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Computer Aided Prespective for Selection of Medicinal Plants Against Viruses
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1  Department of Pharmaceutical Sciences and Technology, Birla Institute of Technology, Mesra, Ranchi, Jharkhand (835215), INDIA

Abstract: Discovery of drugs against viruses is always an attractive area of research. Plants are important natural source for discovery of drugs against viruses. Here in this article we targeted at two points. First the selection of a particular plant against viruses can be done more rationally by using the latest computer techniques i.e. docking studies of the known phytochemicals on various viral protein targets. Second with help of literature search and docking studies we identified some important natural compounds that can be used as natural leads. For this, we selected important phytoconstituents from 20 plants for docking studies using Maestro (Glide) and Lead IT (FlexX). Later those phytochemicals which got good docking scores were further docked in Autodock 4.2 in order to find out the estimated inhibition constant. Flavonoids, curcumin and other compounds gave good docking scores and better inhibition constant. These compounds can be used as natural leads and analogues and derivatives can be synthesized to get effective antiviral agents. In addition this approach gives a way to avoid random selection of plant for a particular activity, in order to save time, chemicals and effort of the medicinal chemist.
Keywords: Viruses; docking; phytochemicals; Maestro; Lead IT; autodock