An in silico investigation of the phytomolecules present in Piper longum roots as a potential treatment for SARS-CoV-2

Abstract

Abstract The epidemic of COVID-19 brought on by SARS-CoV-2 (coronavirus related to SARS) as well as its variants is still a life-threatening and critical risk to public health around the world. Due to the COVID-19 virus's propensity for mutation, the pandemic is still spreading havoc compared to SARS-CoV-2. Several phytochemicals are now undergoing in silico analysis for their anti-SARS-CoV-2 efficacy. Scientists all over the world are on the lookout for novel lead phytochemicals that can effectively block SARS-CoV-2 entrance and infection in host cells. Piper longum phytomolecules suggest that it may be more effective to use natural remedies and herbal extracts to improve immunity and fight the infection. In this current in silico study of different Piper longum phytochemicals like sesamin, piperine, gamma-sitosterol, and epizonarene, Utilizing Lipinski's rule, study the drugability guidelines and oral bioavailability of these compounds. Four putative SARS-CoV-2 therapeutic targets were explored using the top four ligands in a comparative study. Our finding shows that sesamin, piperine, gamma-sitostenone, and epizonarene all displayed binding affinity values of -8.9, -7.8, -7.4, and − 7.2 kcal/mol, respectively. Sesamin was found to have a greater negative binding energy toward the SARS-CoV-2 targets, which is a significant finding. We concluded that sesamin may be effective as a treatment for SARS-CoV-2.