Molecular Docking and Dynamic Simulation Revealed the Potential Inhibitory Activity of Opioid Compounds Targeting the Main Protease of SARS-CoV-2.

Autor: Mahmoud SSA; Clinical Pharmacy Program, Faculty of Pharmacy, Minia University, Minya 61519, Egypt., Elkaeed EB; Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh 13713, Saudi Arabia., Alsfouk AA; Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia., Abdelhafez EMN; Medicinal Chemistry Department, Faculty of Pharmacy, Minia University, Minya, Egypt 61519.
Jazyk: angličtina
Zdroj: BioMed research international [Biomed Res Int] 2022 Dec 21; Vol. 2022, pp. 1672031. Date of Electronic Publication: 2022 Dec 21 (Print Publication: 2022).
DOI: 10.1155/2022/1672031
Abstrakt: Opioids are a class of chemicals, naturally occurring in the opium poppy plant, and act on the brain to cause a range of impacts, notably analgesic and anti-inflammatory actions. Moreover, an overview was taken in consideration for SARS-CoV-2 incidence and complications, as well as the medicinal uses of opioids were discussed being a safe analgesic and anti-inflammatory drug in a specific dose. Also, our article focused on utilization of opioids in the medication of SARS-CoV-2. Therefore, the major objective of this study was to investigate the antiviral effect of opioids throughout an in silico study by molecular docking study to fifteen opioid compounds against SARS-CoV-2 main protease (PDB ID 6LU7, M pro ). The docking results revealed that opioid complexes potentially inhibit the M pro active site and exhibiting binding energy (-11.0 kcal/mol), which is comparably higher than the ligand. Furthermore, ADMET prediction indicated that all the tested compounds have good oral absorption and bioavailability and can transport via biological membranes. Finally, M pro -pholcodine complex was subjected to five MD (RMSD, RMSF, SASA, Rg, and hydrogen bonding) and two MM-PBSA, and conformational change studies, for 100 ns, confirmed the stability of pholcodine, as a representative example, inside the active site of M pro .
Competing Interests: All authors declared no financial or commercial conflicts of interest.
(Copyright © 2022 Samaher S. A. Mahmoud et al.)
Databáze: MEDLINE
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