Abstract

APPLICATION OF MOLECULAR MODELLING AND QSAR (QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP) IN DRUG DESIGN

*Gayatri Kakad, S. G. Jawarkar and M. D. Game

ABSTRACT

Molecular modeling (MM) is computer based means of visualizing and investigating the structure and properties of molecules. MM technique have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. MM encompasses theoretical methods and Computational techniques to study the behavior and the properties of molecular system. Specifically, the techniques employed in the fields of computational chemistry, computational biology, nanotechnology, and material science vary in complexity, and theoretical Observation Depend on the system type and the system size being investigated. Now a days MM is one of the fastest growing fields in science. It may vary from building and visualizing simple molecules in three Dimensions (3D) to performing complex computer simulations on large proteins and nanostructures. MM helps to investigate, interpret and discovery of new phenomenon. Hence molecular modeling has become valuable and essential tools to medicinal chemists in the drug design process.

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