Structure-based virtual screening, ADMET analysis, and molecular dynamics simulation of Moroccan natural compounds as candidates for the SARS-CoV-2 inhibitors-Reference-Cited by-同舟云学术

Structure-based virtual screening, ADMET analysis, and molecular dynamics simulation of Moroccan natural compounds as candidates for the SARS-CoV-2 inhibitors

Published:2023-11-15 Issue: Volume: Page:1-8
ISSN:1478-6419
Container-title:Natural Product Research
language:en
Short-container-title:Natural Product Research

Author:

Abchir Oussama¹,Nour Hassan¹,Daoui Ossama²,Yamari Imane¹,ElKhattabi Souad²,El Kouali Mhammed¹,Talbi Mohammed¹,Errougui Abdelkbir¹,Chtita Samir¹

Affiliation:

1. Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M’Sik, Hassan II University of Casablanca, Casablanca, Morocco

2. Laboratory of Engineering, Systems, and Applications, National School of Applied Sciences, Sidi Mohamed Ben Abdellah-Fez University, Fes, Morocco

Publisher

Informa UK Limited

Subject

Organic Chemistry,Plant Science,Biochemistry,Analytical Chemistry

Link

https://www.tandfonline.com/doi/pdf/10.1080/14786419.2023.2281002

Reference37 articles.

1. Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies

2. Exploration of Cannabis constituents as potential candidates against diabetes mellitus disease using molecular docking, dynamics simulations and ADMET investigations

3. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

4. Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLpro

5. Combined 3D-QSAR and molecular docking study on 7,8-dialkyl-1,3-diaminopyrrolo-[3,2-f] Quinazoline series compounds to understand the binding mechanism of DHFR inhibitors

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