In-Silico Drug Designing of Novel Morpholino Based Physcion Drug Candidate and Investigation of Inhibition Effects on Covid-19 RNA Dependent - RNA Polymerase Non Structural Protein 12 (Nsp 12) with ADMET Study

Poojasri Sargunam Sribal Sridharan

10.26434/chemrxiv.12044847.v1

Research curated

Abstract

Recent explosion of highly fatal pandemic corona virus Covid-19 in human population. The Covid-19 is a positive sense single stranded enveloped virus which belongs to the Coronaviridae family required non-structural proteins 12 (nsp12), a RNA dependent-RNA polymerase as an important machinery for the viral genome replication and transcription processes. There are various RNA polymerase inhibitors are currently using in clinical activities to treat Covid-19 infections but their treating efficacy is not up to much impressive particularly in aged people. In this study, we docked Morpholino based physcion drug candidate against RNA polymerase target (PDB ID : 6NUR). We designed drug candidate using Chemsketch software and further it was proceeded to molecular docking using AutoDock Vina 4.0 software. UCSF Chimera software was used for visualization of 3-Dimensional structure of ligand - protein docked pose. Moreover the docked drug candidate was checked for ADMET properties. Hence, this study supports the emergence of developing an efficient new drugs to combat Covid-19 infections. From this computational study we identified the designed drug candidate have high potential of inhibition of virus RNA Dependent - RNA polymerase minimum binding energy of - 8.76. To identify the inhibition potential of designed ligand, we used Remdesivir resulted minimum binding energy of - 7.25 as a positive control. These findings supports emergency discovery of anti-viral drug candidate to combat Covid-19 infections all over the world.

Source: ChemRxiv

Related molecules

Name	Synonyms	Genes
RNA dependent RNA polymerase	RDR, viral RNA polymerase, RdRp, nsp12	rep, ORF1a-1b, RdRp