Research Paper on An In Silico Approach to the Evaluation of Geranii Herb as a Potential Inhibitor of SARS-CoV-2 Main 3CLpro, Spike RBD, and Regulation of Unfolded Protein Response

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Title: An In Silico Approach to the Evaluation of Geranii Herb as a Potential Inhibitor of SARS-CoV-2 Main 3CLpro, Spike RBD, and Regulation of Unfolded Protein Response

Abstract: Background: The trend of a spreading coronavirus disease 2019 (COVID-19) infection has persisted to date since the first patient with SARS-CoV-2 symptoms was identified in December 2019. For the time being, it is urgent to create brand-new medications or vaccines to combat the SARS-CoV-2 virus. Methods: There is potential for polyphenolic compounds to be used as drug candidates for a variety of illnesses, including viral infections. The polyphenolic compounds found in Geranii Herba were the ones used in this study’s in silico method. Target proteins included 3CLpro (Replicase polyprotein 1ab), the cell surface receptor glucose-regulated protein 78 (GRP78), and the SARS-CoV-2 receptor-binding domain (RBD). Results: According to the molecular docking analysis, the target proteins showed significant binding interactions with ellagic acid, gallic acid, geraniin, kaempferitrin, kaempferol, and quercetin. Additionally, studies using molecular dynamic simulations confirm Geranii Herb’s effectiveness in inhibiting the SARS-CoV-2 RBD. According to our hypothesis, the active components in Geranii Herba may prevent SARS-CoV-2 from entering cells via the ACE2 receptor and may stop the proteolytic reaction. Additionally, by binding to GRP78, these substances may aid in regulating cell signaling during the unfolded protein response in endoplasmic reticulum stress and preventing the interaction between SARS and the CoV-2 virus. Therefore, the substances found in Geranii Herba may be used as potential drug candidates for the management of SARS-CoV-2 infection.

Keywords: Geranii Herba; SARS-CoV-2; polyphenols; docking; GRP78; 3CLpro; RBD

Paper Quality: SCOPUS / Web of Science Level Research Paper

Subject: Antibiotics

Writer Experience: 20+ Years

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