MOLECULAR DOCKING STUDY OF SELECTED PHYTOCHEMICALS WITH COVID-19 MAIN PROTEASE

NAVEEN KUMAR

School of Pharmaceutical Sciences, Apeejay Stya University, Sohna, Gurugram, Haryana-122103, India.

MANOJ KUMAR SHARMA

School of Pharmaceutical Sciences, Apeejay Stya University, Sohna, Gurugram, Haryana-122103, India and Institute of Pharmacy, Amity University, Gurugram, Haryana, India.

MUKESH KUMAR KUMAWAT *

School of Pharmaceutical Sciences, Apeejay Stya University, Sohna, Gurugram, Haryana-122103, India.

*Author to whom correspondence should be addressed.


Abstract

The SARS-CoV-2 corona virus disease 2019 (COVID-19) has rapidly spread around the world, presenting a serious pandemic danger. The present study seeks to investigate the biological activity of phytocompounds produced from various medicinal plants, notably Barleria prionitis Linn, Bougainvillea (Nyctaginaceae), and Fig (Angeer), against the SARS-COV-2 major protease (Mpro) protein utilizing a molecular docking approach. Since it is necessary for viral transcription and replication, the SARS-COV-2 major protease (Mpro) protein of the corona virus is an alluring therapeutic target for SARS-CoV-2. The protein target and ligands were interacted with using SWISS Dock and Open Babel. The major protease (Mpro) protein's binding energy was lowest with the barlerinoside from the Barleria plant (G = -9.78 kcal/mol. Numerous phytochemicals had low binding energies with the primary protease protein (Mpro), suggesting that they could be more potent against the COVID-19 virus.

Keywords: COVID-19, bougainvillea plant, fig, main protease (Mpro), molecular docking studies


How to Cite

KUMAR, N., SHARMA, M. K., & KUMAWAT, M. K. (2021). MOLECULAR DOCKING STUDY OF SELECTED PHYTOCHEMICALS WITH COVID-19 MAIN PROTEASE. UTTAR PRADESH JOURNAL OF ZOOLOGY, 42(24), 1265–1285. https://doi.org/10.56557/upjoz/2021/v42i243244

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