Search Results - "Zaki, Hanane"
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Computational approaches to discover a Kaempferol derivative extracted from Senna alexandrina as Escherichia coli enzyme (MurF) inhibitor by molecular docking, molecular dynamics simulation, and ADME-Tox
Published in Structural chemistry (01-06-2023)“…Escherichia coli is presented in the human intestines as a harmless bacterium, but if it exceeds the normal threshold, it will be pathogenic bacteria causing…”
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Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations
Published in Journal of King Saud University. Science (01-10-2022)“…[Display omitted] COVID-19 pandemic caused by very severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) agent is an ongoing major global health…”
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The anticoagulant potential of Lippia Alba extract in inhibiting SARS-CoV-2 Mpro: Density functional calculation, molecular docking analysis, and molecular dynamics simulations
Published in Scientific African (01-03-2024)“…Lippia Alba, a plant commonly utilized in traditional folk medicine, particularly in Brazil, is renowned for its essential oil possessing anti-inflammatory,…”
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Study of novel triazolo-benzodiazepine analogues as antidepressants targeting by molecular docking and ADMET properties prediction
Published in Heliyon (01-09-2019)“…In this study, we have selected a series of a new family of molecules bearing Triazolo-benzodiazepines, an eleven membered heterocyclic ring has been studied…”
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Catastrophic Collision Between Obesity and COVID-19 Have Evoked the Computational Chemistry for Research in Silico Design of New CaMKKII Inhibitors Against Obesity by Using 3D-QSAR, Molecular Docking, and ADMET
Published in Orbital : The Electronic Journal of Chemistry (01-07-2021)“…The purpose of the paper is to discuss the various methods and computational approaches, which are used in computer-aided drug design. For this reason,…”
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Assessment of Groundwater Quality in the Tafilalet Region of Southeastern Morocco Using Water Quality Index
Published in Ecological Engineering & Environmental Technology (2023)“…This study evaluated the suitability of groundwater from primary basins in the Tafilalet area of southeast Morocco for drinking purposes. Water samples were…”
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Catastrophic Collision Between Obesity and COVID-19 Have Evoked the Computational Chemistry for Research in Silico Design of New CaMKKII Inhibitors Against Obesity by Using 3D-QSAR, Molecular Docking, and ADMET
Published in Orbital : The Electronic Journal of Chemistry (01-07-2021)“…The purpose of the paper is to discuss the various methods and computational approaches, which are used in computer-aided drug design. For this reason,…”
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Towards potential inhibitors of COVID-19 main protease Mpro by virtual screening and molecular docking study
Published in Journal of Taibah University for Science (01-01-2020)“…The COVID-19 pandemic caused by SARS-CoV-2 has started in December 2019 in Wuhan, China, and become a global health problem. The SARS-COV-2 main protease (M…”
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Assessment of asthma treatment against SARS CoV-2 by using a computer approach
Published in E3S Web of Conferences (2021)“…The disease caused by the coronavirus is called COVID-19. The degree of infection varies from one person to another. According to the data collected to date,…”
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Journal Article Conference Proceeding -
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In silico detection of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular dynamic simulation and ADMET profiling
Published in Journal of molecular structure (15-06-2022)“…•Folacin (Vitamin B9), Riboflavin (Vitamin B2), Phylloquinone oxide (Vitamin K1 oxide) and Ergocalciferol (Vitamin D2) are the structures with the best…”
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Camphor, Artemisinin and Sumac Phytochemicals as inhibitors against COVID-19: Computational approach
Published in Computers in biology and medicine (01-09-2021)“…Covid-19 is an emerging infectious disease caused by coronavirus SARS-CoV-2. Due to the rapid rise in deaths resulted from this infection all around the world,…”
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New dehydroabietic acid (DHA) derivatives with anticancer activity against HepG2 cancer cell lines as a potential drug targeting EGFR kinase domain. CoMFA study and virtual ligand-based screening
Published in Journal of biomolecular structure & dynamics (24-05-2021)“…Liver cancer has become the third type of cancer that causes death; this is why the design of new chemotherapeutic drugs against this disease is a major need…”
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Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach
Published in Life sciences (1973) (01-12-2020)“…Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a…”
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Molecular docking of potential cytotoxic alkylating carmustine derivatives 2-chloroethylnitrososulfamides analogues of 2-chloroethylnitrosoureas
Published in Journal of biomolecular structure & dynamics (13-08-2021)“…The objective of this work was the molecular modelling by bio-isostery of 2-chloroethylnitrosoureas CENU into 2-chloroethylnitrososulfamides CENS derived from…”
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Inhibition of the Janus kinase protein (JAK1) by the A. Pyrethrum Root Extract for the treatment of Vitiligo pathology. Design, Molecular Docking, ADME-Tox, MD Simulation, and in-silico investigation
Published in Computers in biology and medicine (01-09-2024)“…This study delves into the therapeutic efficacy of A. pyrethrum in addressing vitiligo, a chronic inflammatory disorder known for inducing psychological…”
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Molecular Docking, Drug likeness Studies and ADMET prediction of Flavonoids as Platelet-Activating Factor (PAF) Receptor Binding
Published in Chemical review and letters (01-05-2021)“…Studies and scientific research indicate that the platelet-activating factor (PAF) is a major pro-inflammatory mediator in the initiation and development of…”
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Computational Prediction of 3,5-Diaryl-1H-Pyrazole and spiropyrazolines derivatives as potential acetylcholinesterase inhibitors for alzheimer disease treatment by 3D-QSAR, molecular docking, molecular dynamics simulation, and ADME-Tox
Published in Journal of biomolecular structure & dynamics (11-12-2024)“…The efficacy of 40 synthesized variants of 3,5-diaryl-1H-pyrazole and spiropyrazoline' derivatives as acetylcholinesterase inhibitors is verified using a…”
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Molecular docking investigation of cytotoxic phenanthrene derivatives
Published in Comptes rendus. Chimie (01-01-2020)“…Our previous experimental work indicated that the presence of ester functionality in phenanthrene derivatives D-1 and D-2 leads to potent cytotoxicity against…”
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Molecular docking analysis of N-substituted oseltamivir derivatives with the SARS-Cov-2 main protease
Published in Bioinformation (31-05-2020)“…The identification of chemotherapeutic drugs against Novel Coronavirus (2019-nCoV) is a significant requirement due to the rapid rise in deaths due to Corona…”
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Discover the Medication Potential of Algerian Medicinal Plants Against Sars-Cov-2 Main Protease (Mpro): Molecular Docking, Molecular Dynamic Simulation, and ADMET Analysis
Published in Chemistry Africa (01-12-2023)“…At the end of 2019, the world faced a big challenge and crisis caused by the SARS-CoV-2 virus. It spreads rapidly and is contagious; no treatment has…”
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