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BioImpacts. 2022;12(2): 107-113. doi: 10.34172/bi.2021.22143
PMID: 35411302        PMCID: PMC8905587

Original Research

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

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

Cited by CrossRef: 12

1- Kim G, Kwak D, Kim H, Shin S, Ko M, Hwang S, Park S, Kim D, Park J, Kim S, Lee M. Levamisole, as a viral vaccine adjuvant, induces robust host defense through the modulation of innate and adaptive immune responses. Front Microbiol. 2025;15 [Crossref]
2- Guo X, Lin Y, He F, Jin Y, Chen S, Li T, Wu C, Zhang L, Chen X. Identification of active compounds of traditional chinese medicine derived from maxing shigan decoction for COVID-19 treatment: a meta-analysis and in silico study. Expert Review of Anti-infective Therapy. 2023;21(8):871 [Crossref]
3- Amrutkar V, Khator R, Monga V. Recent progress in the synthetic and medicinal perspective of imidazo[2,1- b ]thiazole derivatives . Future Medicinal Chemistry. 2025;17(17):2163 [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- Ming P, Zhu W, Wei Y, Ma J, Zhu X, Zhou X, Li S, Qiu J. Bioactive CS/SS31-SeNPs nanoplatform for dual mitochondrial targeting and ROS scavenging in peri-implantitis therapy. Chemical Engineering Journal. 2025;525:170172 [Crossref]
6- Liang J, Zhao Z, Chen X, Tan M, Chen Z, Chen M, Zhang J, Cao W. Unraveling the molecular interaction mechanisms of antifreeze peptides with ice crystals and myofibrillar proteins: Insights from multispectral and molecular simulation analyses. International Journal of Biological Macromolecules. 2025;333:148881 [Crossref]
7- Jangid H, Shah N, Dar M, Wani A. Identification of potent phytochemical inhibitors against mobilized colistin resistance: Molecular docking, MD simulations, ADMET, and toxicity predictions. In Silico Research in Biomedicine. 2025;1:100013 [Crossref]
8- Yamari I, ElBouamri L, Errougui A, Talbi M, Bouachrine M, Kouali M, Chtita S. Computational Discovery of Natural Dual Inhibitors Targeting SARS‐CoV‐2 Main and Papain‐Like Proteases. ChemistrySelect. 2025;10(37) [Crossref]
9- DHAWALE S, GAWALE S, JADHAV A, GETHE K, RAUT P, HIWARALE N, BHOSALE P, TAPADIYA G. IN SILICO APPROACH TARGETING POLYPHENOL AS FABH INHIBITOR IN BACTERIAL INFECTION. Int J Pharm Pharm Sci. 2022;:25 [Crossref]
10- 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]
11- 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]
12- 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]

As a peer-reviewed international open-access journal, BioImpacts publishes articles on basic and translational aspects of pharmaceutical and biomedical sciences. 
Acceptance rate (2024): 20% 
Publication fee: Free of charge

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