QSAR analysis of N-Alkyl imidazole analogues as antibacterial agents
1Molecular Modeling Study Group, CADD Laboratory, Department of Pharmacy, Shri G. S. Institute of Technology and Science, 23 Park Road, Indore-452 003, 1Delhi Institute of Pharmaceutical Sciences & Research, Pushp Vihar, New Delhi-110 017, 1Institute of Pharmacy, Nagaon, Dhule-424 005, India.
SG Kaskhedikar, Molecular Modeling Study Group, CADD Laboratory, Department of Pharmacy, Shri G. S. Institute of Technology and Science, Indore-452 003, India E-mail: [email protected]
A quantitative structure activity relationship study on a series of N-alkyl imidazole analogues was made using combination of various thermodynamic electronic and spatial descriptors. Several statistical expressions were developed using stepwise multiple liner regression analysis. The best quantitative structure activity relationship models were further validated by leave-one-out method of cross-validation. The study revealed that the electronic property, i.e., dipole moment contributed positively, and spatial descriptor (principal moment of inertia at Y axis) contributed negatively. The study suggested that substitution of group at R1 position on imidazole ring with hydrophobic nature and low bulkiness are favourable for the antibacterial activity in the concerned microbes. The quantitative structure activity relationship study provides important structural insights in designing of potent antibacterial agents.PDF