QSAR study on the hGPR119 Agonistic Activity of Triazolopyridines
Brij Kishore Sharma*, Raghuraj
Parihar
Department of Chemistry, Government College,
Bundi-323 001 (Rajasthan), India
ABSTRACT
The
hGPR119 agonistic activity of triazolopyridines has been analysed with
topological and molecular features with DRAGON software. Analysis of the
structural features in conjunction with the biological endpoints in
combinatorial protocol in multiple linear regression (CP-MLR) led to the
identification of 10 descriptors for modelling the activity. The study clearly
suggested the role of path/walk 5-Randic shape index (PW5), mean information
vertex degree equality (IVDE), Lovasz-Pelikan index (LP1), atomic properties
(mass, van der Waals volume and Sanderson electronegativities) in terms of
weighted 2D-autocorrelations (MATS4m, MATS2e, MATS4e and MATS5e) and modified Burden
eigenvalues (BELm7 and BEHv8) and total primary sp3 hybridized carbon atoms
(nCp) in a molecular structure to optimize the hGPR119 agonistic activities of
titled compounds. Applicability domain analysis revealed that the suggested model matches the high quality parameters with
good fitting power and the capability of assessing external data and all of the
compounds was within the applicability domain of the proposed model and were
evaluated correctly.
Keywords: QSAR; hGPR119
agonistic activity; Combinatorial protocol in multiple linear regression
(CP-MLR) analysis; Dragon descriptors; Triazolopyridine derivatives.