title: In silico pharmacokinetic and molecular docking studies of small molecules derived from Indigofera aspalathoides Vahl targeting receptor tyrosine kinases.
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.
authors.affiliation: Department of Plant Biotechnology, School of Biotechnology, Madurai Kamaraj University, Madurai-625021, Tamil Nadu,India.
authors.forename: Sathish Kumar
authors.initials: SK
authors.lastname: Paramashivam
authors.affiliation: Department of Plant Biotechnology, School of Biotechnology, Madurai Kamaraj University, Madurai-625021, Tamil Nadu,India.
authors.forename: Kalaivani
authors.initials: K
authors.lastname: Elayaperumal
authors.affiliation: Department of Plant Biotechnology, School of Biotechnology, Madurai Kamaraj University, Madurai-625021, Tamil Nadu,India.
authors.forename: Boopala Bhagavan
authors.initials: BB
authors.lastname: Natarajan
authors.affiliation: Department of Plant Biotechnology, School of Biotechnology, Madurai Kamaraj University, Madurai-625021, Tamil Nadu,India.
authors.forename: Manjula Devi
authors.initials: MD
authors.lastname: Ramamoorthy
authors.affiliation: Department of Chemistry, Fatima College, Maryland, Madurai-625018.
authors.forename: Suganthana
authors.initials: S
authors.lastname: Balasubramanian
authors.affiliation: Department of Plant Biotechnology, School of Biotechnology, Madurai Kamaraj University, Madurai-625021, Tamil Nadu,India.
authors.forename: Kannan Narayanan
authors.initials: KN
authors.lastname: Dhiraviam
keywords: Angiogenesis; Autodock; Indigocarpan; Lipinski rules; PDGFRβ; VEGFR2
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