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Full-Text Articles in Physical Sciences and Mathematics
Bromination And Conversion Of Tetrahydro-1h-Indene To Bisoxirane With A New Approach: Synthesis, Structural Characterization By Spectroscopic And Theoretical Methods, And Biological Analysis Supported By Dft And Docking, Raşi̇t Fi̇kret Yilmaz, Sultan Erkan, Sali̇h Ökten, Ahmet Tutar, Ertan Şahi̇n
Bromination And Conversion Of Tetrahydro-1h-Indene To Bisoxirane With A New Approach: Synthesis, Structural Characterization By Spectroscopic And Theoretical Methods, And Biological Analysis Supported By Dft And Docking, Raşi̇t Fi̇kret Yilmaz, Sultan Erkan, Sali̇h Ökten, Ahmet Tutar, Ertan Şahi̇n
Turkish Journal of Chemistry
In this study, a new method for synthesizing diepoxides is proposed. Tetrahydroindene 1 was brominated with NBS in the presence of LiClO4 and acetic acid, resulting in the formation of dibromodiacetate derivatives 2 and 3. Treatment of compounds 2 and 3 with NaOH in methanol produced a mixture of diepoxides 4 and 5. Additionally, direct bromination of tetrahydro-1H-indene yielded tetrabromo octahydroindene isomers 6 and 7. The structures of the compounds were characterized using spectroscopic techniques such as 1H NMR, 13C NMR, APT, COSY, and XRD. The new method provides an easy and selective route to access epoxides for the synthesis …
Synthesis, Molecular Simulation Studies, In Vitro Biological Assessment Of 2-Substituted Benzoxazole Derivatives As Promising Antimicrobial Agents, Gajanan S. Shanbhan, Amit Bhargava, Giridhar Pal Singh, Shrinivas D. Joshi, Narendra Chundawat
Synthesis, Molecular Simulation Studies, In Vitro Biological Assessment Of 2-Substituted Benzoxazole Derivatives As Promising Antimicrobial Agents, Gajanan S. Shanbhan, Amit Bhargava, Giridhar Pal Singh, Shrinivas D. Joshi, Narendra Chundawat
Turkish Journal of Chemistry
The 2-substituted benzoxazole derivatives are known to exhibit a wide spectrum of biological potential. Two series of novel benzoxazole derivatives containing 2-phenyl and 2-N-phenyl groups were synthesized, by following the green chemistry approach. All the newly synthesized derivatives were screened against gram-positive bacteria (Streptococcus pyogenes, Staphylococcus aureus), gram-negative bacteria (Pseudomonas aeruginosa, Escherichia coli) and the fungus (Aspergillus clavatus and Candida albicans). Most of these compounds have demonstrated potent antibacterial activities, especially against E. coli at 25 μg/mL, along with moderate antifungal activity. Among these, two compounds, 21 and 18, showed interesting antibacterial profile. Molecular …
New Pyrimidine-N-Ss-D-Glucosides: Synthesis, Biological Evaluation, And Molecular Docking Investigations, Nuran Kahri̇man, Kivanç Peker, Vi̇ldan Serdaroğlu, Ali̇ Aydin, Burçi̇n Türkmenoğlu, Asu Usta, Nuretti̇n Yayli
New Pyrimidine-N-Ss-D-Glucosides: Synthesis, Biological Evaluation, And Molecular Docking Investigations, Nuran Kahri̇man, Kivanç Peker, Vi̇ldan Serdaroğlu, Ali̇ Aydin, Burçi̇n Türkmenoğlu, Asu Usta, Nuretti̇n Yayli
Turkish Journal of Chemistry
In this study, syntheses of new pyrimidine-coupled N-ß-glucosides and tetra-O-acetyl derivatives were carried out. All glycoconjugates were investigated in comparison with known chemotherapeutic agents in terms of their antimicrobial and anticancer functions and DNA/protein binding affinities. Spectral data showed that all glycoside derivatives were obtained by diastereoselectivity as ß-anomers. Both tested groups exhibited strong antiproliferative activity (2.29?66.84 ?g/mL), but some of them had sufficiently ideal % cytotoxicity values (10.01%?16.78%). And also all synthetic compounds exhibited remarkable antibacterial activity against human pathogenic bacteria. Binding of these compounds to CT-DNA resulted in significant changes in spectral properties, consistent with groove binding. Molecular …
Design, Synthesis, And Enzyme Inhibition Evaluation Of Some Novel Mono- And Di-O-Ss-D-Glycopyranosyl Chalcone Analogues With Molecular Docking Studies, Gonca Çeli̇k, Gi̇zem Tatar Yilmaz, Hüseyi̇n Şahi̇n, Burak Barut, Nuretti̇n Yayli
Design, Synthesis, And Enzyme Inhibition Evaluation Of Some Novel Mono- And Di-O-Ss-D-Glycopyranosyl Chalcone Analogues With Molecular Docking Studies, Gonca Çeli̇k, Gi̇zem Tatar Yilmaz, Hüseyi̇n Şahi̇n, Burak Barut, Nuretti̇n Yayli
Turkish Journal of Chemistry
In this study, some novel mono- and di-O-β-D-glycopyranosyl chalcone analogs were designed, synthesized, and characterized. The chalcone derivatives were synthesized with good yields by base-catalyzed Claisen-Schmidt condensation in EtOH solution. Then these chalcones were reacted with TAGBr (2,3,4,6-tetra-O-acetyl-μ-D-glucopyranosylbromide) in dry acetone under the anhydrous condition at 0-5 °C. Deacylated was carried out by the Zemplen's method with NaOCH3 in dry methanol results in substituted chalcone-O-glycosides (mono- and di-O-β-D-glycopyranosyl chalcone analogs). The chemical structures of all synthesized compounds were elucidated based on IR, NMR spectral data, and mass spectrometry. Further, the compounds (7a-c, 8a-c, 12a-c, 16a-c, and 17a-c) …
Comprehensive Evaluation Of Reseda Lutea L. (Wild Mignonette) And 7 Isolated Flavonol Glycosides: Determination Of Antioxidant Activity, Anti-Alzheimer, Antidiabetic And Cytotoxic Effects With In Vitro And In Silico Methods, Hati̇ce Kiziltaş
Turkish Journal of Chemistry
In this study, anticholinergic, antidiabetic, antioxidant and cytotoxic activities of Reseda lutea L. (R. lutea) were determined. Ethanol extracts of R. lutea (EERL) and water extract of R. lutea (WERL) were prepared for biochemical analysis. The antioxidant capacities of EERL and WERL were evaluated with 6 different methods. In addition, acetylcholinesterase (AChE), α-amylase and α-glycosidase enzyme inhibition by EERL were measured. According to the results, EERL exhibited high inhibition effects against α-amylase, α-glycosidase and AChE enzymes. The IC50 values of EERL against AChE (2.21 μg/mL), α-glycosidase (1.38 μg/mL), and α-amylase (0.11 μg/mL) were determined. Also, high cytotoxic effect of EERL …
Determination Of Essential Oil And Biological Activities Of Hypericum Ternatum Poulter And H. Scabrum L. Species Collected From Different Localities: Is H. Scabrum An Alternative To Multifunctional Species St John's Wort (H. Perforatum)?, Mehmet Akdeni̇z, İsmai̇l Yener, Sevgi̇ İrtegün Kandemi̇r, Şafak Özhan Kocakaya, Mehmet Firat, Serkan Yi̇ği̇tkan, Nesri̇n Haşi̇mi̇ Besen, Abdulselam Ertaş, Ufuk Kolak
Determination Of Essential Oil And Biological Activities Of Hypericum Ternatum Poulter And H. Scabrum L. Species Collected From Different Localities: Is H. Scabrum An Alternative To Multifunctional Species St John's Wort (H. Perforatum)?, Mehmet Akdeni̇z, İsmai̇l Yener, Sevgi̇ İrtegün Kandemi̇r, Şafak Özhan Kocakaya, Mehmet Firat, Serkan Yi̇ği̇tkan, Nesri̇n Haşi̇mi̇ Besen, Abdulselam Ertaş, Ufuk Kolak
Turkish Journal of Chemistry
The importance of Hypericum L. species, being used in traditional medicine, in the scientific world is increasing day by day. Hypericum species are plants that have been used in the treatment of many diseases for a long time and have healing properties. In the current study, the essential oil compositions of Hypericum scabrum L. and H. ternatum Poulter collected from different localities in Turkey were determined by GC-MS/FID. In addition, their antioxidant, cytotoxic, and antimicrobial activities with their enzyme inhibitory potentials (cholinesterase, urease, tyrosinase, elastase, and collagenase) were investigated. Also, in vitro and in silico studies of the major components …
Synthesis Of Benzoyl Hydrazones Having 4-Hydroxy-3,5-Dimethoxy Phenyl Ring, Theirbiological Activities, And Molecular Modeling Studies On Enzyme Inhibition Activities, Bedri̇ye Seda Kurşun Aktar, Yusuf Sicak, Gi̇zem Tatar, Emi̇ne Elçi̇n Emre
Synthesis Of Benzoyl Hydrazones Having 4-Hydroxy-3,5-Dimethoxy Phenyl Ring, Theirbiological Activities, And Molecular Modeling Studies On Enzyme Inhibition Activities, Bedri̇ye Seda Kurşun Aktar, Yusuf Sicak, Gi̇zem Tatar, Emi̇ne Elçi̇n Emre
Turkish Journal of Chemistry
Hydrazone compounds have high capacity in terms of antioxidant activity and enzyme inhibition activities such as anticholinesterase, tyrosinase, and urease. In this study, benzoyl hydrazones compounds (7a-7m) were synthesized starting from 3,5-dimethoxy-4-hydroxybenzaldehyde. Antioxidant activity of the synthesized compounds was evaluated. In the β-carotene-linoleic acid and ABTS cation radical scavenging activities, compounds 7j, 7e, and 7m stood out as the most active compounds, respectively. In the anticholinesterase enzyme inhibition activity results, compound 7f exhibited the best activity against AChE and BChE enzymes in the synthesis series. In addition, molecular docking analysis was performed to understand the inhibition mechanism of the synthesized …
Synthesis, Molecular Modeling, And Biological Evaluation Of Novel Imatinib Derivatives Asanticancer Agents, Fulya Günay, Sevcan Balta, Yuk Yin Ng, Özlem Ulucan Açan, Zühal Turgut, Ömer Tahi̇r Günkara
Synthesis, Molecular Modeling, And Biological Evaluation Of Novel Imatinib Derivatives Asanticancer Agents, Fulya Günay, Sevcan Balta, Yuk Yin Ng, Özlem Ulucan Açan, Zühal Turgut, Ömer Tahi̇r Günkara
Turkish Journal of Chemistry
Different derivatives of imatinib were synthesized by a 3-step reaction method. The structures of the new compounds were characterized by spectroscopic methods. For quantitative evaluation of the biological activity of the compounds, MTT assays were performed, where four BCR-ABL negative leukemic cell lines (Jurkat, Reh, Nalm-6 and Molt-4), one BCR-ABL positive cell line (K562), and one non-leukemic cell line (Hek293T) were incubated with various concentrations of the derivatives. Although imatinib was specifically designed for the BCR-ABL protein, our results showed that it was also effective on BCR-ABL negative cell lines except for Reh cell line. Compound 9 showed lowest IC50 …
Synthesis, Antioxidant Activity, Molecular Docking And Adme Studies Of Novel Pyrrolebenzimidazolederivatives, Fi̇kri̇ye Zengi̇n Karadayi, Rahman Başaran, Mehmet Murat Kişla, Bi̇nay Eke, Zeynep Alagöz
Synthesis, Antioxidant Activity, Molecular Docking And Adme Studies Of Novel Pyrrolebenzimidazolederivatives, Fi̇kri̇ye Zengi̇n Karadayi, Rahman Başaran, Mehmet Murat Kişla, Bi̇nay Eke, Zeynep Alagöz
Turkish Journal of Chemistry
Several 5-(alkylsulfonyl)-1-substituted-2-(1H-pyrrol-2-yl)-1H-benzo[d]imidazole derivatives were synthesized and their antioxidant activities were investigated using lipid peroxidation (LPO) and 7-ethoxyresorufin O-deethylase (EROD) assays. Docking analysis with Human NAD[P]H-Quinone oxidoreductase 1 (NQO1) was also performed to gather thorough information about these compounds that have antioxidant activities. Moreover, their molecular descriptors and ADME properties were calculated using the SwissADME online program. As a result, most of our compounds possessed better affinity and created ample interactions with NQO1. The most potent compound 5j had LP inhibition value of 3.73 nmol/mg/min. Other compounds exhibited moderate activity on LP levels comparing to standard butylated hydroxy toluene (BHT). However, …
Synthesis Of Polydentate, Multi Metal Ion Sensing, Unsymmetrical Schiff Bases With Complimented Antifungal Activity, Saranya Dhasarathan, Selvaraj Shunmugaperumal, P. Kamatchi Selvaraj
Synthesis Of Polydentate, Multi Metal Ion Sensing, Unsymmetrical Schiff Bases With Complimented Antifungal Activity, Saranya Dhasarathan, Selvaraj Shunmugaperumal, P. Kamatchi Selvaraj
Turkish Journal of Chemistry
Polydentate, unsymmetrical, and multi metal ion sensing Schiff bases comprised of ferrocenecarboxaldehyde attached azomethine group at one side and aromatic aldehyde linked imine on the other side have been synthesized. Cumulative addition of different metal salts solution to receptors solution, changes the electronic spectra contrarily and for the addition of Cu2+ ions, generation of MLCT charge transfer band responsible for the coordination of metal ion with a receptor is observed. Electrochemical data (ΔEp) arrived from the cyclic voltammograms suggest a quasi-reversible process. The modest concentration of metal ions required for effective sensing by the sensory material is calculated from the …
Novel Mannich Bases With Strong Carbonic Anhydrases And Acetylcholinesterase Inhibition Effects: 3-(Aminomethyl)-6-{3-[4-(Trifluoromethyl)Phenyl]Acryloyl}-2(3h)- Benzoxazolones, Si̇nan Bi̇lgi̇ner, Bariş Anil, Mehmet Koca, Yeli̇z Demi̇r, İlhami̇ Gülçi̇n
Novel Mannich Bases With Strong Carbonic Anhydrases And Acetylcholinesterase Inhibition Effects: 3-(Aminomethyl)-6-{3-[4-(Trifluoromethyl)Phenyl]Acryloyl}-2(3h)- Benzoxazolones, Si̇nan Bi̇lgi̇ner, Bariş Anil, Mehmet Koca, Yeli̇z Demi̇r, İlhami̇ Gülçi̇n
Turkish Journal of Chemistry
In this study, a new series of Mannich bases, 3-(aminomethyl)-6-{3-[4-(trifluoromethyl)phenyl]acryloyl}-2(3H)- benzoxazolones (1a-g), were synthesized by the Mannich reaction. Inhibitory effects of the newly synthesized compounds towards carbonic anhydrases (CAs) and acetylcholinesterase (AChE) enzymes were evaluated to find out new potential drug candidate compounds. According to the inhibitory activity results, Ki values of the compounds 1 and 1a-g were in the range of 12.3 ± 1.2 to 154.0 ± 9.3 nM against hCA I, and they were in the range of 8.6 ± 1.9 to 41.0 ± 5.5 nM against hCA II. Ki values of acetazolamide (AZA) that was used as …
Integrated 3d-Qsar, Molecular Docking, And Molecular Dynamics Simulation Studies On 1,2,3-Triazole Based Derivatives For Designing New Acetylcholinesterase Inhibitors, Khalil El Khatabi, Ilham Aanouz, Reda El-Mernissi, Atul Kumar Singh, Mohammed Aziz Ajana, Tahar Lakhlifi, Shashank Kumar, Mohammed Bouachrine
Integrated 3d-Qsar, Molecular Docking, And Molecular Dynamics Simulation Studies On 1,2,3-Triazole Based Derivatives For Designing New Acetylcholinesterase Inhibitors, Khalil El Khatabi, Ilham Aanouz, Reda El-Mernissi, Atul Kumar Singh, Mohammed Aziz Ajana, Tahar Lakhlifi, Shashank Kumar, Mohammed Bouachrine
Turkish Journal of Chemistry
Alzheimer's disease (AD) is a multifactorial and polygenic disease. It is the most prevalent reason for dementia in the aging population. A dataset of twenty-six 1,2,3-triazole-based derivatives previously synthetized and evaluated for acetylcholinesterase inhibitory activity were subjected to the three-dimensional quantitative structure-activity relationship (3D-QSAR) study. Good predictability was achieved for comparative molecular field analysis (CoMFA) (Q2 = 0.604, R2 = 0.863, rext2 = 0.701) and comparative molecular similarity indices analysis (CoMSIA) (Q2 = 0.606, R2 = 0.854, rext2 = 0.647). The molecular features characteristics provided by the 3D-QSAR contour plots were quite useful for designing and improving the activity of …
Evaluation Of Quercetin As A Potential Β-Lactamase Ctx-M-15 Inhibitor Via The Molecular Docking, Dynamics Simulations, And Mmgbsa, Emrah Sariyer, Ayşegül Saral
Evaluation Of Quercetin As A Potential Β-Lactamase Ctx-M-15 Inhibitor Via The Molecular Docking, Dynamics Simulations, And Mmgbsa, Emrah Sariyer, Ayşegül Saral
Turkish Journal of Chemistry
Antimicrobial resistance (AMR) threatens millions of people around the world and has been declared a global risk by the World Economic Forum. One of the important AMR mechanisms in Enterobacteriaceae is the production of extended-spectrum β-lactamases. The most common ESBL, CTX-M β-lactamases, is spread to the world by CTX-M-15 and CTX-M-14. Sulbactam, clavu-lanic acid, and tazobactam are first-generation β-lactamase inhibitors and avibactam is a new non-β-lactam β-lactamase inhibitor. We studied that avibactam, sulbactam, clavulanic acid, tazobactam, and quercetin natural flavonoids were docked to target protein CTX-M-15. Subsequently, the complexes were simulated using the molecular dynamics simulations method during 100 ns …
Comparison Of Clinically Approved Molecules On Sars-Cov-2 Drug Target Proteins: A Molecular Docking Study, Hasan Çubuk, Mehmet Özbi̇l
Comparison Of Clinically Approved Molecules On Sars-Cov-2 Drug Target Proteins: A Molecular Docking Study, Hasan Çubuk, Mehmet Özbi̇l
Turkish Journal of Chemistry
The new type of coronavirus, SARS-CoV-2 has affected more than 22.6 million people worldwide. Since the first day the virus was spotted in Wuhan, China, numerous drug design studies have been conducted all over the globe. Most of these studies target the receptor-binding domain of spike protein of SARS-CoV-2, which is known to bind to the human ACE2 receptor and SARS-CoV-2 main protease, vital for the virus' replication. However, there might be a third target, human furin protease, which cleaves the virus' S1-S2 domains playing an active role in its entry into the host cell. In this study, we docked …
Combined Ligand And Structure-Based Virtual Screening Approaches For Identification Of Novel Ache Inhibitors, Kader Şahi̇n, Serdar Durdaği
Combined Ligand And Structure-Based Virtual Screening Approaches For Identification Of Novel Ache Inhibitors, Kader Şahi̇n, Serdar Durdaği
Turkish Journal of Chemistry
The excessive activity of acetylcholinesterase enzyme (AChE) causes different neuronal problems, especially dementia and neuronal cell deaths. Food and Drug Administration (FDA) approved drugs donepezil, rivastigmine, tacrine and galantamine are AChE inhibitors and in the treatment of Alzheimer's disease (AD) these drugs are currently prescribed. However, these inhibitors have various adverse side effects. Therefore, there is a great need for the novel selective AChE inhibitors with fewer adverse side effects for the effective treatment. In this study, combined ligand-based and structure-based virtual screening approaches were used to identify new hit compounds from small molecules library of National Cancer Institute (NCI) …
Evaluation Of Carbonic Anhydrase And Paraoxonase Inhibition Activities And Molecular Docking Studies Of Highly Water-Soluble Sulfonated Phthalocyanines, Emre Güzel, Fati̇h Sönmez, Sultan Erkan, Kübra Çikrikci, Adem Ergün, Nahi̇t Gençer, Oktay Arslan, Makbule Koçak
Evaluation Of Carbonic Anhydrase And Paraoxonase Inhibition Activities And Molecular Docking Studies Of Highly Water-Soluble Sulfonated Phthalocyanines, Emre Güzel, Fati̇h Sönmez, Sultan Erkan, Kübra Çikrikci, Adem Ergün, Nahi̇t Gençer, Oktay Arslan, Makbule Koçak
Turkish Journal of Chemistry
The investigation of carbonic anhydrase and paraoxonase enzyme inhibition properties of water-soluble zinc and gallium phthalocyanine complexes (1 and 2) are reported for the first time. The binding of p-sulfonylphenoxy moieties to the phthalocyanine structure favors excellent solubilities in water, as well as providing an inhibition effect on carbonic anhydrase (CA) I and II isoenzymes and paraoxonase (PON1) enzyme. According to biological activity results, both complexes inhibited hCA I, hCA II, and PON1. Whereas 1 and 2 showed moderate hCA I and hCA II (off-target cytosolic isoforms) inhibitory activity (Ki values of 26.09 μM and 43.11 μM for hCA I …
Bis Benzothiophene Schiff Bases: Synthesis And In Silico-Guided Biological Activity Studies, Yasemi̇n Ünver, Di̇lek Ünlüer, Şahi̇n Di̇rekel, Serdar Durdaği
Bis Benzothiophene Schiff Bases: Synthesis And In Silico-Guided Biological Activity Studies, Yasemi̇n Ünver, Di̇lek Ünlüer, Şahi̇n Di̇rekel, Serdar Durdaği
Turkish Journal of Chemistry
Since benzo [$b$] thiophene scaffold is one of the privileged structures in drug discovery as this core exhibitsactivities for different biological problems, in this study bis (benzo[$b$]thiophene-2-yl) alkyl methanimine derivatives (1-9) were synthesized by reacting benzo[$b$]thiophene-2-carbaldehyde with diamines. All newly compounds were characterized by IR, $^{1}$H NMR and $^{13}$C NMR spectroscopic methods. Synthesized compounds were investigated using binary QSAR-based models on therapeutic activity prediction of synthesized compounds and they showed high predicted activities in following diseases: bacterial, angina, allergy, depression and obesity. Thus, they were then tested for their antimicrobial and antileishmanial activities as a result of this theoretical study. …
Evaluation Of The Enrichment And Amplification Effect Of Pentachlorobenzene With Lower Bioconcentration In The Food Chain Before And After Modification, Ruihao Sun, Meijin Du, Yu Li
Evaluation Of The Enrichment And Amplification Effect Of Pentachlorobenzene With Lower Bioconcentration In The Food Chain Before And After Modification, Ruihao Sun, Meijin Du, Yu Li
Turkish Journal of Chemistry
In this paper, in order to construct a 3D quantitative structure--activity relationship (QSAR) model with the chlorobenzene (CB) molecular structure parameter as an independent variable and the octanol-water partition coefficient ($K_{OW})$ as a dependent variable, 9 kinds of CB molecules were used as training sets and 3 kinds of CB molecules were used as test sets. We adopted the QSAR module in the Sybyl-X2.0 software from the Tripos Corporation (USA). The molecular modification of the pentachlorobenzene molecule with low bioconcentration was carried out by combining a three-dimensional contour map and fractional factorial design. The results showed that the toxicity, migration, …
Investigation Of The Structural And Physicochemical Requirements Of Quinoline-Arylamidine Hybrids For The Growth Inhibition Of K562 And Raji Leukemia Cells, Vesna Rastija, Marijana Jukic, Teuta Opacak-Bernardi, Luka Krstulovic, Ivana Stolic, Ljubica Glavac-Obrovac, Miroslav Bajic
Investigation Of The Structural And Physicochemical Requirements Of Quinoline-Arylamidine Hybrids For The Growth Inhibition Of K562 And Raji Leukemia Cells, Vesna Rastija, Marijana Jukic, Teuta Opacak-Bernardi, Luka Krstulovic, Ivana Stolic, Ljubica Glavac-Obrovac, Miroslav Bajic
Turkish Journal of Chemistry
Quantitative structure-activity relationship (QSAR) analysis of 28 quinoline-arylamidine (CQArA) hybrids against two leukemia cells, K562 and Raji, was performed. Multiple linear regression (MLR) models were obtained by genetic algorithm. The best models involved the following descriptors: radial distribution function (RDF) descriptors, GETAWAY (GEometry, Topology, and Atom-Weights AssemblY) descriptor, bond information content index, and dipole moment. The best MLR models for K562 and Raji cells demonstrated satisfactory stability in internal and external validation. Since the QSAR model for Raji cells has better predictive ability, two new highly potent CQArA analogues were proposed based on it. The QSAR models revealed important physicochemical …
Schiff Base Of Isoniazid And Ketoprofen: Synthesis, X-Ray Crystallographic, Spectroscopic, Antioxidant, And Computational Studies, Naima Rehman, Muhammad Khalid, Moazzam Hussain Bhatti, Uzma Yunus, Ataualpa Albert Carmo Braga, Faiz Ahmed, Syed Muddassir Ali Mashhadi, Muhammad Nawaz Tahir
Schiff Base Of Isoniazid And Ketoprofen: Synthesis, X-Ray Crystallographic, Spectroscopic, Antioxidant, And Computational Studies, Naima Rehman, Muhammad Khalid, Moazzam Hussain Bhatti, Uzma Yunus, Ataualpa Albert Carmo Braga, Faiz Ahmed, Syed Muddassir Ali Mashhadi, Muhammad Nawaz Tahir
Turkish Journal of Chemistry
Ketoprofen and isoniazid together are a potential combination of a nonsteroidal antiinflammatory drug and an antitubercular medicine to treat tuberculosis and associated symptoms like fever and fatigue. The Schiff base of isoniazid with ketoprofen is synthesized in this research. Infrared spectroscopy (IR) and X-ray diffraction (XRD) analysis of the crystal packing proved the formation of the Schiff base and the existence of N-H$\cdot \cdot \cdot $O hydrogen bonds between the hydrogen-bonded dimer of the Schiff base. The complete geometrical optimization of the monomer and hydrogen-bonded dimer of the Schiff base is performed utilizing M06-2X/6-31G(d,p) level theory and compared with the …
Ligand Binding Constants Of The Cucurbit[7]Uril Predicted With Molecular Docking: A Theoretical Study, Balázs Roósz, Tamás Körtvélyesi, Béla Viskolcz
Ligand Binding Constants Of The Cucurbit[7]Uril Predicted With Molecular Docking: A Theoretical Study, Balázs Roósz, Tamás Körtvélyesi, Béla Viskolcz
Turkish Journal of Chemistry
A binding stability order predicting, molecular docking based fast technique was developed for host--guest complexes. Molecular descriptors were applied to ligand molecules to make the binding energy based docking scoring functions more efficient and reach the $\pm $0.50 log K unit theoretical precision for predictions. The goal of this work was to model complexes of cucurbit[7]uril (CB7) as a host molecule with different local anesthetics and choline and phosphonium choline molecules. The guest molecules were docked into the cavity of CB7. The binding free energy maps were correlated by Contact, Grid-Based, Hawkins GB/SA, and AMBER docking scores obtained from UCSF …
Synthesis, Molecular Docking, And Pharmacological Evaluation Of Halobenzodithiophene Derivatives Against Alpha-Glucosidase, Urease, And Free Radical Production, Ghulam Abbas, Zahid Hassan, Ahmed Al-Harrasi, Syed Aun Muhammad, Ahood Juma Al-Quraini1, Zahra Khamis Al-Maani1, Ahmed Mohammed Al-Adawai
Synthesis, Molecular Docking, And Pharmacological Evaluation Of Halobenzodithiophene Derivatives Against Alpha-Glucosidase, Urease, And Free Radical Production, Ghulam Abbas, Zahid Hassan, Ahmed Al-Harrasi, Syed Aun Muhammad, Ahood Juma Al-Quraini1, Zahra Khamis Al-Maani1, Ahmed Mohammed Al-Adawai
Turkish Journal of Chemistry
Benzodithiophenes are heterocyclic compounds that have various medicinal and industrial applications. In the present study, halobenzodithiophene, the simplest benzofused thiophene, and its derivatives were synthesized and evaluated against alpha-glucosidase, urease, and free radical production. In the alpha-glucosidase inhibition assay, compound 2,2-bisbenzothiophne (1) exhibited potent activity with IC$_{50}$ = 135 $\pm $ 0.51 $\mu $M, while its derivative 2,7-bis(butoxycarbonyl)-3,6-dichlorobenzo[1,2-$b$;6,5-$b$']dithiophene (2) exhibited promising inhibition with IC$_{50}$ = 263 $\pm $ 0.32 $\mu $M. In the 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical-scavenging assay, compound 2 exhibited promising activity with IC$_{50}$ = 33 $\pm $ 0.42 $\mu $M, while compound 1 showed moderate inhibition in the urease …
Synthesis And Molecular Modeling Studies Of Naproxen-Based Acyl Hydrazone Derivatives, Tuğba Taşkin Tok, Özgün Özaşik, Deni̇z Sarigöl, Ayşe Uzgören Baran
Synthesis And Molecular Modeling Studies Of Naproxen-Based Acyl Hydrazone Derivatives, Tuğba Taşkin Tok, Özgün Özaşik, Deni̇z Sarigöl, Ayşe Uzgören Baran
Turkish Journal of Chemistry
A series of N-acylhydrazone derivatives (2a--2p) containing 6-methoxy-naphthalene and acylhydrazone moieties were synthesized in good yield using microwave irradiation and developed as potential COX-2 inhibitors. Furthermore, the interactions between COX-2 and the compounds were examined in detail by molecular modeling studies such as structure--activity relationship and molecular docking performed using Gaussian 09 and Discovery Studio 3.5. As a result, it was found that N-acylhydrazone compounds displayed a different mechanism than SC-558 as COX-2 inhibitor by binding to different active sites of the protein, COX-2. Compound 2c would be a good COX-2 inhibitor candidate for preclinical studies.
Synthesis, Biological Evaluation, And Molecular Docking Of N'-(Aryl/Alkylsulfonyl)-1-(Phenylsulfonyl) Piperidine-4-Carbohydrazide Derivatives, Hira Khalid, Aziz Ur Rehman, Muhammad Athar Abbasi, Rashad Hussain, Khalid Mohammad Khan, Muhammad Ashraf, Syeda Abida Ejaz, Muhammad Qaiser Fatmi
Synthesis, Biological Evaluation, And Molecular Docking Of N'-(Aryl/Alkylsulfonyl)-1-(Phenylsulfonyl) Piperidine-4-Carbohydrazide Derivatives, Hira Khalid, Aziz Ur Rehman, Muhammad Athar Abbasi, Rashad Hussain, Khalid Mohammad Khan, Muhammad Ashraf, Syeda Abida Ejaz, Muhammad Qaiser Fatmi
Turkish Journal of Chemistry
A series of new N'-[(alkyl/aryl)sulfonyl]-1-(phenylsulfonyl)piperidine-4-carbohydrazide derivatives were synthesized. Starting from ethyl piperidine-4-carboxylate (a), first ethyl 1-(phenylsulfonyl)piperidine-4-carboxylate (1), second 1-(phenylsulfonyl)piperidine-4-carbohydrazide (2), and finally N'-[(alkyl/aryl)sulfonyl]-1-(phenylsulfonyl)piperidine-4-carbohydrazides (4a--n) were synthesized by reacting 2 with alkyl/aryl sulfonyl chlorides (3a--n). The structures of the synthesized compounds were characterized by IR, ^1H-NMR, and EI-MS spectra and all were screened in vitro for their acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzyme inhibition activities. Molecular docking was accomplished for these compounds to examine their binding interactions with AChE and BChE human proteins. The strategy we applied for this purpose was a direct receptor-based approach. The binding modes of the inhibitors …
Aryl Butenoic Acid Derivatives As A New Class Of Histone Deacetylase Inhibitors: Synthesis, In Vitro Evaluation, And Molecular Docking Studies, Peruze Ayhan Eşi̇yok, Özlem Seven, Gülüzar Eymur, Gamze Bora Tatar, Di̇dem Dayangaç Erden, Kemal Yelekçi̇, Hayat Yurter, Ayhan Sitki Demi̇r
Aryl Butenoic Acid Derivatives As A New Class Of Histone Deacetylase Inhibitors: Synthesis, In Vitro Evaluation, And Molecular Docking Studies, Peruze Ayhan Eşi̇yok, Özlem Seven, Gülüzar Eymur, Gamze Bora Tatar, Di̇dem Dayangaç Erden, Kemal Yelekçi̇, Hayat Yurter, Ayhan Sitki Demi̇r
Turkish Journal of Chemistry
New aryl butenoic acid derivatives have been synthesized by combining hydroxy- or methoxy-substituted phenyl rings as the capping group, with a double bond in the short linker as well as metal binding groups, enoic ester, and salts bearing either methyl or morpholine. These compounds have been shown to possess promising histone deacetylase inhibition activities via in vitro fluorometric assay and molecular docking studies.