Evaluation of flavonoids as potential inhibitors of the SARS-CoV-2 main protease and spike RBD: Molecular docking, ADMET evaluation and molecular dynamics simulations

por Hadni, Hanine, Fitri, Asmae, Benjelloun, Adil Touimi, Benzakour, Mohammed, Mcharfi, Mohammed
Publicado 2022

QSAR, molecular docking and ADMET properties in silico studies of novel 4,5,6,7-tetrahydrobenzo[D]-thiazol-2-Yl derivatives derived from dimedone as potent anti-tumor agents throug...

por Daoui, Ossama, Elkhattabi, Souad, Chtita, Samir, Elkhalabi, Rachida, Zgou, Hsaine, Benjelloun, Adil Touimi
Publicado 2021

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells

por Bourass, Mohamed, Benjelloun, Adil Touimi, Benzakour, Mohammed, Mcharfi, Mohammed, Hamidi, Mohammed, Bouzzine, Si Mohamed, Bouachrine, Mohammed
Publicado 2016

Computational Investigation of Conformational Properties of Short Azapeptides: Insights from DFT Study and NBO Analysis

por El Khabchi, Mouna, Mcharfi, Mohammed, Benzakour, Mohammed, Fitri, Asmae, Benjelloun, Adil Touimi, Song, Jong-Won, Lee, Kang-Bong, Lee, Ho-Jin
Publicado 2023