Article ; Online: An In silico Investigation to Identify Promising Inhibitors for SARS-CoV-2 M
Medicinal chemistry (Shariqah (United Arab Emirates))
2023 Volume 19, Issue 9, Page(s) 925–938
Abstract: ... recognize the most effective and promising small molecules by interacting SARS-CoV-2 M: Methods ... PDB) PubChem, and the SARS-CoV-2 protein (PDB ID: 6LU7; M: Results: The binding affinities were ... than the reference standard Molnupiravir (-7.0 kcal/mol) against SARS-CoV-2-M: Conclusion: Two molecules, namely sennoside ...
| Abstract | Background: A limited number of small molecules against SARS-CoV-2 has been discovered since the epidemic commenced in November 2019. The conventional medicinal chemistry approach demands more than a decade of the year of laborious research and development and a substantial financial commitment, which is not achievable in the face of the current epidemic. Objective: This study aims to discover and recognize the most effective and promising small molecules by interacting SARS-CoV-2 M Methods: The phytochemicals were downloaded from Research Collaboratory for Structural Bioinformatics (RCSB) Protein Data Bank (PDB) PubChem, and the SARS-CoV-2 protein (PDB ID: 6LU7; M Results: The binding affinities were studied using a structure-based drug design of molecular docking, divulging 21 molecules possessing greater to equal affinity towards the target than the reference standard. Molecular docking analysis identified 13 phytochemicals, sennoside-B (-9.5 kcal/mol), isotrilobine (-9.4 kcal/mol), trilobine (-9.0 kcal/mol), serratagenic acid (-8.1 kcal/mol), fistulin (-8.0 kcal/mol), friedelin (-7.9 kcal/mol), oleanolic acid (-7.9 kcal/mol), uncinatone (-7.8 kcal/mol), 3,4-di- O-caffeoylquinic acid (-7.4 kcal/mol), clemaphenol A (-7.3 kcal/mol), pectolinarigenin (-7.2 kcal/mol), leucocyanidin (-7.2 kcal/mol), and 28-acetyl botulin (-7.2 kcal/mol) from ayurvedic medicinal plants phytochemicals possess greater affinity than the reference standard Molnupiravir (-7.0 kcal/mol) against SARS-CoV-2-M Conclusion: Two molecules, namely sennoside-B, and isotrilobine with low binding energies, were predicted as most promising. Furthermore, we carried out molecular dynamics simulations for the sennoside-B protein complexes based on the docking score. ADMET properties prediction confirmed that the selected docked phytochemicals were optimal. These compounds can be investigated further and utilized as a parent core molecule to create novel lead molecules for preventing COVID-19. |
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| MeSH term(s) | Humans ; SARS-CoV-2 ; COVID-19 ; Molecular Docking Simulation ; Sennosides ; Chemistry, Pharmaceutical ; Molecular Dynamics Simulation ; Protease Inhibitors |
| Chemical Substances | Sennosides ; Protease Inhibitors |
| Language | English |
| Publishing date | 2023-04-18 |
| Publishing country | Netherlands |
| Document type | Journal Article |
| ISSN | 1875-6638 |
| ISSN (online) | 1875-6638 |
| DOI | 10.2174/1573406419666230413112802 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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