In silico investigation and potential therapeutic approaches of natural products for COVID-19: Computer-aided drug design perspective
1
Issued Date
2022-08-22
Resource Type
eISSN
22352988
Scopus ID
2-s2.0-85137520946
Pubmed ID
36072227
Journal Title
Frontiers in Cellular and Infection Microbiology
Volume
12
Rights Holder(s)
SCOPUS
Bibliographic Citation
Frontiers in Cellular and Infection Microbiology Vol.12 (2022)
Suggested Citation
Rahman M.M., Islam M.R., Akash S., Mim S.A., Rahaman M.S., Emran T.B., Akkol E.K., Sharma R., Alhumaydhi F.A., Sweilam S.H., Hossain M.E., Ray T.K., Sultana S., Ahmed M., Sobarzo-Sánchez E., Wilairatana P. In silico investigation and potential therapeutic approaches of natural products for COVID-19: Computer-aided drug design perspective. Frontiers in Cellular and Infection Microbiology Vol.12 (2022). doi:10.3389/fcimb.2022.929430 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/85627
Title
In silico investigation and potential therapeutic approaches of natural products for COVID-19: Computer-aided drug design perspective
Author's Affiliation
Faculty of Pharmacy
Faculty of Tropical Medicine, Mahidol University
Prince Sattam Bin Abdulaziz University
Universidad Central de Chile
Banaras Hindu University, Institute of Medical Sciences
Universidad de Santiago de Compostela
Daffodil International University
Al Qassim University
Gazi Üniversitesi
BGC Trust University Bangladesh
Faculty of Tropical Medicine, Mahidol University
Prince Sattam Bin Abdulaziz University
Universidad Central de Chile
Banaras Hindu University, Institute of Medical Sciences
Universidad de Santiago de Compostela
Daffodil International University
Al Qassim University
Gazi Üniversitesi
BGC Trust University Bangladesh
Other Contributor(s)
Abstract
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a substantial number of deaths around the world, making it a serious and pressing public health hazard. Phytochemicals could thus provide a rich source of potent and safer anti-SARS-CoV-2 drugs. The absence of approved treatments or vaccinations continues to be an issue, forcing the creation of new medicines. Computer-aided drug design has helped to speed up the drug research and development process by decreasing costs and time. Natural compounds like terpenoids, alkaloids, polyphenols, and flavonoid derivatives have a perfect impact against viral replication and facilitate future studies in novel drug discovery. This would be more effective if collaboration took place between governments, researchers, clinicians, and traditional medicine practitioners’ safe and effective therapeutic research. Through a computational approach, this study aims to contribute to the development of effective treatment methods by examining the mechanisms relating to the binding and subsequent inhibition of SARS-CoV-2 ribonucleic acid (RNA)-dependent RNA polymerase (RdRp). The in silico method has also been employed to determine the most effective drug among the mentioned compound and their aquatic, nonaquatic, and pharmacokinetics’ data have been analyzed. The highest binding energy has been reported -11.4 kcal/mol against SARS-CoV-2 main protease (7MBG) in L05. Besides, all the ligands are non-carcinogenic, excluding L04, and have good water solubility and no AMES toxicity. The discovery of preclinical drug candidate molecules and the structural elucidation of pharmacological therapeutic targets have expedited both structure-based and ligand-based drug design. This review article will assist physicians and researchers in realizing the enormous potential of computer-aided drug design in the design and discovery of therapeutic molecules, and hence in the treatment of deadly diseases.