VIRTUAL SCREENING, PHARMACOPHORE MODELING, AND QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDIES ON HISTAMINE 4 RECEPTOR


Shobana Sugumar

Abstract


 

 Objective: To find out novel inhibitors for histamine 4 receptor (H4R), the target for various allergic and inflammatory pathophysiological conditions.

Methods: Homology modeling of H4R was performed using easy modeler and validated using structure analysis and verification server, and with the modeled structure, virtual screening, pharmacophore modeling, and quantitative structure activity relationship (QSAR) studies were performed using the Schrodinger 9.3 software.

Results: Among all the synthetic and natural ligands, hesperidin, vitexin, and diosmin were found to have the highest dock score, and with that, a five-point pharmacophore model was developed consisting of two hydrogen bond acceptor and three ring atoms, and the pharmacophore hypothesis yielded a statistically significant three-dimensional QSAR (3D-QSAR) model with a correlation coefficient of r2=0.8962 as well as good predictive power.

Conclusion: The pharmacophore-based 3D-QSAR model generated from natural antihistamines can provide intricate structural knowledge about a new class of anti-allergic and anti-inflammatory drug research.


Keywords


Histamine 4 receptor, Homology modeling, Docking, Pharmacophore modeling, Three-dimensional quantitative structure activity relationship.

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About this article

Title

VIRTUAL SCREENING, PHARMACOPHORE MODELING, AND QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDIES ON HISTAMINE 4 RECEPTOR

Topics

Medicinal chemistry, Bioinformatics

Keywords

Histamine 4 receptor, Homology modeling, Docking, Pharmacophore modeling, Three-dimensional quantitative structure activity relationship.

DOI

10.22159/ajpcr.2017.v10i12.19991

Date

01-12-2017

Additional Links

Manuscript Submission

Journal

Asian Journal of Pharmaceutical and Clinical Research
Vol 10 Issue 12 December 2017 Page: 150-154

Print ISSN

0974-2441

Online ISSN

2455-3891

Statistics

13 Views | 32 Downloads

Authors & Affiliations

Shobana Sugumar
Department of Genetic Engineering, School of Bioengineering, SRM University, Kattankulathur, Kanchipuram - 603 203, Tamil Nadu, India.
India


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