Development of new drug candidate for the inhibition of Nipah virus phosphoprotein by Quercetin Derivatives through in silico drug design approaches

摘要: The Nipah virus (NiV) is a pathogenic infection that can cause a pandemic, hence presenting a substantial risk to both human and animal communities. Despite its virulence, there are currently no available drugs or vaccines for NiV. To fight against this challenge, we applied a multi-step in silico drug design strategy, including PASS prediction, ligand optimization, molecular docking, Absorption, distribution, metabolism and excretion (ADMET) analysis, molecular docking and dynamics simulations, frontier molecular orbitals calculations, Dynamic cross-correlation matrix (DCCM), and principal component analysis (PCA). To find out the potential drug candidate against NiV target protein, more than 100 derivatives were taken from the PubChem database., After that, the Pa (probability "to be active"), and Pi (probability "to be inactive") calculation was conducted. Based on the maximum probability "to be active score …