Molecular docking, molecular dynamics simulation, and ADMET analysis of levamisole derivatives against the SARS-CoV-2 main protease (M^Pro)

Khalil EL Khatabi ¹ , Ilham Aanouz ¹, Marwa Alaqarbeh ², Mohammed Aziz Ajana ¹, Tahar Lakhlifi ¹, Mohammed Bouachrine ^1,3 *

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3- Pipitò L, Rujan R, Reynolds C, Deganutti G. Molecular dynamics studies reveal structural and functional features of the SARS‐CoV‐2 spike protein. BioEssays. 2022;44(9) [Crossref]

4- Hajji H, Alaqarbeh M, Lakhlifi T, Ajana M, Alsakhen N, Bouachrine M. Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters. Computers in Biology and Medicine. 2022;150:106209 [Crossref]

5- Soudani W, Zaki H, Alaqarbeh M, ELMchichi L, Bouachrine M, Hadjadj-Aoul F. Discover the Medication Potential of Algerian Medicinal Plants Against Sars-Cov-2 Main Protease (Mpro): Molecular Docking, Molecular Dynamic Simulation, and ADMET Analysis. Chemistry Africa. 2023;6(6):2879 [Crossref]

6- Kumar M, Ashok A, Bhat T, Ballamoole K, Gollapalli P. Computational-driven discovery of AI-2 quorum sensing inhibitor targeting the 5′- methylthioadenosine/S-adenosylhomocysteine nucleosidase (MTAN) to combat drug-resistant Helicobacter pylori. Computers in Biology and Medicine. 2025;184:109409 [Crossref]

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Molecular docking, molecular dynamics simulation, and ADMET analysis of levamisole derivatives against the SARS-CoV-2 main protease (MPro)

Cited by CrossRef: 6

Molecular docking, molecular dynamics simulation, and ADMET analysis of levamisole derivatives against the SARS-CoV-2 main protease (M^Pro)