NDLI: Structural characterization of human CRTh2: a combined homology modeling, molecular docking and 3D-QSAR-based in silico approach

Content Provider	Springer Nature Link
Author	Babu, Sathya Nagarajan, Santhosh Kumar Lee, Sung Haeng Madhavan, Thirumurthy
Copyright Year	2016
Abstract	Chemoattractant receptor-homologous molecule expressed on Th2 cells (CRTh2) is an important therapeutic target for the treatment of asthma, chronic obstructive pulmonary disease, allergic rhinitis and atopic dermatitis. In this study, we report the binding site analysis of CRTh2 through molecular docking and quantitative structure–activity relationship (QSAR) studies to explore the interaction of 2-(2-(benzylthio)-1H-benzo[d]imidazol-1-yl) acetic acid derivatives. Various comparative models were generated using the available crystal structure of human delta opioid receptor (4N6H) as the template, and benzylthio acetic acid derivatives were docked into the predicted binding site region of human CRTh2 receptor. Surflex docking studies enabled us to identify that K5.43, Y4.60, N185, Y6.51, Q5.36, E6.58, T7.38 and H6.52 residues were the most crucial amino acids interacting with the ligand. In addition to docking, atom-by-atom matching and structure-based 3D-QSAR method CoMFA was performed. Based on better q 2 and r 2 pred values, the best predictions were obtained for the ligand-based (q 2 = 0.552, r 2 pred = 0.636) and for receptor-based (q 2 = 0.507, r 2 pred = 0.541) QSAR model, whose robustness and predictability were verified by external test set validation. The results correlate well with the previously reported mouse model, and our study serves as a guide for mutational studies of human CRTh2 and further experimental investigations on the synthesis of new CRTh2 antagonist.
Starting Page	653
Ending Page	671
Page Count	19
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	25
Issue Number	4
e-ISSN	15548120
Language	English
Publisher	Springer US
Publisher Date	2016-02-09
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	CRTh2 Homology modeling Molecular docking QSAR CoMFA Pharmacology/Toxicology Biochemistry Cell Biology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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