Molecular Docking Studies of Selected Phytoconstituents from Some Indigenous Medicinal Plants against Different Targets of Severe Acute Respiratory Syndrome Coronavirus 2

Abstract

BACKGROUND: COVID-19 is a transmissible disease and propagated through a new strain severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) since December 2019 emerged from Wuhan, China, and this infection has widespread globally that causes to declare public health emergency in the whole world by the WHO. In this article, an attempt was made to recognize natural phytoconstituents from various indigenous medicinal plants, in order to utilize as a source against COVID-19 infections by virtue of molecular docking. The main focus of the study was molecular docking analysis of forty phytoconstituents from plants such as Tinospora cordifolia, Zingiber officinale, Azadirachta indica, Withania somnifera, Glycyrrhiza glabra, and Ocimum tenuiflorum with four different targets of SARS-CoV-2. AIM AND OBJECTIVE: The aim of the study is to determine binding affinity of phytoconstitutents against different targets of SARS CoV2. MATERIALS AND METHODS: Molecular docking was performed using VLifeMDS® (version: 4.6. 08032021) and AutoDockTools. RESULTS: Among forty phytoconstituents based on binding affinity, berberine and vicenin 2 showed the highest potential toward 3-chymotrypsin-like protease enzyme of SARS-CoV-2. Licorice and tinosporide had the potential to bind with the angiotensin-converting enzyme-2 of SARS-CoV-2. Rosmarinic acid also has a binding affinity toward papain-like protease (PLpro) enzyme of SARS-CoV-2. It has been also seen that isoorientin has ability to bind to RNA-dependent RNA polymerase of SARS-CoV-2. CONCLUSION: Based on docking scores, the phytoconstituents from T. cordifolia, Z. officinale, A. Indica, W. somnifera, G. glabra, and O. tenuiflorum showed a good potential for binding to selected targets of SARS-CoV-2, and the antiviral activity of these plants can be scientifically supported by docking studies.