Abstract

COMPUTER AIDED DRUGS DESIGN: BASED ON 2D-QSAR AND 3D-QSAR

Shahrukh Khan*, Piyush Yadav, Manoj Kumar Yadav and Priyanshu Mishra

ABSTRACT

The use of a computer-based approach will aid in the identification of leads and theoretically remove chemical synthesis and sampling of several unrelated substances, saving time and money. A 2D-QSAR analysis with three descriptors of binding affinity to human cytosol receptor was performed. In numerical drug design, the quantitative structure-activity relationship (QSAR) is an effective chemometric instrument. It is a popular LBDD procedure. QSAR research relates molecular characteristics and/or physicochemical properties of structurally identical molecules to their biological behaviour. This paper summarises analyse the calculation of 2D-QSAR and 3D-QSAR such as simulated sampling, and QSAR approaches, and their uses in the drug discovery and development programme. Such scientifically complete experiences by undergraduates, made possible by the efficiency of the 3D QSAR methodology, provide exposure to computational tools in the same spirit as traditional laboratory exercises. With the obsolescence of the classic Comparative Molecular Field Analysis Sybyl host, the 3dqsar web portal offers one of the few available means of performing this well-established 3D QSAR method.

Keywords: CADD – Introduction, History of QSAR, Types CADD, Quantitative structure-activity relationship, 2D-QSAR, Methods of 2D-QSAR, 3D-QSAR, Methods of 3D-QSAR, Molecular Descriptor.