2D-QSAR Study of Indolylpyrimidines Derivative as Antibacterial against Pseudomonas aeruginosa and Staphylococcus aureus: A Comparative Approach. (5th June 2014)

• Record Type: Journal Article
• Authors: Datar, Prasanna A.
• Other Names: Mustata Wilson Gabriela Academic Editor.
• Is Part Of: Journal of computational medicine. Volume 2014(2014)
• Publication Date: 2014-06-05
• Subjects: Medical informatics -- Periodicals; Computational intelligence -- Periodicals; Computational intelligence; Medical informatics; Periodicals; Electronic journals; 610.285
• DOI: 10.1155/2014/765457
• Languages: English
• ISSNs: 2314-5080

Abstract

Abstract : 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.