European Journal of Bioinformatics, VOL. 1:7-13, 2013
TRITERPENE ACID (3Β-HYDROXYURS-12-EN-28-OIC ACID) AGAINST HUMAN LUNG CANCER A-
549 CELLS- MULTIPLE LINEAR REGRESSION BASED QSAR MODELING
Department of Pharmaceutical Chemistry, S. D. College of Pharmacy and Vocational Studies,
Muzaffarnagar 251001, India
Here ursolic acidanalogues have been used to correlate the cytotoxic activity with the Eccentric Connectivity index (ECI), Fragment Complexity (FC) and McGowan Volumes (MG) for studying the Quantitative Structure Activity Relationship (QSAR). Correlation may be an adequate predictive model which can help to provide guidance in designing and subsequently yielding greatly specific compounds that may have reduced side effects and improved pharmacological activities. I have used Multiple Linear Regression (MLR), one of the best methods for developing the QSAR model. Results from this QSAR study have suggested that ECI, FC and MG are the important descriptors for cytotoxic activities of ursolic acid analogues against A-549 cells. For the validation of the developed QSAR model, statistical analysis such as data point-descriptor ratio, fraction of variance, cross validation test, standard deviation, quality factor and Fischer’s test have been performed and all the tests validated this QSAR model.
Keywords: Ursolic acid; QSAR, Eccentric connectivity index; Fragment complexity; McGowan Volume, Multiple Linear Regression