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Articles

Vol. 2 No. 1 (2011): January – March 2011

Discovery of Novel Inhibitors Against Resistant Streptococcus pneumoniae MurF Enzyme using Phamracophore Modeling and QSAR Analysis

DOI
https://doi.org/10.37285/ijddd.2.1.7
Submitted
November 28, 2024
Published
2024-12-08

Abstract

Main aim of the current study was to discover novel inhibitors against Streptococcus pneumoniae MurF enzyme using analogue based drug design. Pharmacophore mapping and 3D-QSAR analysis was performed on some previously synthesized and evaluated sulfonamide derivatives which are known to be potent inhibitors of penicillin resistant Streptococcus pneumoniae MurF receptor. 3D-QSAR study based on the principle of alignment of pharmacophoric features was performed on the same set of inhibitors using the PHASE module of Schrodinger suite. A five point pharmacophore, ADHRR, with one hydrogen bond acceptor, one hydrogen bond donor, one hydrophobic group and two aromatic rings yielded a statistically significant 3D-QSAR model with 0.96 as R2 value for three PLS components and good predictive correlation coefficients of Q2 = 0.8084, F = 140.6 and Pearson-R = 0.9157 for the test set with nine compounds. Thus, indicating good predictive power of the pharmacophore based 3D-QSAR model.

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