In Silico Screening of Phytochemicals of Ocimum Sanctum Against Main Protease of SARS-CoV-2

Abstract

<jats:p>&lt;div&gt;COVID19 has compelled the scientific community to search for an effective drug that can cure; a vaccine or an immunity booster that can prevent the disease. As of now, it is tough to discover a new drug and vaccine discovery is even tougher. Drug repurposing is a shortcut to drug discovery for COVID19. Even this has been proved unsatisfactory. Symptomatic treatment and immunity boosters are only alternatives left. Holy Tulsi (Ocimum sanctum) has been known as an ancient remedy for cure of common cold and respiratory ailment in India vis-a-vis also has been prescribed as one of the recommended ingredients in the immunity booster preparations. The ethanolic extract of aerial parts of Tulsi is reported to contain flavonoids and polyphenolic acids, which are also reported earlier to have anti-viral properties experimentally. Therefore, we undertake the in silico analysis of the phytochemicals as inhibitors of main protease of SARS-CoV-2 virus. The result suggests that the flavonoids and polyphenolic compounds of Tulsi, especially luteolin-7-O-glucuronide and chlorogenic acid may covalently bind to the active residue Cys145 of main protease and irreversibly inhibit the viral enzyme. Further experimental validations are required to establish the theoretical findings. &lt;br&gt;&lt;/div&gt;</jats:p>

Perspectives on nano-nutraceuticals to manage pre and post COVID-19 infections

“…As a result, chlorogenic acid and luteolin-7-O-glucuronide emerge as the most promising candidates. Chlorogenic acid is mostly found in coffee beans, although it is also found in tea leaves [56] . Varshney and colleagues reported that Dihydrodieuginol B and Tulsinol A, B, C, D, E, F, G from O. sanctum can be utilised as possible inhibitors for papain-like Protease (PL pro ) and SARS COV-2 Main Protease [57] ( Fig.…”

Medicinal Plants, Phytochemicals, and Herbs to Combat Viral Pathogens Including SARS-CoV-2

“…The antiviral capacity of ethanolic and aqueous extracts of O. sanctum was examined by infecting Madin-Darby Canine Kidney (MDCK) cells with the H1N1 virus and subsequently treating them with ethanolic and aqueous extracts of O. sanctum ; the ethanolic extract demonstrated strong antiviral activity against H1N1 at 150 µg/mL [ 59 ]. In silico analysis showed that luteolin-7-O-glucuronide and chlorogenic acid present in O. sanctum could covalently bind to Cys145 of M pro of SARS-CoV-2 and may hinder the viral enzymes [ 60 ].…”

Potential Immunity Boosting Plant Candidates Effective against SARS-CoV-2

“…In silico analysis showed the binding of phytochemical orientin to the Glucose Regulating Protein 78 (GRP78 protein), an important region where virus can bind to gain entry into the host (Bhowmik et al 2021). In another report, bioinformatics studies revealed that flavonoid luteolin-7-O-glucuronide and polyphenolic chlorogenic acid binds with the Cys145 of viral protease and can permanently inhibit its activity (Mohapatra et al 2020).…”