NDLI: Field- and Gaussian-based 3D-QSAR studies on barbiturate analogs as MMP-9 inhibitors

Content Provider	SpringerLink
Author	Kalva, Sukesh Vid, D. Saleena, Lilly M.
Copyright Year	2013
Abstract	Matrix metalloproteinase-9 (MMP-9) is one of the important enzymes belongs to gelatinase family and involved in multiple cellular processes including proliferation, angiogenesis, and metastasis. Various studies show that N-substituted homopiperazine barbiturates are promising and also selective for the MMP-9 inhibition. In this study, we selected and reported 49 barbiturate derivatives as inhibitors of MMP-9 and performed structure-based 3D-QSAR studies to elucidate the important structural features responsible for binding affinity. Crystal structure of MMP-9 complexed with barbiturate available in PDB was selected and performed quantum-polarized ligand docking for the reported inhibitors. Receptor-based alignment obtained from the docked poses were used for field- and Gaussian-based 3D-QSAR study. The results of both field and Gaussian models gave the good predictive correlation coefficient (test set) q 2 of 0. 77 and 0.85, and the conventional correlation coefficient (training set) r 2 of 0.845 and 0.928, respectively. The results of 3D-QSAR and docking studies validate each other and provided insight into the structural requirements for MMP-9 inhibition. The outcomes of the contour maps for both steric and Gaussian models results indicate that steric and hydrophobic interactions are major contributing factor for the activity and these findings will be useful to design the new inhibitors against MMP-9.
Starting Page	5303
Ending Page	5313
Page Count	11
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	22
Issue Number	11
e-ISSN	15548120
Language	English
Publisher	Springer US
Publisher Date	2013-02-15
Publisher Place	New York
Access Restriction	Subscribed
Subject Keyword	Gelatinases N-Substituted homopiperazine barbiturate derivatives Quantum-polarized ligand docking 3D-QSAR Pharmacology/Toxicology Biochemistry Cell Biology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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