QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) STUDIES OF SUBSTITUTED BENZIMIDAZOLE ANALOGUES WITH POTENT ANTIBACTERIAL ACTIVITY
AbstractComputational chemistry is a robust and economical tool for designing and developing potent therapeutic molecules. Benzimidazole and its analogues are compounds with a unique pharmacophore that derives its application as broad-spectrum antimicrobial agents. A quantitative structure-activity relationship (QSAR) study was performed using a data set of 28 benzimidazole analogues with antimicrobial activity. Descriptors were generated using various free software’s such as PaDEL-Descriptor, SwissADME and OCHEM (Online chemical modelling environment). The statistical analysis was performed using the Stats. Blue software by multiple linear regression (MLR) method for determining the relationship between dependant variable and various independent variables. The best QSAR model had an r2 value of 0.6773, and the predictive r2 value for external validation was 0.7150. The results show that a positive correlation is established between the descriptors, TPSA (Topological polar surface area), H-bond acceptors, iLOGP (Implicit LOGP), GGI4 (Galvez topological charge indices of order 4), thereby achieving the most accurate outputs.
Article Information
16
2358-2366
3648 KB
514
English
IJPSR
Shambhavi Parab, Chandani Muleva, Jinal Shah, Bhairavi Murkute and Madhura Vaidya *
Department of Pharmaceutical Chemistry, MET Institute of Pharmacy, Bhujbal Knowledge City, Bandra Reclamation, Bandra West, Mumbai, Maharashtra, India.
madhurav_iop@met.edu
31 August 2021
03 November 2021
17 November 2021
10.13040/IJPSR.0975-8232.13(6).2358-66
01 June 2022
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