Table of Contents
Journal of Computational Medicine
Volume 2014, Article ID 765457, 9 pages
Research Article

2D-QSAR Study of Indolylpyrimidines Derivative as Antibacterial against Pseudomonas aeruginosa and Staphylococcus aureus: A Comparative Approach

Department of Pharmaceutical Chemistry, Sinhgad Institute of Pharmacy, Narhe, Pune 411041, India

Received 6 February 2014; Revised 26 April 2014; Accepted 26 April 2014; Published 5 June 2014

Academic Editor: Gabriela Mustata Wilson

Copyright © 2014 Prasanna A. Datar. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


A set of 15 indolylpyrimidine derivatives with their antibacterial activities in terms of minimum inhibitory concentration against the gram-negative bacteria Pseudomonas aeruginosa and gram-positive Staphylococcus aureus were selected for 2D quantitative structure activity relationship (QSAR) analysis. QSAR was performed using a combination of various descriptors such as steric, electronic and topological. Stepwise regression method was used to derive the most significant QSAR equation for predicting the inhibitory activity of this class of molecules. The best QSAR model was further validated by a leave one out technique as well as by the random trials. A high correlation between experimental and predicted inhibitory values was observed. A comparative picture of behavior of indolylpyrimidines against both of the microorganisms is discussed.