Theoretical studies on reaction dynamics of some bioactive compounds and nanocomposites

Abstract

Bio-active compounds are mainly naturally occurring materials and are generated in newlinedifferent living organisms. In this thesis, the focus is on some bio-active compounds with newlinedifferent activity. Nanomaterials with effect on biological systems are also considered here. newlineThere is much experimental evidence of activity of various compounds on different biological newlinemacromolecules. Molecular docking followed by molecular dynamics (MD) simulation is one newlineof the cost and time saving theoretical methods for finding out a potential drug against a newlinebiological system. Molecular docking is a widely accepted computer aided drug designing newlinetechnique for the discovery of a potential drug. There are two available docking techniques newlineviz. (i) structure based and (ii) ligand based. Once suitable docked structure is obtained, it can newlinebe subjected to MD simulation. The various types of interactions present in a macromolecular newlinesystem before and after interaction with a ligand/drug molecule are analysed by reaction or newlinemolecular dynamics study. MD simulation is a method where the interaction between drug newlineand macromolecule is followed for some time. newline