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Introduction
I am working in the chemistry department of the sivas republic university. I am a theoretical organic chemist. I'm optimizing molecules using the gaussian program. Calculate NMR, IR and UV-vis spectra of molecules using optimized structures. molecules interact with metals. I investigate the corrosion inhibitor properties of molecules.I'm doing a docking calculation to compare biological activity against proteins.
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Publications
Publications (293)
A new series of hydrazone derivatives ( 1a-1l ) were prepared from a condensation reaction between different hydrazide derivatives and 3-formylbenzoic acid. Through the use of several spectral techniques, such as ¹ H-NMR, ¹³ C-NMR, and elemental analysis, the structures of the compounds were clarified. The crystal structure of compound 1d was obtai...
Schiff bases, azomethine group containing compounds, form a significant class in pharmaceutical and medicinal chemistry with biologic applications. In this study, two new Schiff base molecules (7 and 9) were synthesized from the condensation reaction of 1-amino-5-(4-methylbenzoyl)-4-p-tolylpyrimidin-2(1H)-one (Z1) with 3-chlorobenzaldehyde and 3-fl...
This work is based on the synthesis of new ether derivatives bearing benzothiazole scaffold through multi‐step reaction process. Initially, benzothiazole was prepared by refluxing 4‐hydroxybenzaldehyde with amino thiophenol having sodium metabisulfite in DMF; subsequently the product was further refluxed with different substituted benzyl and alkyl...
The potential adsorbent for inhibitors of corrosion in HCl 1.0 M was investigated using experimental and modeling data on a novel cationic polymeric resin composite called Amberlite™ IRC-200. The resin has a significantly better ability to adsorb the Ni(II) ions. Molecular dynamics (MD), scanning electron microscopy (SEM), Fourier transform infrare...
Phenolic compounds are a new class of Carbonic Anhydrase inhibitors (CAIs). Despite numerous advancements in treatment approaches, cancer continues to be a growing health problem worldwide. In our study, we tested the effects of 4-hydroxy-3-methoxyacetophenone (1) , doxycycline hydrochloride (2) , 5,7-dichloro-8-hydroxyquinoline (3) , methyl 3,4,5-...
In the presented study, a series of methoxylated pyrazoline compounds containing amine (Py1-NH2 and Py2-NH2), tosyl (Py1-Ts and Py2-Ts), and nitrile (Py1-CN and Py2-CN) group were synthesized The structures of these compounds were clarified (by MS, FT-IR, and NMR analysis) through the use of mass spectral (spectrometer), FT-IR (spectrophotometer),...
Herpes simplex virus (HSV) is a DNA virus belonging to the family Herpesviridae that causes widespread infections in humans [1]. HSV is a widespread pathogen worldwide and is associated with infections affecting especially the skin, mucosa, eyes, and central nervous system. HSV is divided into two main types: herpes simplex virus type 1 (HSV-1) and...
Breast cancer is one of the most common types of cancer among women worldwide and is one of the leading causes of cancer-related deaths [1]. Although it can be seen in all age groups, it occurs more frequently in the postmenopausal period. Breast cancer occurs as a result of the uncontrolled growth and proliferation of cells in the breast tissue. T...
Influenza A virus is an enveloped, segmented, single-stranded RNA virus belonging to the Orthomyxoviridae family. This virus, which is common among humans and animals, is known for causing both seasonal flu epidemics and devastating pandemics worldwide in the past. It is one of the focal points of the scientific world due to its serious effects on...
Influenza A virus is a pathogen of global concern with its high transmissibility and continuous evolution capacity, which has significant effects on human and animal health. The genetic flexibility of the virus has led to the emergence of dangerous subtypes that can cause both seasonal influenza epidemics and pandemics in the human population. The...
Spleen cancer, which is also referred to as splenic neoplasm, is an extremely uncommon form of cancer that mostly affects the spleen, which is an organ that plays an essential role in the creation of lymphocytes and the filtering of blood. There are a number of cancers that can arise in the spleen or spread from other parts of the body, despite the...
Single crystals of the dithiobis-(formamidinium) bis-(hydrogen sulfate) C2H8N4S22+·2HSO4− hybrid compound was growth by slow evaporation method at room temperature. The crystal structure was rediscussed with more detailed structural investigations than the previously reported structure (CCDC 1876435). The compound was characterized through several...
Hepatitis B is one of the most common and dangerous infectious diseases worldwide, primarily affecting the liver and causing a wide spectrum of health issues ranging from mild, acute infections to severe, chronic conditions that can lead to life-threatening complications. The Hepatitis B virus (HBV), a small DNA virus, is transmitted through direct...
Colorectal cancer (CRC) remains a prevalent type of malignancy worldwide, ranking as the third most commonly diagnosed cancer and the second leading cause of cancer-related mortality [1]. It typically originates from epithelial cells within the colon or rectum and progresses over time from benign adenomatous polyps to invasive cancer. The activity...
Functionalized isoxazoles provide valuable structural motifs, opening up a wide range of uses in the medicinal, pharmacological, and pharmaceutical fields. Within this scope, an efficient approach has been adopted to synthesize a novel series of functionalized isoxazole derivatives, starting from aza-aurone, providing reproducible access to the des...
Vaccination against Hepatitis B, introduced in the 1980s, has been a game-changing public health intervention, reducing the incidence of new HBV infections in countries where routine infant vaccination programs are implemented. The HBV vaccine is safe and effective, offering long-term protection against the virus and dramatically decreasing the occ...
Although it is not known exactly how histone processes are regulated by modifications, it can be studied by two mechanisms in general. First, any PTM addition to the histone protein can affect the connections between nucleosomes and its binding to DNA. The latter can facilitate or inhibit attachment to chromatin, depending on the addition. Differen...
Cancer is generally a type of disease that occurs as a result of uncontrolled cell growth and division in the body. Most types of cancer fit this general definition. These types of cancer research has focused on the discovery of new markers for the purpose of diagnosing, treating and evaluating the prognosis of the disease. Traditionally, genetic a...
A series of benzothiazine derivatives (1–17) were synthesized via an intermolecular cyclocondensation reaction involving 2‐aminothiophenol (i) and substituted phenacyl bromide (ii). Structural elucidation of these synthetic derivatives utilized EI–MS, HR‐EIMS, ¹H NMR, and ¹³C NMR spectroscopic techniques. The synthesized analogs were evaluated agai...
The COVID-19 pandemic has emerged as an unprecedented global health crisis in modern history, affecting the lives of billions of people around the world. First appearing in Wuhan, China in late 2019, the disease quickly spread to many countries and became a global threat. Triggered by a coronavirus called SARS-CoV-2, COVID-19 causes a serious infec...
COVID-19 is a disease that has had a profound impact on the world and is considered one of the most devastating health crises of modern times. First appearing in Wuhan, China in December 2019, the disease was triggered by a type of coronavirus called SARS-CoV-2. COVID-19's direct effects on public health are as remarkable as its effects on the glob...
Disease is a very broad area that has social, spiritual, psychosexual and psychosocial aspects in addition to organic dimensions and physiopathological conditions. Pancreatic cancer is known to be an aggressive type of cancer. Therefore, it is difficult to treat. Treatment options include surgery, chemotherapy, radiotherapy, immunotherapy, and canc...
Substantial research is currently conducted focusing on the development of promising antiviral drugs employing in silico screening and drug repurposing strategies against SARS-CoV-2. The current study aims at identifying lead molecules targeting SARS-CoV-2 by the application of in silico and molecular dynamics (MD) approaches from phytoconstituents...
In this study, the dissolution of a cathode of Li-ion batteries (CLIB) in a deep eutectic solvent (DES) composed of choline chloride (ChCl) and glucose (G) was investigated using the response surface methodology (RSM) experimental design. The temperature ranged from 45 to 105 °C, time from 2 to 26 h, agitation from 250 to 850 rpm, and DES/CLIB rati...
Hypopharyngeal cancer is rare subtype of head and neck cancers with relatively
poor prognosis. Current therapeutic modalities lack the potential to
provide patients with better clinical outcome and quality of life. This
study was conducted on the synthesis of 2-methoxy-4-((3-alkyl(aryl)-5-oxo-
1H-1,2,4-triazol-4(5H)-ylimino)-methyl)-phenyl-4-(2-met...
The field of corrosion has recently been considered a productive field for scientific research. With the increasing use of metals in several industrial fields, such as metal construction, the construction of arches and the automobile industry, the problem of corrosion is an important issue. To solve the corrosion problem of metal materials, several...
Lung cancer is among the most prevalent cancer types and the primary cause of mortality for both men and women globally. This malignancy, commonly found in older individuals, is generally detected late due to the absence of early-stage signs. The activity comparison of N-(2-(Dimethylamino)ethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide a...
Liver cancer is a fatal disease that occurs with the uncontrolled growth of cells in the liver and is considered a major public health problem worldwide. The liver has many vital functions, from nutrient metabolism to detoxification of toxins. The activity comparison of N-(2-(Piperidin-1-yl)ethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-benzenesulfonamid...
Epigenetic information appears to be an inheritable phenomenon as it is vertically transferred to the daughter cells. The main vehicles of the information are DNA methylation, acetylation of histones, and noncoding RNA species. It has been evidenced that the change in this information can dramatically lead to various cancer phenotypes in a rather s...
Electrochemical sensors are used in the pharmaceutical industry for sensitive, high-accuracy, quick response times, low detection limits, user-friendly, and reasonably priced analyses. Pharmaceutical sensing includes methods for pharmaceutical applications like drug recognition, detection, and analysis. The key to improving sensor sensitivity and p...
The separation and detection of biological molecules constitute an important area of modern biotechnology. These processes enable the isolation and identification of specific molecules from complex organisms at the cellular level. An important development in this field is the use of magnetic nanoparticles. Thanks to their special properties, magnet...
Electrochemical sensors find wide application in the environmental and biomedical
fields, as well as in the food, oil, and agricultural sectors, as they provide a low-cost
solution for detection. Electrochemical sensors have become a more appealing alternative
for pharmaceutical applications in recent years due to their capacity to analyze
analytes...
Synthesis of novel unnatural amino acids (UAAs) from 4‐oxo‐4‐phenylbut‐2‐enoic acid derivatives with intramolecular aza‐Michael addition reaction in the presence of chlorosulfonyl isocyanate (CSI) was reported in soft conditions without any metal catalyst. Acids and base as a catalyst, and solvents effects were investigated for the synthesis of nov...
The current research divulges the synthesis of two new Schiff base (SB) (LNAPH/LO-VAN) derived from 8-aminoquinoline (8-AMQ) in the presence of 2-hydroxy naphthaldehyde (NAPH) and ortho-vanillin (O-VAN) in CH3OH solvent. They are structurally characterized by spectroscopic methods (IR/Raman/UV-vis/DRS/NMR) and SEM-EDX. SB compounds have a biologica...
Corrosion, driven by chemical reactions, poses challenges in estimating its cost due to its impact across industries. Direct and indirect costs include structure replacement, shutdowns, maintenance, product losses, and safety hazards. Key studies highlight rising costs over time, with corrosion expenses estimated at 3.1% of the U.S. GDP in 1998. Cu...
The enaminone derivatives of sulfonamides (1–11) were obtained in good yield and high purity. Choline esterase (ChE) inhibitory activities of the novel compounds against AChE and BChE were determined by Ellman’s method. Ki values of compounds for AChE and BChE enzymes were obtained in the ranges of 14.28˗160.17 µM, and 8.30˗324.27 µM, respectively....
In this study, the dissolution of a cathode of Li-ion batteries (CLIB) in a deep eutectic solvent (DES) composed of choline chloride (ChCl) and glucose (G) was investigated using the response surface methodology (RSM) experimental design. The temperature ranged from 45 to 105°C, time from 2 to 26 h, agitation from 250 to 850 rpm, and DES/CLIB ratio...
In this study, ( E )‐4‐{4‐[(1‐oxo‐3,4‐dihydronaphthalen‐2(1 H )‐ylidene)methyl]phenoxy}phthalonitrile ( 4 ) and its phthalocyanine derivatives ( 5–8 ) were synthesized for the first time. Aggregation behaviors of the novel soluble phthalocyanines in organic solvents were investigated. In addition, the efficiency of ¹ O 2 production of ( 5 ) and ZnP...
A new series of 1,2,3-triazole-8-quinolinol hybrids were synthesized in good yields using monosubstituted acetonitriles and 5-azidomethyl-8-quinolinol as the starting reagents via a one-step protocol. The structures of 1,2,3-triazole-8-quinolinol hybrids were characterized by nuclear magnetic resonance (¹H and ¹³C NMR) spectroscopy and elemental an...
Several of 3,4,5,6‐tetrahydropyrimidinium salts with 1‐methyl functionalization are produced. By using techniques for ¹H‐NMR, ¹³C‐NMR, and IR spectroscopy, all compounds were investigated. Additionally, these compounds’ abilities to block enzymes were looked into. They had a highly effective inhibitory effect on the isoenzymes of carbonic anhydrase...
Machine learning (ML), coined by Arthur Samuel in 1959, is now a versatile tool in various fields like data mining, computer vision, and medical diagnosis. It builds models from training data for predictions without explicit programming. Deep learning (DL), a subset of machine learning, utilizes neural networks like DNN, CNN, and RNN. In health and...
The article divulges the crystal growth, synthesis, and X-ray structure characterization of one centrosymmetric cadmium complex, [Cd{CdL(μ2-1,3-acetate)}2] using Salen ligand (SL). The complex is further characterized using spectroscopic and analytical techniques, including DRS, SEM-EDX, PXRD, and ICP-MS. The crystallographic study showed that the...
In diabetes mellitus, amylase and glucosidase enzymes are the primary triggers. The main function of these enzymes is to break macromolecules into simple sugar units, which directly affect blood sugar levels by increasing blood permeability. To overcome this metabolic effect, there is a need for a potent and effective inhibitor capable of suppressi...
Computational investigations on α-P 4 S 4 , including molecular geometry optimization, Gaussian 03 software with B3LYP and MP2 methodologies was used to perform HOMO-LUMO analysis and Mulliken population analysis at the 6-311 + G(d,p) level. Hirshfeld maps and two-dimensional fingerprint plots show that S⋯S, S⋯P, and P⋯P interactions are most commo...
Crystal violet, CV, was adsorbed on dead mass of Tragopogon sp. in aqueous solutions and the adsorption process was evaluated by analytical, visual, and theoretical means. The functional groups on the biosorbent surface were detected by FT-IR (Fourier Transform Infrared Spectrophotometry), and the surface morphology was visualized by SEM (Scanning...
Chapter sums up the pharmacological potential of pyrimidine derivatives and provides an overview of recent studies of these unique compounds as anti-inflammatory agents.
Chlorpyrifos (CPF), which was started to be used in 1965, is a broad spectrum organophosphate insecticide that is used more and more day by day. Commonly used to control pests in farmland and homes, CPF is more toxic to fish than organochlorine compounds. CPF poses a serious threat to the health of humans and aquatic organisms. This paper studies t...
Background:
Computational research plays an important role in predicting the chemical and physical properties of biologically active compounds important in future structural modifications to improve or modify biological activity.
Objective:
This research focuses on quantum chemical and spectroscopic investigations properties of synthesized 4-hyd...
Sustainable food management system’s needs, good food resources governance, food losses, and avoiding waste as much as possible. Although the advanced tools, equipments, and technologies available today, 30% of food produced for human being consumption is wasted, causing gigantic environmental troubles, economic loss, and food uncertainty issues. T...
Carob is the fruit of Ceratonia siliqua L., an evergreen tree member of the Mediterranean flora. Carob bark, rich in fibre and proteins, is edible and together with the leaves of the tree, it has been utilised as traditional medicine for the treatment of a number of ailments, including diabetes, diarrhoea, and hypocholesterolaemia. All parts of thi...
Plants have been used for the treatment of various cancers since ancient times. Breast cancer is the second commonest global deadly menace. Natural plant extracts, herbal medicines, are generally accepted as safer drug substances than their synthetic counterparts. Artemisia absinthium, a perennial bushy plant, has traditionally been beneficial in d...
This article vividly describes the synthesis and structural characterization of one 6-Bromo-2-hydroxy-3-methoxybenzaldehyde ligand involving heteronuclear complex, [Cu(L)Hg(Cl)2]. X-ray single-crystal determined the complex crystal structure and characterized it by various physical methods, including elemental, FT-IR, Raman, PXRD, UV-vis, NMR, and...
Designing and developing new drugs is an expensive and time-consuming process, and there is a need to discover new tools or approaches that can optimize this process. Applied Computer-Aided Drug Design: Models and Methods compiles information about the main advances in computational tools for discovering new drugs in a simple and accessible languag...
Designing and developing new drugs is an expensive and time-consuming process, and there is a need to discover new tools or approaches that can optimize this process. Applied Computer-Aided Drug Design: Models and Methods compiles information about the main advances in computational tools for discovering new drugs in a simple and accessible languag...
Isatin, known as 1H-indole-2,3-dione, was originally recognised as a synthetic molecule until its discovery in the fruits of the cannonball tree, Couroupita guianensis. It is naturally occurring in plants of the genus Isatis and serves as a metabolic derivative of adrenaline in humans. Isatin possesses significant pharmacological importance, and it...
Coriandrum sativum, commonly known as coriander, is a type of herb and a spice commonly used in Asian, Mediterranean and Middle Eastern cuisine. The fresh leaves and seeds of this plant add a unique flavor to dishes. Many herbs and spices may have health benefits due to the antioxidants, vitamins and minerals they contain. However, scientific evide...
Morus Nigra L. is popularly known as "black mulberry". This fruit, which belongs to the Oraceae family, grows especially in regions such as Asia, Europe and North America. Morus nigra is generally used in making sugar, sherbet and marmalade. GC-MS gas chromatography/mass spectrophotometry is the combination of two powerful techniques. Gas chromatog...
In this study, the effect of Veronica officinalis methanol extract on lung cancer was evaluated by molecular docking method using molecular and protein connections. Herbal methods are among the methods used to prevent diseases rather than treat them. However, it can be a choice for people in case of resistance to drugs acquired over time and someti...
The secondary metabolites are produced by plants in response to biotic and abiotic stress conditions, and the quantity of secondary metabolites increases under stress conditions. Plants' therapeutic and nutritive qualities are influenced by secondary metabolites. Therefore, medicinal plant extracts can be used to create natural medical treatments....
New complexes of Cu(II), Ni(II), and Co(II) with N1,N3-bis(5-bromo-2-hydroxybenzylidene)-malonohydrazide (LH4) have been synthesized. It was shown that, in the synthesized Cu(II) and Co(II) complexes with the LH4 ligand, coordination occurs according to the Schiff base type, while in the Ni(II) complex the oxygen atom of the amide (hy-drazide) grou...
Primula veris subsp, or commonly known as the "half herb" plant, is a perennial plant subspecies belonging to the Primulaceae family. This plant is generally found in temperate climatic regions, especially in Europe. Its leaves are heart-shaped and usually found in basal rosettes. One of the notable features of the half-herb plant is its lily-like...
Atropa belladonna L., commonly known as deadly nightshade, is a perennial plant belonging to the Solanaceae family. It is native to central and southern Europe and is cultivated in various regions worldwide. This plant is renowned for being a significant source of tropane alkaloids within the Solanaceae family. In this study, the aim was to analyze...
In this study, new Schiff base compounds (SB-F-OH, SB-Cl-OH and SB-Br-OH) were derived from chalcone-derived amine compounds containing halogen groups and 4-hydroxybenzaldehyde. Also, their phthalonitrile compounds (SB-F-CN, SB-Cl-CN and SB-Br-CN) have been synthesized. The structures of these compounds were elucidated by NMR, FT-IR and Mass spectr...
The search for novel powerful antimicrobial and antioxidant agents is considered a dynamic field in medicinal chemistry. In this context, a series of spiropyrazoline indolin-3-one congeners were assessed for their in vitro bioactivities, and in-silico studies were conducted to support the experimental results. The antimicrobial screening of the spi...
Questions
Questions (3)
Can you help me with how to make MM-GBSA calculations with Schrödinger maestro glide?
I want to make MM-PBSA calculations for molecular docking calculations. I don't know how to do these calculations and what programs to use. Could you help?
I need * .cif files for the molecules I draw myself. how can i get it.