European Journal of Bioinformatics, VOL. 1: 1-7, 2013
The objective of the work was to develop a Quantitative Structure Activity Relationship (QSAR) model for understanding the effect of eccentric connective index, fragment complexity and topological polar surface area on the inhibitive activity of cephalosporins. For developing the model, Multiple Linear Regression (MLR) has been employed as a effective and efficient method and this model has been validated with statistical analysis such as fraction of variance, cross validation test, quality factor, fischers test, standard deviation, internal validation test (Y- randomization test), external validation test. A regression based QSAR model has been developed with cross validation test q2 = 0.9013 and fraction of variance r2 = 0.9014, i.e. >90% predictive efficiency and all the statistical tests have validated this model. The developed QSAR model reveals that the cephalosporin derivatives must have more eccentric connectivity index as well as topological polar surface area for enhanced transpeptidase inhibitory action at R1 and R2 substituents. A negative coefficient of fragment complexity containing R1 and R2 substituents decreases the activity of cephalosporin derivatives towards its inhibitory action of transpeptidase.
Keywords: Cephalosporin analogues; Eccentric Connectivity index; Fragment Complexity; Topological Polar Surface Area