QSAR/QSPR: Designing of derivatives of α- aryl propanoic acid (NSAID) followed by selection of a good synthetic route through mathematical modeling

G. M. Nazeruddin*, S. B. Surya

Abstract

There are number of software such as WinMopac /Hyper chem. /Dragon etc. available commercially through which not only various derivatives of α- aryl propanoic acid can be designed but also various physical properties and number of molecular descriptor can be calculated, after comparing their physical properties and descriptors with lead compound Ibuprofen, the unknown compounds I & II are selected. A good synthetic rout can be predicted through mathematical modeling using particularly Hendrickson equation W=ShiXli, Where W=Sum of Weight, hi- is number of skeletal carbons in each piece and X is reciprocal of the average yield for each step. With the help of this hypothesis, not only the activity of Non Steroidal Anti-Inflammatory Drugs (NASID) can be predicted especially for the new compounds but through mathematical modeling a good synthetic route can also be suggested.