Computational investigation of medicinal plants’ active ingredient effects as a potential Zika virus treatment: molecular docking, molecular dynamics simulations, ADMET screening, and DFT
Farid Elbamtari(Université Moulay Ismail de Meknes), Tahar Lakhlifi(Université Moulay Ismail de Meknes), Khadija Zaki(Université Moulay Ismail de Meknes), Etibaria Belghalia(Université Moulay Ismail de Meknes), Marwa Alaqarbeh(Al-Balqa Applied University), Abdelouahid Sbai(Université Moulay Ismail de Meknes), Mohammed Bouachrine(Université Moulay Ismail de Meknes), Abdelkrim Guendouzi(Université de Saida Dr.Moulay Tahar), M’barek Choukrad(Université Moulay Ismail de Meknes)
Cited by 0
Related Papers
Molecular toxicity of nitrobenzene derivatives to tetrahymena pyriformis based on SMILES descriptors using Monte Carlo, docking, and MD simulations
|Computers in Biology and Medicine|2023|27
In silico anticancer activity of isoxazolidine and isoxazolines derivatives: DFT study, ADMET prediction, and molecular docking
|Journal of Molecular Structure|2024|27
From farm to pharma: Investigation of the therapeutic potential of the dietary plants Apium graveolens L., Coriandrum sativum, and Mentha longifolia, as AhR modulators for Immunotherapy
|Computers in Biology and Medicine|2024|21
Exploring Structure–Toxicity Relationships in Nitrobenzene and Derivatives: A Multifaceted Biochemical Investigation Using 3D–QSPR, HQSPR, Molecular Docking, and MD Simulation
|ChemistrySelect|2024|13
Unraveling the mechanism, regioselectivity, and stereoselectivity of [3 + 2] cycloaddition reactions for anticancer spirooxindole derivatives: A density functional theory study
|Computational and Theoretical Chemistry|2025|10