May 2025
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7 Reads
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
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May 2025
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7 Reads
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
February 2025
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1 Read
Analytical Biochemistry
January 2025
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32 Reads
Applied Biochemistry and Biotechnology
Diabetes affects approximately 422 million people worldwide, leading to 1.5 million deaths annually and causing severe complications such as kidney failure, neuropathy, and cardiovascular disease. Aldose reductase (AR), a key enzyme in the polyol pathway, is an important therapeutic target for managing these complications. The high cost, severe side effects, and rising drug resistance in traditional diabetes treatments underscore the urgent need for novel AR-targeting antidiabetic agents. Ficus benjamina used in traditional medicine demonstrates promising potential for diabetes management. This study investigated the antidiabetic potential of F. benjamina phytocompounds targeting AR receptor employing a structure-based drug design approach to identify potential antidiabetic drug agents. Using molecular docking, ADMET analysis, molecular dynamics (MD) simulation, MM/GBSA, MM/PBSA, and DFT calculations, we identified three promising lead compounds: adenocarpine (− 9.2 kcal/mol), marmesin (− 8.8 kcal/mol), and lycocernuine (− 8.4 kcal/mol). These compounds presented favorable pharmacokinetic, pharmacodynamic, and toxicity profiles, with a 500-ns MD simulation confirming their stability, supported by PCA and Gibbs FEL analysis. MM/GBSA study identified adenocarpine (− 72.53 kcal/mol) as the best compound, outperforming marmesin (− 70 kcal/mol) and lycocernuine (− 61.95 kcal/mol). DFT analysis revealed that adenocarpine exhibited the highest molecular reactivity (3.914 eV), while lycocernuine demonstrated the greatest kinetic stability (6.377 eV). Marmesin and lycocernuine showed increased reactivity upon transitioning from the free states (4.441 eV and 6.377 eV, respectively) to the bound states (4.359 eV and 6.231 eV, respectively). These results could lead to the development of adenocarpine, marmesin, and lycocernuine as novel drug candidates for diabetes, warranting further in vitro and in vivo validation.
January 2025
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15 Reads
Luminescence
In this study, a sensitive and selective spectrofluorimetric method was developed for the determination of the antidiabetic drug nateglinide based on its reaction with the xanthene dye acid red 87 (AR87). A fluorescence quenching process was observed for the AR87 at 545 nm upon the addition of nateglinide, which was exploited for the quantitative analysis. The reaction mechanism was investigated using quantum mechanical calculations suggesting a transfer between the electron‐rich AR87 and the electron‐deficient nateglinide. Additionally, the stoichiometry of the interaction was determined through Job's method revealing a 1:1 nateglinide–AR87 complex formation. The experimental parameters were optimized using a Box–Behnken design of experiments, including pH, reagent concentration, and buffer volume. The optimized method was validated according to ICH guidelines, demonstrating excellent linearity in the range of 0.1–3.0 μg/mL, with a detection limit of 0.0320 μg/mL and a quantitation limit of 0.0961 μg/mL. Furthermore, the greenness and blueness of the method were assessed using the AGREE and BAGI indices, indicating an environmentally friendly procedure. The developed method was successfully applied for the determination of nateglinide in pharmaceutical dosage forms and spiked human plasma samples posing a promising analytical tool for clinical and quality control applications.
January 2025
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14 Reads
The present study applied a combined analytical quality-by-design and green analytical chemistry approach to develop an HPLC method for the determination of four cephalosporin pharmaceuticals in both their formulations and water samples. These drugs include ceftriaxone, cefotaxime, ceftazidime and cefoperazone. A Box–Behnken experimental design was employed to optimize three chromatographic parameters: mobile phase composition, flow rate and buffer pH. The predicted optimal conditions involved using a mobile phase of acetonitrile and 0.04 M phosphate buffer at pH 6 in a 7:93 (v/v) ratio, pumped at 1.3 mL/min through a Nucleosil C18 (4.6 × 250 mm, 5 μm) column with UV detection at 240 nm. Under these optimum conditions, the developed HPLC method successfully separated the four drugs with good resolution in less than 6 min. Linearity was established across the concentration ranges of 5–300 µg/mL for ceftriaxone and cefotaxime, 5–400 µg/mL for ceftazidime and 5–100 µg/mL for cefoperazone. Furthermore, full validation of the method in terms of accuracy, precision, specificity and robustness was carried out as per ICH guidelines. The greenness profile of the optimized HPLC method was also evaluated using the Analytical GREEnness (AGREE) tool and found to be environmentally friendly with AGREE score of 0.75, making it a greener alternative for quality control and routine analysis of the investigated cephalosporins in their pharmaceutical formulations and tap water samples. Furthermore, the blueness assessment of the proposed HPLC method using the blue applicability grade index (BAGI) tool yielded a value of 77.5, indicating its high analytical practicality and substantial potential for routine analysis applications.
December 2024
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171 Reads
The corrosion of metals in acidic environments remains a significant challenge, driving the search for sustainable and eco-friendly inhibitors derived from natural sources. This study evaluates the corrosion inhibition potential of three extracts from Cannabis sativa L., namely ethanol extract (EET), hexane extract (EHX), and dichloromethane extract (EDM), for mild steel in a 1 M HCl acidic medium. The investigation employed weight loss (WL) measurements, electrochemical impedance spectro-scopy (EIS), and potentiodynamic polarization (PDP) techniques. To understand their inhibitive performance, density functional theory (DFT) was used. For a more comprehensive theoretical analysis, Monte Carlo (MC) and molecular dynamics (MD) simulations were used. The corrosion inhibition efficiency increased with the increase of EET, EHX, and EDM concentrations up to 91 %, 89 %, and 83 %, respectively, obtained at 308 K for a 0.8 g/L concentration. Polarization studies classify EET, EHX, and EDM as mixed-type inhibitors with a predominantly anodic effect, functioning through adsorption on the metal surface. The adsorption of these extracts on mild steel conforms to the Langmuir isotherm model, with adsorption equilibrium constants (K ads) of 3.0143 M, 5.1245 M, and 2.2009 M for EET, EHX, and EDM, respectively, highlighting their potential as effective corrosion inhibitors. The EET extract exhibits a high activation energy (E a) of 101.70 kJ/mol, while the EHX and EDM extracts show E a values of 79.05 kJ/mol and 82.93 kJ/mol, respectively, all significantly higher than the E a of blank, which is 30.23 kJ/mol, indicating that the extracts effectively inhibit corrosion by increasing the activation energy, with EET being the most potent inhibitor. Theoretical approaches based on DFT, MC, and MD simulations clearly explain the mode of adsorption of the majority of molecules on the metal surface. The inhibition process may result from a synergistic intermolecular effect of the major compounds in the extract, which interact at various active adsorption sites on the metal surface. Simulations indicate that catechin dihydrate in EET (52.42 %), linoleic acid in EHX (42.92 %), and naringenin in EDM (41.92 %) are close to the metal surface, suggesting strong interactions with the material. The results obtained from experimental measurements and theoretical calculations agree, highlighting the potential for developing more sustainable corrosion inhibitors based on plant-derived compounds.
November 2024
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149 Reads
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1 Citation
Introduction Many beneficial compounds found in fig leaves can be used in tea and medicine. These compounds aid with digestion, reduce inflammation, and treat diabetes and bronchitis. Chetoui, Malha, Ghoudane, and Onk Hmam fig leaf hydro-ethanol extracts from Eastern Morocco were analyzed for metabolites and biological activities. Methods, results, and discussion HPLC-UV examination revealed that the leaf extract included mainly caffeine, rutin, and ferrulic acid. Spectrophometric results show that Malha leaf is rich in polyphenols (62.6 ± 1.3 mg GAE/g) and flavonoids (26.2 ± 0.1 mg QE/g). Chetoui leaf contains the highest vitamin C content (8.2 ± 0.1 mg Asc A/100 g DW), while Onk Hmam leaf has the highest condensed tannin (4.9 ± 0.1 mg CatE/g). The investigations found that all leaf extracts were antioxidant-rich, with strong Pearson bivariate correlation between bioactive polyphenol levels and antioxidant tests for DPPH, β-carotene, ABTS, and TAC (values of −0.93, −0.94, −0.85, and 0.98, respectively). The coefficients for flavonoid content were −0.89, −0.89, −0.97, and 0.80, respectively. Disk diffusion and MIC results show that the hydro-ethanol fig leaf extracts eliminate fungi and bacteria. In addition, these fig leaf extracts showed promise cytotoxicity against the breast cancer cell lines MCF-7, MDA-MB-231, and MDA-MB-436 and an interesting selectivity index. In silico leaf bioactive component analysis revealed that myricitin inhibited NADPH oxidase the greatest (gscore −6.59 Kcal/mol). Trans-ferulic acid inhibits Escherichia coli beta-ketoacyl-[acyl carrier protein] synthase (−6.55 kcal/mol), whereas quercetin inhibits Staphylococcus aureus nucleoside diphosphate kinase (−8.99). CYP51 from Candida albicans is best treated with kaempferol and myricitin. Both had a glide gscore of −7.84 kcal/mol. Rutin has the most potent Sespace 3 anticancer activity, with a glide gscore of −7.09 kcal/mol. Conclusion This research indicates that fig leaf extracts from the region can be used in medicine, food, natural cosmetics, and breast cancer prevention. To maximize the value of these leaves, their use must be carefully studied. Naturally, this fortunate tree’s diversity must be preserved and enhanced.
November 2024
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48 Reads
Journal of Biomolecular Structure and Dynamics
The underdeveloped countries with large populations are facing a grave global threat in the form of cholera. Vibrio cholerae, the etiologic agent of Cholera has drawn attention recently due to antimicro-bial resistance and resulting outbreaks that necessitates establishment of novel medications to counteract virulence and viability of the pathogen. Sterculia urens Roxb. (Malvaceae) is an ethnomedicinally important tree, which harbors a good number of bioactive phytocompounds. In the present study, 53 phytocompounds of S. urens were screened against the promising target ToxT of V. cholerae employing structure-based drug design approach that revealed three lead compounds, viz., 4,4,5,8-Tetramethylchroman-2-ol (À 8.2 kcal/mol), Beta-Bisabolol (À 8.2 kcal/mol) and Ledol (À 8.7 kcal/mol) with satisfactory ADMET properties. Molecular dynamics simulation for 150 ns unveiled notable compact-ness and structural stability for the lead compounds considering RMSD, RMSF, Rg, MolSA, PSA and protein-ligand contacts parameters. Molecular mechanics-based MM/GBSA binding energy calculation revealed Beta-Bisabolol (À 66.74 kcal/mol) to have better scores than 4,4,5,8-Tetramethylchroman-2-ol (À 47.42 kcal/mol) and Ledol (À 65.79 kcal/mol). Enzymes were mostly found as drug target class, and Nabilone was found as a structurally similar analog for 4,4,5,8-Tetramethylchroman-2-ol. These discoveries could aid in revealing new antibacterial medications targeting ToxT to combat Cholera. ARTICLE HISTORY
November 2024
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19 Reads
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
September 2024
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154 Reads
Maize (Zea mays L.) is known to be one of the current crops with wide adaptability and the potential to grow in various agroecological zones. It has been titled as “queen of cereals” group owing to its high genetic yield capability and abundance among the cereal crop. This study highlights the nutritive composition, phytochemical composition, pharmaceutical properties, and the unconventional use (like ethanol production) of maize plant parts such as the husk, silk, and cob, along with their utilisation in the food sector and pharmaceutical industries. Apart from the kernels, bulk of the harvest, if not used as manure, is majorly treated as waste and is usually discarded. Maize can be incorporated and utilised in the waste management of crop residues. The industrial significance of the maize crop is unmatched when compared to other cereal crops and it is used as a raw material for over 3,000 products in various sectors namely, sweeteners, cosmetics, textiles, gum, alcoholic beverages, films, package, and paper industries. Each part of the maize plant is rich in macronutrients (carbohydrates and proteins) and micronutrients (vitamins and minerals) along with other phytochemical constituents due to which it has an immense scope to be used in value-added products providing various pharmacological properties.
... The Folin-Ciocalteu (FC) method was used to determine the total phenolic content (TPC) 17 . 100 µL extract mixed with 500 µL FC reagent and 400 µL of 7.5% (w/v) Na2CO3. ...
November 2024
... Synthesis of nanoparticles employing eco-friendly techniques is necessary, as the Earth struggles with the barrage of pollutants, in all the spheres of life. These problems are the main reason for the switch to greener nanoparticle synthesis methods [3,4] Naturally sourced plant samples have huge potential to accomplish both stabilizing and reducing functions when metal nanoparticles are synthesized [5]. ...
September 2024
... According to Kang et al. [18] , there has been a recent rise in the consumption of foxtail millet and other millets all over the world as consumers become more aware of the nutritive value of these grains. With their high levels of fiber, protein, and micronutrients, these millets are considered "newgeneration" foods, especially among the health-conscious and those who prefer gluten-free foods. ...
September 2024
... The anthocyanins found in Silky Corn hair fibre have demonstrated significant antiinflammatory, anticancer, and antioxidant effects. The Silky Corn hair fibre (SCHF) has been proven as a candidate to prevent the formation of biofilm by certain bacteria in the oral cavity, which are known to cause dental caries, including Streptococcus Mutans, Staphylococcus aureus, Pseudomonas aeruginosa, and Bacillus subtilis and others [3,4]. Therefore, Silky Corn hair fibre (SCHF) could serve as a pivotal, naturally accessible source for developing a clinically smart or active biomaterial. ...
August 2024
... The compounds' simplified molecular input line entry system (SMILES) could be accessed through the PubChem database. ADMETlab 3.0 was used to assess the physicochemical and therapeutic qualities of the chemicals found in the Artocarpus communis seed hexane fraction [25]. Aqueous solubility, topological polar surface area, number of hydrogen bond donors/acceptors, number of heteroatoms, number of rings, number of atoms in the largest ring, number of rotatable bonds, n-octanol/water distribution coefficient (and at pH = 7.4), and number of rings were among these properties. ...
July 2024
... The virtual screening results of Mohapatra et al. (2024) highlighted kaempferol and piperine as noteworthy candidates against the A42R profilin-like protein, with binding energies of -6.98 and -5.57 kcal/mol, respectively. ...
June 2024
Journal of Biosafety and Biosecurity
... Synthesis of nanoparticles employing eco-friendly techniques is necessary, as the Earth struggles with the barrage of pollutants, in all the spheres of life. These problems are the main reason for the switch to greener nanoparticle synthesis methods [3,4] Naturally sourced plant samples have huge potential to accomplish both stabilizing and reducing functions when metal nanoparticles are synthesized [5]. ...
June 2024
... Induced mutations (gamma irradiation-mediated) were reported to develop A. hypogaea mutants (M1 generation) with improved seeds having enhanced biochemical composition [101]. Employing a range of molecular-genetic and other approaches, biofortification of Fe and Zn metal ions was done in A. hypogaea oilseeds [102,103], improvements were achieved in the A. hypogaea health and productivity, and its nutritional quality [2, 104], and also the carcinogenic and immunosuppressive aflatoxin contamination [105,106] and allergens [107] were minimized. FAD2 cis-regulatory motifs were modified in A. hypogaea employing a CRISPR/Cas9-based site-specific genome modification approach [108]. ...
June 2024
ACS Omega
... The purity and biocompatibility of MPS and Se-NP S were supported by the near absence of other absorption peaks, aside from characteristic peaks around 2 KeV representing Au, which was applied to prevent electronic charging during analysis. Similar findings have been reported for GLP (Tang et al., 2021), SPs , and RMLP ( (Amudha et al., 2024). The average crystal size of MPS-NP S , GOS-NPs and Se-NPs calculated using Debye-Scherrer equation was 59.74, 91.29 and 156.14 nm respectively, which is consistent with the results of the particle size analysis. ...
March 2024
... Examples of commonly used tools are AutoDock Vina, AutoDock GOLD, Discovery Studio, FRED, Glide, ICM, Surflex, MCDock, MOE-Dock, FlexX, DOCK, LeDock, rDock, Cdcker, LigandFit, and UCSF Dock [134]. Molecular docking has become indispensable in identifying molecular targets of nutraceuticals in the treatment of several diseases [124] For instance, during the COVID-19 pandemic, molecular docking was instrumental in assessing and validating the ability of phytochemical ligands to interact with druggable targets for SARS-CoV-2 replication and pathogenesis [135] Among the predicted SARS-CoV-2 targets, the main protease or 3C-like protease (3CLpro) stood out as a significant druggable target due to its high conservation and the fatal impact its mutation would have on the virus [136]. A study by Tiwari et al. (2024) screened 408 phytochemicals from several plants that possess antiviral properties against the protein furin. ...
March 2024
Saudi Pharmaceutical Journal