ROLE OF SOLVENT ACCESSIBLE SURFACE AREA (ASA+) AND BALABEN 3D INDEX (J3D) IN BINDING AFFINITY OF TIBO DERIVATIVESAbstract
In present QSAR study of TIBO derivatives, aim of the author is to analysis some different 3D parameter in order to get best QSAR model, which enhance the binding affinity of TIBO derivatives. Solvent accessible surface area (3D) of all atoms with positive partial charge (strictly greater than 0) and Balaben 3D index plays vital role in this concern. This study focuses on some important and different 3D parameter in place of other conventional 3D parameter. The greater value of multiple R (= 0.9421) and lower value of Standard error (Se= 0.4981) shows that the find mathematical model is best fit and give the structural requirements of TIBO derivatives in particular sets of compounds to enhance the binding affinity of the drug.
Lokendra Kumar Ojha*, Ajay M. Chaturvedi and Arpan Bhardwaj
Department of Chemistry, Government Madhav Science PG College, Ujjain, Madhya Pradesh, India
11 August, 2011
15 September, 2011
15 November, 2011
01 December, 2011