3D QSAR modeling of 4-nerolidylcatechol derivatives and virtual screening for identification of potent plasmodium inhibitor

  • Dhrubajyoti Gogoi Research Associate, DBT-BIF, Center Studies in Biotech., Dibrugarh University, Dbr-786004, Assam, India
  • Prafulla Dutta Deputy Director and Scientist , Malariology Section, Regional Medical Research center, ICMR, Dibrugarh, Assam, India
  • R. N. S. Yadav Director In Charge, Center for Studies in Biotechnology, Professor of Life Sciences, Coordinator of Bioinformatics Center, Dibrugarh University, Dibrugarh, Assam
Keywords: 3D QSAR modelling, 4-Nerolidylcatechol, Plasmodium inhibitor, Virtual screening

Abstract

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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Published
2014-07-26
How to Cite
Gogoi, D., P. Dutta, and R. N. S. Yadav. “3D QSAR Modeling of 4-Nerolidylcatechol Derivatives and Virtual Screening for Identification of Potent Plasmodium Inhibitor”. Bangladesh Journal of Pharmacology, Vol. 9, no. 3, July 2014, pp. 317-21, doi:10.3329/bjp.v9i3.18897.
Section
Research Articles