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

Angiogenesis is the formation of new blood vessels from preexisting vascular network that plays an important role in the tumorgrowth, 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 thiswork, molecular docking studies of three bioflavanoid such as indigocarpan, mucronulatol, indigocarpan diacetate and twoditerpenes namely erythroxydiol X and Y derived from Indigofera aspalathoides as PDGFRβ and VEGFR2 inhibitors were performedusing computational tools. The crystal structures of two target proteins were retrieved from PDB website. Among the fivecompounds investigated, indigocarpan exhibited potent binding energy ΔG = -7.04 kcal/mol with VEGFR2 and ΔG = -4.82 withPDGFRβ compared to commercially available anti-angiogenic drug sorafenib (positive control). Our results strongly suggested thatindigocarpan is a potent angiogenesis inhibitor as ascertained by its potential interaction with VEGFR2 and PDGFRβ. Thishypothesis provides a better insight to control metastasis by blocking angiogenesis.