ABSTRACT
In the absence of effective therapy till now millions of people are dying due to severe acute respiratory syndrome corona virus 2 (SARS-CoV-2). To combat with this highly pathogenic virus, potent and less toxic therapeutic drugs are needed. onstructural protein (NSP4) responsible for cytoplasmic rearrangements necessary for optimal SARS-CoV- 2 replication has been identified as one of the potential drug targets in the development of antiviral agents. To identify promising therapeutic compounds against the imminent danger of COVID-19, present study was designed to predict a 3D-model of NSP4 protein and recognize selective inhibitors, followed by molecular docking with reported antiviral photochemical compounds. Homology modeling was done by using deposited sequence of NSP4 in NCBI database. SWISS MODEL was used to identify best PDB template 3vcb with a sequence similarity of 61.36 percent. To validate 200 reported antiviral photochemical compounds were docked against developed3D-NSP4 model by using MoE software. Lowest binding energy candidates were chosen and screened for pharmacokinetics using the Admits server. NSP4 3D homology model showed potential binding interactions with all reported drugs. However, seven inhibitors were discovered with strongest binding energies ranging from - 9.4838 to -15.7308 Kcal/Mol. In conclusion, this study presents a 3D model of NSP4 and helps understanding the molecular interactions at atomic level. Hence, this model could be suggested as an antiviral target for the development of novel anti-viral agents against COVID-19.