Abstract

SHORT COMMUNICATION: ESTIMATION AND QUANTITATIVE PREDICTION OF PARTITION COEFFICIENT OF SOME BENZOGLYCOLAMIDE ESTERS

Ansari Afaque Raza Mehboob*, Mourya Vishnukant, Gosavi Jairam Pramod, Mulla Saddamhusen Jahangir

Abstract

major goal of Quantitative Structure Property Relationship (QSPR) studies is to find a mathematical relationship between the activity and property under investigation e.g. solubility, LogP, pKa, molar refraction, dipole moment etc. which are related to the structure of the molecule. In the present communication an attempt was made to apply the concept of QSPR in determining and correlating one of the physicochemical properties of some drug molecules belonging to Benzoyloxyacetamide esters with that of in-silico methods. The descriptor of partition coefficient i.e. LogP of eight compounds was experimentally determined and the correlation of LogP values was done with the values obtained from software programs. LogP values obtained from Hyperchem 5.0® were found to correlate the best with experimental values.

Keywords: QSPR, partition coefficient, Benzoyloxyacetamide, Computer-aided drug design, Molecular modeling.