In Silico Investigation of Phytoconstituents as Inhibitor Candidate from Indonesian Medicinal Plants against Sars-CoV2 3CLpro, PLpro, and RdRp Protein

Recently the COVID-19 pandemic, which was driven by the novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has presented humanity with significant health and financial challenges globally. Because a successful medication for the treatment of COVID-19 has not yet been discovered, the quest for medications to treat the disease has continued up until the present time. In today's world, a growing number of people are turning to the healing properties of medicinal plants rather than turning to man-made pharmaceuticals. These natural remedies have less negative side effects than their synthetic counterparts. Thus, the purpose of the study was to assess the antiviral activity of bioactive compounds derived from diverse medicinal plants against Sars-CoV2 by focusing on multiple critical biomarkers, including as 3CLpro, PLpro, and RdRp. The search for potential drug candidates was conducted through in silico approaches. On the basis of Lipinski's rule of five, a drug-likeness screen was conducted on active compounds. Prior to the step of molecular docking, chemicals and protein targets are optimised. Several indicators, including binding affinity score, 3D and 2D visualisation of ligand position, chemical interaction, and amino acid residues, are used to visualise and analyse the results of molecular docking to assess their quality and potential as therapeutic candidates for protein targets. In this study, we demonstrated several bioactive compounds from Indonesian medicinal plants such as common bean (Phaseolus vulgaris), black tea (Camelia sinensis), clove (Syzygium aromaticum), and black pepper (Piper ningrum) have great potency as antiviral drug candidate against SARS-CoV2 3CLpro, PLpro, and RdRp protein. Interestingly, we found eight compounds from top ten list that interacts to 3CLpro, PLpro, and RdRp protein at the same time and condition, including theaflavin-3.3′-digallate, ledene, eugeniin, kahweol, β-elemene, γ-elemene, β-selinene, and γ-selinene. Thus, this study provided the preliminary basis for drug devopment for COVID19 treatments.