Priya, K and Janani, B (2021) In silico identification of potential inhibitors against main protease of SARS-CoV-2 6LU7 from Andrographis panniculata via molecular docking, binding energy calculations and molecular dynamics simulation studies. Saudi Journal of Biological Sciences. pp. 18-29. ISSN 1319-562X

[thumbnail of In silico identification of potential inhibitors against main protease of.pdf] Text
In silico identification of potential inhibitors against main protease of.pdf - Published Version
Download (3MB)

Abstract

Background: The ongoing global outbreak of new corona virus (SARS-CoV-2) has been recognized as global public health concern since it causes high morbidity and mortality every day. Due to the rapid spreading and re-emerging, we need to find a potent drug against SARS-CoV-2. Synthetic drugs, such as
hydroxychloroquine, remdisivir have paid more attention and the effects of these drugs are still under
investigation, due to their severe side effects. Therefore, the aim of the present study was performed
to identify the potential inhibitor against main protease SARS-CoV-2 6LU7.
Objective: In this study, RO5, ADME properties, molecular dynamic simulations and free binding energy
prediction were mainly investigated.
Results: The molecular docking study findings revealed that andrographolide had higher binding affinity
among the selected natural diterpenoids compared to co-crystal native ligand inhibitor N3. The persistent
inhibition of Ki for diterpenoids was analogous. Furthermore, the simulations of molecular dynamics and
free binding energy findings have shown that andrographolide possesses a large amount of dynamic
properties such as stability, flexibility and binding energy.
Conclusion: In conclusion, findings of the current study suggest that selected diterpenoids were predicted
to be the significant phytonutrient-based inhibitor against SARS-CoV-2 6LU7 (Mpro). However, preclinical
and clinical trials are needed for the further scientific validation before use.

Item Type: Article
Uncontrolled Keywords: Corona SARS-CoV-2 COVID-19 (6LU7) Natural compounds Diterpenoids Andrographolide Molecular dynamic simulations
Depositing User: Mr Team Mosys
Date Deposited: 26 Jul 2022 05:24
Last Modified: 26 Jul 2022 05:24
URI: http://ir.psgcas.ac.in/id/eprint/1358

Actions (login required)

View Item
View Item
Altmetric