期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1228, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2020.129433
关键词
Natural products; Sars cov-2 mpro; Docking; Molecular dynamics; ADME; Toxicity
资金
- University Grant Commission (UGC)-CAS-II
- DST-PURSE-II Program of Jadavpur University, Kolkata
- King Saud University, Deanship of Scientific Research, Research Chair, Riyadh, KSA
- RUSA 2.0
Traditional medicines containing natural products have shown potential in fighting against the COVID-19 virus, with certain natural products identified as potential candidates for drug development.
Traditional medicines contain natural products (NPs) as main ingredient which always give new direction and paths to develop new advanced medicines. In the COVID-19 pandemic, NPs can be used or can help to find new compound against it. The SARS coronavirus-2 main protease (SARS CoV-2 M-pro) enzyme, arbitrate viral replication and transcription, is target here. The study show that, from the electronic features and binding affinity of all the NPs with the enzyme, the compounds with higher hydrophobicity and lower flexibility can be more favorable inhibitor. More than fifty NPs were screened for the target and one terpenoid (T3) from marine sponge Cacospongia mycofifiensis shows excellent SARS CoV-2 M-Pro inhibitory activity in comparison with known peptide based inhibitors. The molecular dynamics simulation studies of the terpenoids with the protein indicates that the complex is stable and hydrogen bonds are involved during the complexation. Considering binding affinity, bioavailability, pharmacokinetics and toxicity of the compounds, it is proposed that the NP T3 can act as a potential drug candidate against COVID-19 virus. (C) 2020 Elsevier B.V. All rights reserved.
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