Ethanopharmacological Approach to Control the Replication of 2019-nCov in Host- An Insilico Study
DOI:
https://doi.org/10.37155/2972-449X-vol1(2)-72Keywords:
2019-nCoV, Target proteins, Docking, Dynamics, Ligand efficacyAbstract
2019- nCoV viral disease threatening every individual throughout the world. It is a highly challenging task to control the spread everywhere. There are certain antiviral drugs, steroids that are currently being prescribed to infected patients for faster recovery. But there is no proper cure today for this pandemic. In this present study, we have focused on controlling the replication and other possibilities of interaction of the 2019-nCoV virus inside the host cells. There are various herbs prescribed to us to improve our immunity and prepare our bodies to fight against this pathogen. In this study, herb compounds that are selected are Andrographolide (AP1), 14-deoxy-11,12-didehydroandrographolide(AP3), Ascorbic acid, Cinnamaldehyde, Curcumin, Diallyl sulfide, Eugenol. Gingerol, Kaempferol, Deacetylnimbin, Piperine, Quercetin, thymol, thymoquinone, Vasicine based on the literature survey. Selected ligands are most of them to treat respiratory tract infections and are also related to improving humoral immunity. Selected Ligand was allowed to dock against viral proteins which Crystal Structure of the SARS COV-2 Papain-like protease (Figure 1a) (PDB ID: 6wx4), RNA dependent RNA polymerase (Figure 1b) (PDB ID: 7c2k), Crystal structure of SARS COV-2 ORF7A encoded accessory protein (Figure 1c) (PDB ID: 6w37) Crystal structure of SARS COV-2 ADP-Ribose phosphatase NSP3 Proteins (PDB ID: 6w6y), PDB ID 6zsl Crystal structure of SARS COV-2 helicase NSP13 (PDB ID: 6ZSL), Crystal structure of NSP10-NSP16 Complex (PDB ID: 7bq7), PDB ID 6xdc Crystal structure of SARS COV-2 ORF3a Protein (PDB ID: 6xdc) to study their efficacy to control the replication and possible interactions in the human system using computational docking study. A Protein-Protein interaction study was also performed to study the efficacy of papain enzyme inhibitory efficacy of selected target proteins. Molecular dynamics studies were also performed to ensure the ligand efficacy for the selected target proteins.
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