Works by Chtita, Samir
Results: 77
Antidiabetic Effects of Quercetin and Silk Sericin in Attenuating Dysregulation of Hepatic Gluconeogenesis in Diabetic Rats Through Potential Modulation of PI3K/Akt/FOXO1 Signaling: In Vivo and In Silico Studies.
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- Journal of Xenobiotics, 2025, v. 15, n. 1, p. 16, doi. 10.3390/jox15010016
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- Article
Repurposing of sericin combined with dactolisib or vitamin D to combat non-small lung cancer cells through computational and biological investigations.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-76947-0
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- Article
A comprehensive computational study to explore promising natural bioactive compounds targeting glycosyltransferase MurG in Escherichia coli for potential drug development.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-57702-x
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- Article
PASS PREDICTION, MOLECULAR DOCKING AND PHARMACOKINETIC STUDIES OF ACYL-SUBSTITUTED BIOACTIVE GALACTOPYRANOSIDE ESTERS AS ANTIBACTERIAL AGENTS.
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- Macedonian Journal of Chemistry & Chemical Engineering, 2022, v. 41, n. 1, p. 47, doi. 10.20450/mjcce.2022.2403
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- Article
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP FOR THIAZOLIDINE-2,4-DIONE DERIVATIVES AS INHIBITORY ACTIVITIES OF 15-PGDH USING MLR AND ANN.
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- Revue Roumaine de Chimie, 2023, n. 9, p. 419, doi. 10.33224/rrch.2023.68.9.02
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Synthesis, crystal structure, IR, Raman-spectroscopy and DFT computation of monostrontium phosphate monohydrate, Sr(H<sub>2</sub>PO<sub>4</sub>)<sub>2</sub>·H<sub>2</sub>O.
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- Journal of Coordination Chemistry, 2020, v. 73, n. 16, p. 2328, doi. 10.1080/00958972.2020.1815014
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QSAR modeling using the Gaussian process applied for a series of flavonoids as potential antioxidants.
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- Journal of King Saud University - Science, 2023, v. 35, n. 8, p. N.PAG, doi. 10.1016/j.jksus.2023.102898
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- Article
Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations.
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- Journal of King Saud University - Science, 2022, v. 34, n. 7, p. N.PAG, doi. 10.1016/j.jksus.2022.102226
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- Article
Combined docking methods and molecular dynamics to identify effective antiviral 2, 5-diaminobenzophenonederivatives against SARS-CoV-2.
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- Journal of King Saud University - Science, 2021, v. 33, n. 2, p. N.PAG, doi. 10.1016/j.jksus.2021.101352
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Virtual screening in drug-likeness and structure/activity relationship of pyridazine derivatives as Anti-Alzheimer drugs.
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- Journal of King Saud University - Science, 2019, v. 31, n. 4, p. 595, doi. 10.1016/j.jksus.2018.03.024
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- Article
QSAR Study of (5-Nitroheteroaryl-1,3,4-Thiadiazole-2-yl) Piperazinyl Derivatives to Predict New Similar Compounds as Antileishmanial Agents.
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- Advances in Physical Chemistry, 2018, p. 1, doi. 10.1155/2018/2569129
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- Article
Investigation of Antileishmanial Activities of Acridines Derivatives against Promastigotes and Amastigotes Form of Parasites Using Quantitative Structure Activity Relationship Analysis.
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- Advances in Physical Chemistry, 2016, p. 1, doi. 10.1155/2016/5137289
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- Article
QSAR study and rustic ligand-based virtual screening in a search for aminooxadiazole derivatives as PIM1 inhibitors.
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- Chemistry Central Journal, 2018, v. 12, n. 1, p. 1, doi. 10.1186/s13065-018-0401-x
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- Article
QSAR studies on PIM1 and PIM2 inhibitors using statistical methods: a rustic strategy to screen for 5-(1H-indol-5-yl)-1,3,4-thiadiazol analogues and predict their PIM inhibitory activity.
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- Chemistry Central Journal, 2017, v. 11, n. 1, p. 1, doi. 10.1186/s13065-017-0269-1
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Structure-based virtual screening, ADMET analysis, and molecular dynamics simulation of Moroccan natural compounds as candidates for the SARS-CoV-2 inhibitors.
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- Natural Product Research, 2024, v. 38, n. 24, p. 4347, doi. 10.1080/14786419.2023.2281002
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Discovery of promising cholinesterase inhibitors for Alzheimer's disease treatment through DFT, docking, and molecular dynamics studies of eugenol derivatives.
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- Journal of the Chinese Chemical Society, 2022, v. 69, n. 9, p. 1534, doi. 10.1002/jccs.202200195
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Artificial neural network‐based quantitative structure–activity relationships model and molecular docking for virtual screening of novel potent acetylcholinesterase inhibitors.
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- Journal of the Chinese Chemical Society, 2021, v. 68, n. 8, p. 1379, doi. 10.1002/jccs.202000457
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Potential Azo-8-hydroxyquinoline derivatives as multi-target lead candidates for Alzheimer's disease: An in-depth in silico study of monoamine oxidase and cholinesterase inhibitors.
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- PLoS ONE, 2025, v. 20, n. 1, p. 1, doi. 10.1371/journal.pone.0317261
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Moroccan natural products for multitarget-based treatment of Alzheimer's disease: A computational study.
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- PLoS ONE, 2025, v. 20, n. 1, p. 1, doi. 10.1371/journal.pone.0313411
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- Article
Exploration of alpha-glucosidase inhibitors: A comprehensive in silico approach targeting a large set of triazole derivatives.
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- PLoS ONE, 2024, v. 19, n. 9, p. 1, doi. 10.1371/journal.pone.0308308
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- Article
In Silico Design of Novel Piperazine-Based mTORC1 Inhibitors Through DFT, QSAR and ADME Investigations.
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- Biophysica, 2024, v. 4, n. 4, p. 517, doi. 10.3390/biophysica4040034
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Design of Acetylcholinesterase Inhibitors as Promising Anti‐Alzheimer's Agents Based on QSAR, Molecular Docking, and Molecular Dynamics Studies of Liquiritigenin Derivatives.
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- ChemistrySelect, 2023, v. 8, n. 32, p. 1, doi. 10.1002/slct.202301466
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Structure‐Based Virtual Screening, ADMET analysis, and Molecular Dynamics Simulation of Moroccan Natural Compounds as Candidates α‐Amylase Inhibitors.
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- ChemistrySelect, 2023, v. 8, n. 26, p. 1, doi. 10.1002/slct.202301092
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Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05097-9
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Novel Quinazolinone–Isoxazoline Hybrids: Synthesis, Spectroscopic Characterization, and DFT Mechanistic Study.
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- Chemistry (2624-8549), 2022, v. 4, n. 3, p. 969, doi. 10.3390/chemistry4030066
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Novel spirooxindole-triazole derivatives: unveiling [3+2] cycloaddition reactivity through molecular electron density theory and investigating their potential cytotoxicity against HepG2 and MDA-MB-231 cell lines.
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- Frontiers in Chemistry, 2024, p. 1, doi. 10.3389/fchem.2024.1460384
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Cheminformatics-based identification of phosphorylated RET tyrosine kinase inhibitors for human cancer.
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- Frontiers in Chemistry, 2024, p. 1, doi. 10.3389/fchem.2024.1407331
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Identification of potent inhibitors of NEK7 protein using a comprehensive computational approach.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-10253-5
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2D‐QSAR and molecular docking studies of carbamate derivatives to discover novel potent anti‐butyrylcholinesterase agents for Alzheimer's disease treatment.
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- Bulletin of the Korean Chemical Society, 2022, v. 43, n. 2, p. 277, doi. 10.1002/bkcs.12449
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In silico and POM analysis for potential antimicrobial agents of thymidine analogs by using molecular docking, molecular dynamics and ADMET profiling.
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- Nucleosides, Nucleotides & Nucleic Acids, 2023, v. 42, n. 11, p. 877, doi. 10.1080/15257770.2023.2215839
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Computational Investigation of Phytochemicals from Aloysia citriodora as Drug Targets for Parkinson's Disease‐Associated Proteins.
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- ChemistrySelect, 2024, v. 9, n. 46, p. 1, doi. 10.1002/slct.202403473
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Design of New Benzimidazole‐Indazole Derivatives as Potential FLT3 Inhibitors Using 3D‐QSAR, ADMET, Molecular Docking, MM‐GBSA, and Molecular Dynamics Studies.
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- ChemistrySelect, 2024, v. 9, n. 40, p. 1, doi. 10.1002/slct.202402713
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Screening of Novel Hydroxamic Acid Derivatives as ASM Inhibitors for the Treatment of Depression.
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- ChemistrySelect, 2024, v. 9, n. 37, p. 1, doi. 10.1002/slct.202403803
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Structure‐Based Approaches for the Prediction of Alzheimer's Disease Inhibitors: Comparative Interactions Analysis, Pharmacophore Modeling and Molecular Dynamics Simulations.
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- ChemistrySelect, 2024, v. 9, n. 6, p. 1, doi. 10.1002/slct.202303307
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Computer-guided identification of novel inhibitors of apoptosis-signaling kinase 1 from Spondia mombim bioactive compounds against colorectal cancer.
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- Egyptian Journal of Medical Human Genetics, 2025, v. 26, n. 1, p. 1, doi. 10.1186/s43042-024-00625-z
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Chemical composition and antibacterial activity of the essential oils of Asphodelus microcarpus Salzm. & Viv. growing wild at different sites in Morocco: ADME-Tox, molecular docking and molecular dynamics simulations.
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- Journal of Essential Oil Research, 2025, v. 37, n. 1, p. 20, doi. 10.1080/10412905.2024.2426488
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Identification of Potent Acetylcholinesterase Inhibitors as New Candidates for Alzheimer Disease via Virtual Screening, Molecular Docking, Dynamic Simulation, and Molecular Mechanics–Poisson–Boltzmann Surface Area Calculations.
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- Molecules, 2024, v. 29, n. 6, p. 1232, doi. 10.3390/molecules29061232
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Computer-Aided Strategy on 5-(Substituted benzylidene) Thiazolidine-2,4-Diones to Develop New and Potent PTP1B Inhibitors: QSAR Modeling, Molecular Docking, Molecular Dynamics, PASS Predictions, and DFT Investigations.
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- Molecules, 2024, v. 29, n. 4, p. 822, doi. 10.3390/molecules29040822
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Ligand-Based Design of Novel Quinoline Derivatives as Potential Anticancer Agents: An In-Silico Virtual Screening Approach.
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- Molecules, 2024, v. 29, n. 2, p. 426, doi. 10.3390/molecules29020426
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Discovery of Phenylcarbamoylazinane-1,2,4-Triazole Amides Derivatives as the Potential Inhibitors of Aldo-Keto Reductases (AKR1B1 & AKRB10): Potential Lead Molecules for Treatment of Colon Cancer.
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- Molecules, 2022, v. 27, n. 13, p. 3981, doi. 10.3390/molecules27133981
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ANN-QSAR, Molecular Docking, ADMET Predictions, and Molecular Dynamics Studies of Isothiazole Derivatives to Design New and Selective Inhibitors of HCV Polymerase NS5B.
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- Pharmaceuticals (14248247), 2024, v. 17, n. 12, p. 1712, doi. 10.3390/ph17121712
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Exploring Moroccan Medicinal Plants for Anticancer Therapy Development Through In Silico Studies.
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- Pharmaceuticals (14248247), 2024, v. 17, n. 11, p. 1528, doi. 10.3390/ph17111528
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New Quinazolin-4(3H)-One Derivatives Incorporating Isoxazole Moiety as Antioxidant Agents: Synthesis, Structural Characterization, and Theoretical DFT Mechanistic Study.
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- Pharmaceuticals (14248247), 2024, v. 17, n. 10, p. 1390, doi. 10.3390/ph17101390
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Unveiling Moroccan Nature's Arsenal: A Computational Molecular Docking, Density Functional Theory, and Molecular Dynamics Study of Natural Compounds against Drug-Resistant Fungal Infections.
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- Pharmaceuticals (14248247), 2024, v. 17, n. 7, p. 886, doi. 10.3390/ph17070886
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An In Silico Study Based on QSAR and Molecular Docking and Molecular Dynamics Simulation for the Discovery of Novel Potent Inhibitor against AChE.
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- Pharmaceuticals (14248247), 2024, v. 17, n. 7, p. 830, doi. 10.3390/ph17070830
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Integrative Approach for Designing Novel Triazole Derivatives as α-Glucosidase Inhibitors: QSAR, Molecular Docking, ADMET, and Molecular Dynamics Investigations.
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- Pharmaceuticals (14248247), 2024, v. 17, n. 2, p. 261, doi. 10.3390/ph17020261
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Synthesis, Antimicrobial, Molecular Docking Against Bacterial and Fungal Proteins and In Silico Studies of Glucopyranoside Derivatives as Potent Antimicrobial Agents.
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- Chemistry & Biodiversity, 2024, v. 21, n. 9, p. 1, doi. 10.1002/cbdv.202400932
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Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies.
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- Journal of the Serbian Chemical Society, 2024, v. 89, n. 11, p. 1447, doi. 10.2298/JSC231125012B
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Molecular dynamics modelling of the structural, dynamic and dielectric properties of the LiF-ethylene carbonate energy storage system at various temperatures.
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- Journal of the Serbian Chemical Society, 2024, v. 89, n. 10, p. 1311, doi. 10.2298/jsc240205061r
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Exploring the efficacy of natural compounds against SARS-CoV-2: A synergistic approach integrating molecular docking and dynamic simulation.
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- Journal of the Serbian Chemical Society, 2024, v. 89, n. 6, p. 857, doi. 10.2298/JSC240104021A
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