Phytochemicals as Potential Drug Candidates for SARS Cov-2: An RDRp Based In-Silico Drug Designing

Abstract

The global pandemic that the world is currently witnessing, COVID-19, even with vaccines available, the test positivity rate (TPR) tends to remain highly threatening. This research focuses on identifying phytochemicals, previously known for their broad-spectrum antiviral properties which can be potential drug candidates for theSARS-CoV-2. A total of 225 phytocompounds (downloaded from PubChem database) are docked against targetprotein (downloaded from PDB database) of SARS-CoV-2using the POAP pipeline. The target protein is the RDRp complex. They are screened according to their binding affinity values and the filtered phytochemicals are then subjected to various analyses including ADME properties (preADMET, swissADME), bioactivity score, and molecular properties (molinspiration), drug-likeness (preADMET), lipophilicity, water solubility, and pharmacokinetics (swissADME). The receptor-ligand interactions and the amino acid positions are obtained using Discovery Studio Visualiser. Molecular dynamic simulation studies are performed to reveal key receptor-drug interactions that must be formed to achieve tight drug binding and also to predict stability. Out of the 225, 10 phytochemicals showed the best scores and more probability of drug action. Compounds that showed promising drug action potential include oriciacridone, corilagin, cinchophyllamine, sophaline D, amentoflavone, cryptomisrine, ginkgetin, hypericin, pseudojervine, dieckol, hinokiflavone, robustaflavone, solamargine. The research herein provides new possibilities for in vitro and in vivo analyses of the proposed ligands to develop new drugs againstSARS-CoV-2.