Pharmacophore-based 3D-QSAR study of fungal chitin synthase inhibitors |
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Authors: | Ravindra Rohidas Patil Sanjaykumar B Bari |
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Institution: | 1. R. C. Patel Institute of Pharmaceutical Education and Research, Dhule District, Shirpur, 425405, Maharashtra, India 2. H. R. Patel Institute of Pharmaceutical Education and Research, Dhule District, Shirpur, 425405, Maharashtra, India
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Abstract: | To design new compounds with enhanced activity against the fungal chitin synthase enzyme, 3D-pharmacophore models were generated and QSAR study was carried out on 44 novel homoallylamines and related compounds, nikkomycin, maleimide, chalcones, and quinolin-2-one derivatives. A three-point pharmacophore with two hydrophobic (H) and one aromatic ring (R) as pharmacophore features was developed by PHASE module of Schrodinger molecular modeling suite. The pharmacophore hypothesis yielded a statistically significant 3D-QSAR model, with a correlation coefficient of R 2 of 0.84 for training set compounds. The model generated showed excellent predictive power, with a correlation coefficient of Q 2 of 0.63 and Pearson-R value of 0.82 for a randomly chosen test set of nine compounds. The 3D-QSAR model explains the structure–activity relationship of these compounds which may help in the design and development of novel fungal chitin synthase inhibitors. |
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