3D QSAR modeling of 4-nerolidylcatechol derivatives and virtual screening for identification of potent plasmodium inhibitor
The present study was aim to develop a three dimensional quantitative structure-activity relationships (3D QSAR) model based on the structure of 4-nerolidylcatechol (IC50=0.67 µM), a novel plant derived Plasmodium inhibitor and its derivatives for identification of efficient antimalarial lead. A sta...
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| Main Authors: | , , |
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| Format: | Book |
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Bangladesh Pharmacological Society,
2014-07-01T00:00:00Z.
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| Summary: | The present study was aim to develop a three dimensional quantitative structure-activity relationships (3D QSAR) model based on the structure of 4-nerolidylcatechol (IC50=0.67 µM), a novel plant derived Plasmodium inhibitor and its derivatives for identification of efficient antimalarial lead. A statisti-cally validated Partial Least-Squares (PLS) based Molecular Field Analysis (MFA) model was built up using the training set of eight 4-nerolidylcatechol derivatives and their diverse conformers. A statistically reliable model with good predictive power (cross-validated correlation coefficient q2=0.769) was obtained. Hence, the generated model was used to screen a library of 30,000 compounds of chembridge database (http://www.chembridge.com). Results of drug likeness prediction and ADMET study has suggested six compounds as potential antimalarial/plasmodial lead. |
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| Item Description: | 1991-0088 |