Statistical Study of Melting Point for Cephalosporin Derivatives

Abstract

Computational chemistry has been proving helpful in research and development. There are many methods which are employed in computational chemistry. QSAR/QSPR is one of the best tools out of them. QSPR follows vast number of statistical methods for developing model. Present paper emphasizes on use of Microsoft Excel software for developing statistical model for melting point of series of compounds belonging to class of cephalosporin antibiotic compounds. For development of statistical model or regression equation step wise, multiple regressions through forward selection were followed. As non-dependent variable/structural representative various topological, quantum mechanical, geometrical indices were calculated through suitable software and employed. For calculation of indices the 2D and 3D structures of molecules were prepared by Chemsketch software. Developed regression equation can be used to modify any one molecule of selected series or molecule belonging to cephalosporin class of molecule to gain required value of melting point. However, during modification of particular molecule a different MLR equation/model was derived (in terms of LD50) and hence considered for controlling or minimizing toxicity

Keywords: QSPR, melting point, Microsoft excel, Pearson’s correlation, 3D-MoRSE, Weiner
index, sum of Keir-hall topological state