Accès ouvert

In-silico Study of the Developed Hydroxychloroquine-based ACE2 Inhibitor Molecules Against COVID-19: Molecular Modeling and Docking

Article scientifique 2021 Anglais

Résumé

In the present study, we will verify the action of hydroxychloroquine-based derivatives on ACE2 which is considered to be the main portal of entry of the SARS-CoV-2 virus and constitutes an exciting target given its relative genetic stability compared to viral proteins. Thus, 81 molecules derived from hydroxychloroquine by substitutions at 4 different positions were generated in-silico and then studied for their affinity for ACE2 by molecular docking. Only 4 molecules were retained because of their affinity and bioavailability demonstrated by molecular dynamics and molecular docking calculations using COSMOtherm and Materials Studio software.

Citer ce document

Zaher, K., Masango, N., Sobhi, W., Kanouni, K., Semmeq, A., Benguerba, Y. (2021). In-silico Study of the Developed Hydroxychloroquine-based ACE2 Inhibitor Molecules Against COVID-19: Molecular Modeling and Docking. https://doi.org/10.48084/etasr.4244

Accès au document

Voir sur le dépôt source

Ce document est hébergé sur son dépôt institutionnel d'origine.

Auteur(s)

Khlood S. Abdel Zaher N. E. Masango Widad Sobhi Khalil Errahmane Kanouni Abderrahmane Semmeq Yacine Benguerba

Statistiques

Consultations : 1

Téléchargements : 0