MOLECULAR DOCKING STUDIES OF PHYTOCHEMICAL COMPOUNDS WITH VIRAL PROTEASES

Viruses are the major pathogenic agents that can cause variety of diseases in humans, animals and plants. Several deadly diseases like Hepatitis A, Hepatitis C, encephalitis, meningitis, and influenza are caused by viruses. Due to the constant and rapid emergence of viral pathogens, current recommended commercial drugs for above diseases are becoming resistant. In this view in present study forty three medicinal plants with numerous phytochemicals present in Dukes phytochemical database are subjected to PASS (Prediction of Activity Spectra for Substances) server for the prediction of their biological activity. Compounds with maximum probable activity for inhibiting specific viral targets are chosen and their drug likeliness is estimated based on Lipinski’s rule of five. The medicinal value of those compounds and its activity for inhibiting specific viral targets are analyzed from the PASS prediction results. Several interesting properties of Influenza virus, Arbovirus, Picornavirus, Flavivirus, and Herpes virus proteases with catalytic dyad and triad, active site, three dimensional structural features and their role in disease progression are review from the literature.  Further molecular docking studies has been carried out using the commercial software Schrödinger USA.