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3D QSAR and docking study of gliptin derivatives as DPP-IV inhibitors.

Abstract：

:The article describes the development of a robust pharmacophore model and the investigation of structure activity relationship analysis of 46 xanthine derivatives reported for DPP-IV inhibition using PHASE module of Schrodinger software. The present works also encompasses molecular interaction of 46 xanthine ligand through maestro 8.5 software. The QSAR study comprises AHHR.7 pharmacophore hypothesis, which elaborates the three points, e.g. one hydrogen bond acceptor (A), two hydrophobic rings (H) and one aromatic ring (R). The discrete geometries as pharmacophoric feature were developed and the generated pharmacophore model was used to derive a predictive atom-based 3D QSAR model for the studied data set. The obtained 3D QSAR model has an excellent correlation coefficient value (r(2)= 0.9995) along with good statistical significance which is indicated by high Fisher ratio (F= 8537.4). The model also exhibits good predictive power confirmed by the high value of cross validated correlation coefficient (q(2) = 0.6919). The QSAR model suggests that hydrophobic character is crucial for the DPP-IV inhibitory activity exhibited by these compounds and inclusion of hydrophobic substituents will enhance the DPP-IV inhibition. In addition to the hydrophobic character, electron withdrawing groups positively contribute to the DPP-IV inhibition potency. The findings of the QSAR study provide a set of guidelines for designing compounds with better DPP-IV inhibitory potency.

journal_name

Comb Chem High Throughput Screen

journal_title

Combinatorial chemistry & high throughput screening

authors

Agrawal R,Jain P,Dikshit SN,Bahare RS

doi

10.2174/1386207311316040001

subject

Has Abstract

pub_date

2013-05-01 00:00:00

pages

249-73

issue

4

eissn

1386-2073

issn

1875-5402

pii

CCHTS-EPUB-20130109-1

journal_volume

16

pub_type

杂志文章

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