journal of biomedical informatics
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Predicting Anti HIV Activity of Quinolone Carboxylic Acids-Computation Approach Using Topological Indices

Author(s): J. Senbagamalar, J. Baskar Babujee

Background: Quantitative structure–activity relationships (QSAR) are a major factor in contemporary drug designing. Thus, it is quite clear that a large number of users of QSAR are located in industrial research units.

Objectives: A Topological Index is a numeric quantity that is mathematically derived in a direct and uambiguous manner from the structural graph of a molecule. In structure-activity relationship studies, molecular topology quantifies chemical structure into characteristic numerical descriptors. All structural formulas of chemical compounds are molecular graphs where vertices represent the set of atoms and edges represent chemical bonds. The construction and investigation of topological indices that could be used to describe molecular structures is one of the important directions of mathematical chemistry Topological descriptors developed for predicting physicochemical properties and biological activities of chemical substances can be used for drug design.

Matherials and Methods: A number of successful QSAR studies were made based on the Wiener index, Terminal Wiener Index and Platt Number. These indices are derived from matrices, like distance matrix and adjacency matrix which represents a molecular graph. Zagreb Index is based on degree connectivity indices.

Results and Conclusion: In this paper we analyze, Quantitative structure activity relationship studies were performed on anti- HIV activity of Quinolone carboxylic acid for Wiener Index, Terminal Wiener Index, Platt Number and Zagreb Index