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Updated: Jul 11, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Quantitative structure-activity relationship studies for prediction of antimicrobial activity of synthesized
Balasubramanian Narasimhan1, Vikramjeet Judge, Rakesh Narang
1Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology, Hisar, Haryana 125001, India. naru2000us@yahoo.com
Abstract:
A new series of 2,4-hexadienoic acid derivatives (S(1)-S(42)) has been synthesized and evaluated as antimicrobial agents against Staphylococcus aureus, Bacillus subtilis, Escherichia coli, Candida albicans, and Aspergillus niger. Quantitative structure-activity relationship (QSAR) investigation using Hansch analysis was applied to find out correlation between antimicrobial activities with physicochemical properties of the synthesized compounds. Various physicochemical descriptors and experimentally determined minimum inhibitory concentration values for different microorganisms were used as independent and dependent variables, respectively. The QSAR revealed that topological parameters especially molecular connectivity indices (chi(2), (0)chi(v), (2)chi(v)) were found to have overall significant correlation with antimicrobial activity of 2,4-hexadienoic acid derivatives. The statistical results of training set, cross-validated r(2) and conventional r values gave reliability to the prediction of molecules with activity using QSAR models.
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