Biological and Medicinal Chemistry

In Silico Screening of Some Antiviral Phytochemicals as Drug Leads Against Covid-19



Background: COVID-19 caused by SARS-CoV-2 in December 2019 has become a pandemic

hazard to the community health. It is a respiratory difficulty causing fever, dry cough, fatigue,

shortness of breath, muscle aches and some instances lead to pneumonia. Coronaviruses have

large viral RNA Genomes and are single-stranded positive-sense RNA viruses. The nsp10/nsp16

protein is an important target because it is essential for the virus to replicate, the papain-like

protease (Nsp3), the main protease (Nsp5), the primary RNA-dependent RNA polymerase

(Nsp12) are also attractive drug targets for this disease. The uses of phytochemicals as

therapeutic agents have been increasing in recent years. Some antiviral phytochemicals were

taken based on literature survey for this study.

Methods: ADME parameters and drug like nature of phytochemicals were screened using

SwissADME web tool. Three dimensional structures of targets are downloaded from Protein

Data Bank and docked with phytochemicals & control by using software FlexX.

Results: Morin shows significant results in ADME screening and Drug likeness prediction

studies, it shows stable bonding pattern with all four targets in compare to other phytochemicals

and control, shows least score in docking and forms maximum number of hydrogen bonds with

the active residues of the receptors.

Conclusion: Based on present observation of docking results, ADME parameters and drug like

nature, we suggest that morin may be a potent new drug candidate against Covid-19.

Keywords: COVID-19, coronavirus, drug target, phytochemicals, Drug likeness, ADME,

docking, morin


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