Abstract

USE OF “COMPUTATIONAL APPROACHES” IN DRUG DISCOVERY AND ITS POTENTIAL

*Sampada D. Darade, Deepali D. Zoman, Sakshi P. Kedare, Yadnya M. Gite, Sarika V. Algat and Abhish B. Jadhav

ABSTRACT

A new drug's discovery and development is usually a lengthy and expensive procedure. Computer-Aided Drug Design methods have been increasingly popular in recent decades as a way to speed up the development of novel drug compounds. Computer-Aided Drug Design is the process of using computer techniques to discover, develop, and analyze medications and other biologically active substances. Various methodologies are known as very efficient and powerful techniques in the development of new drug molecules, as they speed up the initial stages of chemical development while guiding and speeding up drug discovery. In between these approaches, Structure-Based Drug Design (SBDD) and Ligand-Based Drug Design (LBDD) are known as very efficient and powerful techniques in the development of new drug molecules. SBDD approaches look at the three-dimensional structural information of macromolecular targets, such as proteins or RNA, to find key sites and linkages that are important for their biological functions. LBDD approaches focus on known antibiotic ligands as a target to create a Structure-Activity Relationship (SAR) between their physicochemical qualities and antibiotic actions, the knowledge that can be required to enhance existing medications or guide the design of novel compounds with improved activity.

Keywords: CADD, SBDD, LBDD, QSAR, Virtual Screening, Molecular Docking.