![](/images/graphics-bg.png)
Pharmacophore Modeling and Molecular Docking Studies on Pinus roxburghii as a Target for Diabetes Mellitus
Joint Authors
Kaushik, Pawan
Rana, A. C.
Kaushik, Dhirender
Lal Khokra, Sukhbir
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-07-10
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Natural & Life Sciences (Multidisciplinary)
Biology
Abstract EN
The present study attempts to establish a relationship between ethnopharmacological claims and bioactive constituents present in Pinus roxburghii against all possible targets for diabetes through molecular docking and to develop a pharmacophore model for the active target.
The process of molecular docking involves study of different bonding modes of one ligand with active cavities of target receptors protein tyrosine phosphatase 1-beta (PTP-1β), dipeptidyl peptidase-IV (DPP-IV), aldose reductase (AR), and insulin receptor (IR) with help of docking software Molegro virtual docker (MVD).
From the results of docking score values on different receptors for antidiabetic activity, it is observed that constituents, namely, secoisoresinol, pinoresinol, and cedeodarin, showed the best docking results on almost all the receptors, while the most significant results were observed on AR.
Then, LigandScout was applied to develop a pharmacophore model for active target.
LigandScout revealed that 2 hydrogen bond donors pointing towards Tyr 48 and His 110 are a major requirement of the pharmacophore generated.
In our molecular docking studies, the active constituent, secoisoresinol, has also shown hydrogen bonding with His 110 residue which is a part of the pharmacophore.
The docking results have given better insights into the development of better aldose reductase inhibitor so as to treat diabetes related secondary complications.
American Psychological Association (APA)
Kaushik, Pawan& Lal Khokra, Sukhbir& Rana, A. C.& Kaushik, Dhirender. 2014. Pharmacophore Modeling and Molecular Docking Studies on Pinus roxburghii as a Target for Diabetes Mellitus. Advances in Bioinformatics،Vol. 2014, no. 2014, pp.1-8.
https://search.emarefa.net/detail/BIM-506718
Modern Language Association (MLA)
Kaushik, Pawan…[et al.]. Pharmacophore Modeling and Molecular Docking Studies on Pinus roxburghii as a Target for Diabetes Mellitus. Advances in Bioinformatics No. 2014 (2014), pp.1-8.
https://search.emarefa.net/detail/BIM-506718
American Medical Association (AMA)
Kaushik, Pawan& Lal Khokra, Sukhbir& Rana, A. C.& Kaushik, Dhirender. Pharmacophore Modeling and Molecular Docking Studies on Pinus roxburghii as a Target for Diabetes Mellitus. Advances in Bioinformatics. 2014. Vol. 2014, no. 2014, pp.1-8.
https://search.emarefa.net/detail/BIM-506718
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-506718