International Journal of Chemical Studies
Vol. 4, Issue 4 (2016)
3-D QSAR modeling of benzoxazole benzenesulfonamides substituted derivatives and feature based inhibitor identification as antidiabetic agent
Author(s): Jagbir Singh, Rani Mansuri, Ganesh Chandra Sahoo and Mahesh Kumar
Abstract: Since fructose-1,6- bisphosphatase regulates the gluconeogenesis pathway and it is a rate limiting enzyme, makes itcrucial enzyme of gluconeogenetic pathway and a important drug target. Since the compounds used for study were already synthesized as anti-diabetics by Chunqiu et al. So the 3-D QSAR model of benzoxazole benzenesulfonamide derivatives was developed and analyzed using PHASE3.4 (Schrodinger9.0). A statistically valid and reliable 3-D QSAR (AAADRR.27) model with R2= 0.9686 and validation with correlation coefficients (q2 = 0.72) was built, that indicate good statistical predictive ability. Effect of hydrophobic/nonpolar, withdrawing/ H-bond acceptor, H-bond donor groups of the compounds were correlated with the activity. 3-D QSAR model was used for virtual screening. Five compounds (CoCoCo.ID 456,043, 419,095, 456,554, 445,527, 406,692) showed better docking score than most potent analog41 of benzoxazole benzenesulfonamide. Therefore these compounds can also be used as lead for lead modification and optimization for antidiabetic drug discovery and development.
Pages: 24-32 | 1834 Views 52 Downloads
How to cite this article:
Jagbir Singh, Rani Mansuri, Ganesh Chandra Sahoo, Mahesh Kumar. 3-D QSAR modeling of benzoxazole benzenesulfonamides substituted derivatives and feature based inhibitor identification as antidiabetic agent. Int J Chem Stud 2016;4(4):24-32.