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Full-Text Articles in Physical Sciences and Mathematics
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 …
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 …
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 …