In-Silico Analysis of VP4 Protein Causing Pathogenesis in Rotavirus and Its Interaction Studies

This study focuses on proving the importance of In-Silico drug discovery in treating diseases that do not have a dependable and viable treatment. A disease of concern is Rotavirus; this spherical virus is responsible for causing diarrhoea like infection in infants. But it is not limited to infants and can occur in adults too. An intensive literature review provided evidence of how the currently available vaccines fail to protect a whole section of the population against this death-causing disease. The current study explores a protein targeted by a ligand that could be potentially developed as a drug. The protein considered is VP4 which is involved in the pathogenesis of the rotavirus. The ligand considered is 2-{[2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl) ethyl] amino}-4(3H)-quinazolinone with a chemical formula C21H22N4O and molecular weight 346.3 Da. The protein’s physiochemical and stereochemical analysis was conducted, followed by the ligand-protein interaction studies, molecular docking, ADMET studies and MD simulation. The docking results show that the above-mentioned molecule has the least binding affinity value. ADMET studies showed the possibility of the ligand being utilized as an oral drug. On the other hand, MD simulation showed the RMSD value, which reflected the stability of ligand-protein interaction. To conclude, this ligand can be employed to create an anti-rotavirus medication and, in the future, a treatment.