah Perumal

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Arumugam Santhana Mariappan

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Subramaniyan Nithish Kumar

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[...]

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Subburethinam Ramesh

The present study focuses on the synthesis of copper‐based benzene dicarboxylic acid (Cu BDC) metal‐organic frameworks (MOF) and its application as a catalyst in the synthesis of 6H‐chromeno[4,3‐b] quinoline derivatives via Aza–Diels–Alder reactions. Aromatic amines and derivatives of O‐propargylated salicylaldehyde are employed in this synthetic strategy. The synthesized Cu BDC MOFs were studied using powder X‐ray Diffraction (PXRD), Fourier Transform Infrared spectroscopy (FTIR), Scanning Electron Microscopy (SEM), and energy‐dispersive X‐ray (EDX). The Cu BDC MOF's efficiency and reusability as catalysts have been demonstrated in the Aza‐Diels‐Alder reaction for the first time. Additionally, we proposed a mechanism for the Cu BDC MOF‐mediated synthesis of chromenoquinolines, considering experimental results and literature reports.


Metal‐Coordinated Ligand Radical Species With Non‐innocent Ortho‐aminophenol Functionalities: Reactivity and Catalysis

Akram Ali

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Himanshu Arora

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Amit Rajput

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This review article presents a comprehensive analysis of metal complexes featuring ortho‐aminophenol based non‐innocent ligands in various oxidation states, including dianion/o‐amidophenolate, monoanion/o‐iminosemiquinonato, and o‐iminoquinonato forms. We focus extensively on the reactivity and catalytic properties of these metal complexes, offering insights into their potential applications and behavior in different chemical environments. The ligands are meticulously categorized based on their denticity, providing a clear framework for understanding their coordination chemistry. Correspondingly, the metal complexes are systematically organized according to the sequence of ligands, ensuring a coherent and logical presentation of the data. The structural approach not only highlights the intricate relationships between ligands and metal centers but also facilitates a deeper understanding of their roles in various catalytic processes.


Closed transition‐state mode proposed for the addition reaction.
Asymmetric Mannich‐type reactions of fluorocarbon nucleophiles with imines.
Scope of N‐(tert‐butylsulfinyl)imines 1. Reaction conditions: 1 (0.3 mmol), 2a (0.39 mmol), and KHMDS (0.39 mmol) in THF (1 mL) at −78 °C for 1 h. Yields were refer to isolated yields of the major stereoisomers, and d.r. was determined by ¹⁹F NMR spectroscopy.
Scope of the fluorinated nucleophiles 2. Reaction conditions: 1a (0.3 mmol), 2 (0.39 mmol), and KHMDS (0.39 mmol) in THF (1 mL) at −78 °C for 1 h. Yields refer to isolated yields of the major stereoisomers, and d.r. was determined by ¹⁹F NMR spectroscopy.
Scale‐up synthesis and transformations of compound 3a. Reaction conditions: A) 1a (1.0 mmol), 2a (1.3 mmol), and KHMDS (1.3 mmol) in THF (3 mL) at −78 °C for 1 h. Yields refer to isolated yields of the major stereoisomers, and d.r. was determined by ¹⁹F NMR spectroscopy. B) 3a (0.5 mmol) and HCl (1.0 mmol, 4 M in 1,4‐dioxane) in MeOH at RT for 6 h; NaBH4 (1.0 mmol) in MeOH at 0 °C for 5 h. Yields refer to isolated yields of the major stereoisomers, and d.r. was determined by ¹⁹F NMR spectroscopy.
Base‐Promoted Diastereoselective Addition of 2‐Aryloxy‐2‐Fluoroketones to N‐(tert‐Butylsulfinyl)Imines

The asymmetric construction of a quaternary fluorine‐containing stereogenic carboncenter is highly valuable for the development of fluoroine‐containing bioactive molecules. Herein, a base‐promoted, diastereoselective Mannich‐type reaction of 2‐aryloxy‐2‐fluoroketones with N‐(tert‐butylsulfinyl)imines has been developed. A number of the addition products featuring a fluorinated quaternary stereocarbon centre and a β‐fluoroamine structural motif have been readily obtained in good yields with moderate to good diastereoselectivities. The absolute configuration of the major diasteromer was determined by X‐ray crystallography analysis, and a closed transition‐state mode was proposed to explain the stereochemical outcome of this reaction. In addition, the addition product was efficiently converted into a α‑fluoro‐β‐amino alcohol through desulfinylation followed by reduction of the carbonyl group.


Computational Investigation of Phytochemicals from Aloysia citriodora as Drug Targets for Parkinson's Disease‐Associated Proteins

December 2024

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83 Reads

The exact cause of Parkinson's disease is unknown, and there is currently no cure for the disease. However, there are several treatment options available to help manage its symptoms. The prevalence of PD has been increasing globally, including in Morocco. This study investigated the potential of Aloysia citriodora, also known as lemon verbena, for treating Parkinson's disease. Lemon verbena is a plant commonly used in Morocco for treating central nervous system related diseases. It has been traditionally used as a relaxant and sedative, and its antioxidant and antimicrobial properties have been documented. In this study, we employed molecular docking against multiple targets associated with PD to evaluate the binding affinities of the phytochemicals present in lemon verbena and elucidate their interaction profiles. Interestingly, catechin emerged as a promising bioactive molecule, outperforming reference drugs in interactions with four proteins. Pharmacokinetic/toxicity predictions were conducted to evaluate the drug‐likeness of the phytocompounds. Finally, molecular dynamics simulations were performed to evaluate the stability of the protein‐ligand complexes over time. By integrating computational methods, this investigation aimed to uncover the therapeutic potential of Aloysia citriodora compounds in Parkinson's disease management and provide valuable insights into their molecular interactions and pharmacokinetic properties. The findings of this study suggest that Aloysia citriodora, particularly its constituent catechin, has the potential to be a therapeutic agent for PD. Further research is needed to validate these findings in experimental and clinical settings.


The aggregation pheromone of Odontothrips loti (Haliday) and its stereoisomers.
Retrosynthetic analysis of the aggregation pheromone 1a.
Synthesis of chiral acids (R)‐ and (S)‐5.
Synthesis of chiral lavandulols (R)‐ and (S)‐11.
Synthesis of the aggregation pheromone 1a and its stereoisomers 1c‐d.
Enantioselective Synthesis of the Aggregation Pheromone of Odontothrips loti (Haliday) and Its Stereoisomers

Odontothrips loti (Haliday) is a thrip pest of leguminous plants. The aggregation pheromone of this pest and its stereoisomers have been synthesized. The central of this strategy involved enantioselective cross‐coupling of racemic benzyl 2‐bromopropanoate with alkenyl Grignard, Evans’ chiral auxiliaries and Yamaguchi esterification of chiral 2‐methylbutanoic acid with chiral lavandulol.


Rhodamine‐Based Fluorescence Probe for Monitoring of Lysosomal pH: Spectroscopic Insights and Cellular Applications

Lysosomes play a pivotal role in various cellular processes, and their dysregulation can lead to severe health conditions. Monitoring lysosomal pH changes in real time is crucial for understanding and controlling lysosome‐related disorders. Herein, we report the development of a rhodamine‐based fluorescence probe, Rh‐Mo, designed for lysosomal pH sensing and lysosome‐specific imaging of human cells. Spectroscopic studies reveal that Rh‐Mo undergoes a color change and fluorescence enhancement in acidic conditions. The probe exhibits a high fluorescence quantum yield at acidic pH (0.84 at pH = 4.0) and a pKa value of 5.85, enabling sensitive detection of lysosomal pH changes. Theoretical calculations support the mechanism of protonation‐induced ring opening, elucidating the spectroscopic behavior of Rh‐Mo. In cellular studies, Rh‐Mo exhibits low cytotoxicity and efficient uptake and colocalization with lysosomes in MCF‐7 cells, highlighting its potential for bioimaging applications.


Biologically active molecules containing a thiosulfonate motif.
Synthetic methods to prepare thiosulfonates using disulfides.
Large‐scale synthesis.
Control experiments. nd = not detected.
Plausible mechanistic pathway.
Iodine/TBHP‐Promoted Cross Coupling of N‐Hydroxy Aryl Sulfonamides and Disulfides to Synthesize Unsymmetrical Thiosulfonates

An efficient and novel method has been developed for the synthesis of structurally diverse unsymmetrical thiosulfonates via the oxidative coupling reactions of N‐hydroxy aryl sulfonamides and disulfides. The iodine and TBHP system enables the transformations to afford a variety of thiosulfonates with good to high yields. Furthermore, the large‐scale synthesis and practical application to access sulfonamide have been investigated. Notably, the present protocol offers easily accessible materials, a wide range of substrates, radical pathways, and metal‐free conditions.


Silica Supported Boric Acid (H3BO3‐SiO2): An Extravagant Catalyst for One‐Pot Transesterification‐Biginelli Reaction Under Solvent‐Free Condition

Present study aimed to develop an eco‐friendly protocol for the synthesis of diverse structure of 3,4‐dihydropyrimidin‐2(1H)‐one/thione via one‐pot transesterification–multicomponent reaction using silica‐supported boric acid (H3BO3‐SiO2) as catalyst. This one‐pot trans‐esterification of commercially available β‐ketoesters such as methyl or ethyl acetoacetate followed by multicomponent reactions with aldehydes and urea or thiourea under solvent‐free conditions at 100 °C afforded diverse structures of DHPM's. The catalyst used in the reaction can be recycled without significant loss of its activity which was verified by comparing SEM‐EDX micrographs of freshly prepared catalyst with the recycled one. The notable features of the present protocol are its ease‐of‐use, wide substrate scope, mild reaction conditions, most simplified work‐up process, less hazardous catalysts and so on. Thus, in our opinion, the present methodology is a superior and more practical greener route for the production of dihydropyrimidinones/thiones of biological importance.


Schematic of hydrothermal carbonization to synthesize carbon dots (CDs) from banana peels. The process includes drying at 60 °C for 48 h, grinding, stirring at 70–75 °C for 2 h, and hydrothermal treatment at 130 °C for 4 h. After centrifugation at 8000 rpm, the supernatant undergoes filtration, 24 h dialysis with a 3.5 kDa membrane, and 24 h lyophilization, efficiently converting agricultural waste into nanomaterials.
(a) ATR‐FTIR spectrum of the synthesized CDs showing the presence of various functional groups, including ─OH, N─H, C═O, C═C, C─O─C, C─N, and C─N─C. These functional groups were contributed to the excellent aqueous stability and solubility of the CDs; (b) XRD pattern of the synthesized CDs, showing a broad peak at 2θ = 22, corresponding to the (002) planes of carbon‐based materials, indicating a primarily graphitic structure with some amorphous content; (c and d) HRTEM images of the synthesized CDs. Insert represents a narrow particle size distribution ranging from 1 to 3 nm, with an average diameter of approximately 1.90 nm. The inset shows the particle size histogram fitted with a Gaussian model; (e) HRTEM images of the synthesized CDs with Cr(VI); (f) Zeta potential of CDs as a function of pH, showing a decrease in zeta potential from −2.5 mV at pH 2.4 to −35 mV at pH 11.4. The addition of Cr(VI) at pH 4.5 resulted in a positive shift in zeta potential from −18 mV to −10 mV, indicating the charge neutralization due to electrostatic interactions between CDs and Cr(VI).
(a) UV−vis absorption spectrum of CDs, showing a broad band from 250 to 350 nm with a sharp peak at 282 nm (π−π* transition of C═C bonds and a secondary peak at 325 nm (n−π* transition of C═O bonds), indicating the aromatic π‐systems and surface functionalization; (b) The image represents the fluorescence of CDs under the UV chamber; (c) Fluorescence spectra of CDs, with an optimal excitation at 330 nm and maximum emission at 440 nm. There is a shift in emission peaks from 440 nm to 530 nm as excitation increases from 320 to 450 nm, illustrating quantum confinement and surface state effects.
(a) Fluorescence quenching of CDs by different metal ions. The quenching effect is most pronounced for Cr(VI), demonstrating the high selectivity of the CDs towards Cr(VI) compared to other metal ions; it can be noted that fluorescent peaks of CDs and Hg²⁺ overlapped with each other, zooming the plot will make it evident; (b) Comparative selectivity of CDs towards Cr(VI) over other metal ions, based on fluorescence quenching. Cr(VI) shows significantly greater quenching, indicating the specificity of the CDs for Cr(VI) detection; (c) Selectivity of CDs for Cr(VI) coexisting with 1 mM of other metal ions and green color represents reduction in fluorescence intensity observed when 1 mL of aqueous solution of CDs was mixed with 100 µL solution of each of the 10 metal ions of same concentration; (d) The fluorescence intensity of CDs at 440 nm decreases with increasing Cr(VI) concentration (5 µL to 60 µL), illustrating the sensitivity of the CDs to Cr(VI). In Figure 4d it is mentioned as µL for the best understanding of the readers and having a clarity in the volume; (e) Stern–Volmer plot was showing the linear relationship between the concentration of Cr(VI) and the fluorescence quenching of CDs, with a strong correlation coefficient (R² = 0.98536), indicating reliable and linear detection across the tested concentration range. A linear response was observed between Cr(VI) concentration and a decrease in fluorescence intensity in the 2.5–30 µM range.
XPS analysis of (a) wide range survey analysis; (b) Cr 2p core spectra; and (c) N 1s core spectra for fresh and spent materials.
Ultrasensitive and Selective Detection of Chromium(VI) Using Biowaste Derived Fluorescent Nanoprobes of Hydrothermally Synthesized Carbon‐Dots

December 2024

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The Selective detection of hexavalent chromium Cr(VI), a highly toxic and carcinogenic form of chromium, at nanomolar concentration is critical due to its widespread industrial use and severe environmental and health impacts. This study presents the synthesis and application of carbon dots (CDs) derived from banana peel biowaste as a fluorescent nanosensor for the ultrasensitive and selective detection of Cr(VI). The CDs were synthesized through hydrothermal carbonization, yielding an average size of 1.9 nm, a quantum yield of 5%, and maximum fluorescence emission at 440 nm. The CDs displayed strong fluorescence quenching in Cr(VI), with minimal interference from other metal ions, highlighting their higher selectivity. CDs detection limit for Cr(VI) was determined as 52 nM or 2.7 ppb, significantly lower than those reported in recent studies, demonstrating the superior sensitivity. The quenching mechanism was further explored using X‐ray photoelectron spectroscopy (XPS), indicating that Cr(VI) undergoes reduction to Cr(III) upon interaction with the nitrogen‐containing surface functional groups of the CDs, suggesting a chemisorption process. This approach aligns with circular economy principles and supports achieving sustainable development goals (SDGs). Utilizing biowaste for synthesizing nanomaterials offers a promising pathway for creating environment friendly and cost‐effective sensors for detecting toxic metals.


Modulating Biomimetic Peroxidase Activity of CuMOFs Through Ligand Engineering: Sensitive Colorimetric Detection of H2O2 and Glutathione

Natural peroxidase enzymes are widely utilized for various diagnostic applications, yet their inherent instability and susceptibility to external factors pose challenges. This study introduces a ligand engineering approach to fine‐tune the peroxidase enzyme‐like activity of copper‐based metal‐organic frameworks (MOFs). We have rationally modulated the enzyme‐mimicking activity of a series of Cu‐BDC‐X based MOFs via employment of various ligands (BDC = 1,4‐benzene dicarboxylic acid; CuMOF‐1, X═H2O; CuMOF‐2, X═4,4′‐bipyridine and CuMOF‐3, X═N‐methylimidazole). As compared to its analogues, CuMOF‐3 exhibited an enhanced catalytic activity, most likely due to N‐methylimidazole‐induced structural distortion that fine‐tunes the metal's electronic environment and improves substrate interactions. Additionally, this modification allowed CuMOF‐3 to be miniaturized to the nanoscale, enhancing its catalytic performance. Mechanistic investigations revealed the generation of •OH as reactive oxygen species (ROS) to accelerate tetramethylbenzidine oxidation, promoting peroxidase‐like activity. The observed catalytic behavior of CuMOF‐3 followed Michaelis–Menten kinetics, exhibiting lower Km value compared to those of natural peroxidase enzymes. Under optimized conditions, CuMOF‐3 facilitated the development of a colorimetric assay for sensitive detection of H2O2 and glutathione (GSH) in various spiked food samples. This study uniquely demonstrates the impact of tailored ligand combinations and MOF geometry on optimizing peroxidase‐mimicking activity, providing a new direction for the design of high‐performance colorimetric diagnostic tools in the food processing industry.


Journal metrics


1.9 (2023)

Journal Impact Factor™


46%

Acceptance rate


3.3 (2023)

CiteScore™


28 days

Submission to first decision


$3,840 / £2,540 / €3,190

Article processing charge

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