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Title

In silico pharmacokinetic and molecular docking studies of small molecules derived from Indigofera aspalathoides Vahl targeting receptor tyrosine kinases

 

Authors

Sathish Kumar Paramashivam1, Kalaivani Elayaperumal1, Boopala bhagavan Natarajan1, Manjula devi Ramamoorthy1, Suganthana Balasubramanian2 & Kannan Narayanan Dhiraviam1*

 

Affiliation

1Department of Plant Biotechnology, School of Biotechnology, Madurai Kamaraj University, Madurai–625021, Tamil Nadu, India; 2Department of Chemistry, Fatima College, Maryland, Madurai-625018

 

Email

kannan.biotech@mkuniversity.org; *Corresponding author

 

Article Type

Hypothesis

 

Date

Received December 15, 2014; Accepted January 26, 2015; Published February 28, 2015

 

Abstract

Angiogenesis is the formation of new blood vessels from preexisting vascular network that plays an important role in the tumor growth, invasion and metastasis. Anti-angiogenesis targeting tyrosine kinases such as vascular endothelial growth factor receptor 2 (VEGFR2) and platelet derived growth factor receptor β (PDGFRβ) constitutes a successful target for the treatment of cancer. In this work, molecular docking studies of three bioflavanoid such as indigocarpan, mucronulatol, indigocarpan diacetate and two diterpenes namely erythroxydiol X and Y derived from Indigofera aspalathoides as PDGFRβ and VEGFR2 inhibitors were performed using computational tools. The crystal structures of two target proteins were retrieved from PDB website. Among the five compounds investigated, indigocarpan exhibited potent binding energy ΔG = -7.04 kcal/mol with VEGFR2 and ΔG = -4.82 with PDGFRβ compared to commercially available anti-angiogenic drug sorafenib (positive control). Our results strongly suggested that indigocarpan is a potent angiogenesis inhibitor as ascertained by its potential interaction with VEGFR2 and PDGFRβ. This hypothesis provides a better insight to control metastasis by blocking angiogenesis.

 

Keywords

VEGFR2, PDGFRβ, Angiogenesis, Lipinski rules, Autodock, Indigocarpan

 

Citation

Paramashivam et al.   Bioinformation 11(2): 073-084(2015)
 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.