Screening of camphene as a potential inhibitor targeting SARSCoV-۲ various structural and functional mutants: Through reverse docking approach

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نوع سند: مقاله ژورنالی
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JR_EHEM-10-2_006

تاریخ نمایه سازی: 30 خرداد 1402

Abstract:

Background: SARS-CoV was first identified in ۲۰۰۳ but SARS-CoV-۲, which gained its recognition again in ۲۰۱۹ as COVID-۱۹, has been a crucial threat worldwide and has caused more death rates than the SARS-CoV but till now no confined treatments are available. The present study aimed to investigate the efficacy of camphene against various structural and functional mutants of SARS-CoV-۲ using reverse docking protocol. Methods: To investigate the efficacy of camphene as a potential antiviral drug against COVID-۱۹, against of all possible target proteins in SARS-CoV-۲, which could lead to a new platform for drug discovery. Reverse pharmacology (Reverse docking) approach was performed, which involved docking of camphene and ۲۰ structural and non-structural proteins (NSPs) of SARS-CoV-۲ performed using maestro ۱۲.۸ of Schrödinger. Results: The results were evaluated since the minimum binding energy obtained after docking and camphene was effective against most of the proteins responsible for SARS-CoV-۲, but camphene showed greater efficacy against the main protease (protease ۹), which is main functional protein of SARS-CoV-۲. Hence, the study proves that camphene can be a good drug candidate for different mutants of SARS-CoV-۲. Conclusion: Protease ۹, which is the main functional protein of SARS-CoV-۲, expressed the best binding affinity with camphene having the minimum binding energy (-۵.۶۱۶). Hence, it is concluded that camphene could be the drug contender against protease ۹ as it is a more potent target in SARSCoV-۲. This could be a major finding, as camphene is related to camphor, which is already very beneficial against many respiratory problems.

Authors

Mahendra Kumar Savita

Naraina Vidyapeeth Engineering and Management Institute, Kanpur, UP, India -۲۰۸۰۲۰

Neha Bora

Institute of Forensic Science and Criminology, Bundelkhand University, Jhansi, U.P. ۲۸۴۱۲۸, India

Ruby Singh

Corresponding author: Crazy fox creation, Vineet Khand, Gomti Nagar, Lucknow, UP, India-۲۲۶۰۱۰

Prachi Srivastava

Amity Institute of Biotechnology, Amity University Uttar Pradesh, Lucknow Campus ۲۲۶۰۲۸, India

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