title: Molecular Docking and Interactions of Pueraria Tuberosa with Vascular Endothelial Growth Factor Receptors.
abstract: Pueraria tuberosa is known for its therapeutic potentials in cardiovascular disorders, but its effect in angiogenesis has not been studied so far. In this study, a computational approach has been applied to elucidate the role of the phytochemicals in inhibition of angiogenesis through modulation of vascular endothelial growth factor receptors: Vascular endothelial growth factor receptor-1 and vascular endothelial growth factor receptor-2, major factors responsible for angiogenesis. Metabolite structures retrieved from PubChem and KNApSAcK - 3D databases, were docked using AutoDock4.2 tool. Hydrogen bond and molecular docking, absorption, distribution, metabolism and excretion and toxicity predictions were carried out using UCSF Chimera, LigPlot(+) and PreADMET server, respectively. From the docking analysis, it was observed that puerarone and tuberostan had significant binding affinity for the intracellular kinase domain of vascular endothelial growth factor receptors-1 and vascular endothelial growth factor receptor-2 respectively. It is important to mention that both the phytochemicals shared similar interaction profile as that of standard inhibitors of vascular endothelial growth factor receptors. Also, both puerarone and tuberostan interacted with Lys861/Lys868 (adenosine 5'-triphosphate binding site of vascular endothelial growth factor receptors-1/vascular endothelial growth factor receptors-2), thus providing a clue that they may enforce their inhibitory effect by blocking the adenosine 5'-triphosphate binding domain of vascular endothelial growth factor receptors. Moreover, these molecules exhibited good drug-likeness, absorption, distribution, metabolism and excretion properties without any carcinogenic and toxic effects. The interaction pattern of the puerarone and tuberostan may provide a hint for a novel drug design for vascular endothelial growth factor tyrosine kinase receptors with better specificity to treat angiogenic disorders.
authors.affiliation: Department of Biotechnology and Medical Engineering, National Institute of Technology, Rourkela-769 008, India.
authors.forename: S
authors.initials: S
authors.lastname: Asthana
authors.affiliation: Department of Biotechnology and Medical Engineering, National Institute of Technology, Rourkela-769 008, India.
authors.forename: T
authors.initials: T
authors.lastname: Agarwal
authors.affiliation: Department of Biotechnology and Medical Engineering, National Institute of Technology, Rourkela-769 008, India.
authors.forename: S
authors.initials: S
authors.lastname: Singothu
authors.affiliation: Super Speciality Hospital, Rourkela-769 008, India.
authors.forename: A
authors.initials: A
authors.lastname: Samal
authors.affiliation: Department of Biotechnology and Medical Engineering, National Institute of Technology, Rourkela-769 008, India.
authors.forename: I
authors.initials: I
authors.lastname: Banerjee
authors.affiliation: Department of Biotechnology and Medical Engineering, National Institute of Technology, Rourkela-769 008, India.
authors.forename: K
authors.initials: K
authors.lastname: Pal
authors.affiliation: Department of Biotechnology and Medical Engineering, National Institute of Technology, Rourkela-769 008, India.
authors.forename: K
authors.initials: K
authors.lastname: Pramanik
authors.affiliation: Department of Biotechnology and Medical Engineering, National Institute of Technology, Rourkela-769 008, India.
authors.forename: S S
authors.initials: SS
authors.lastname: Ray
keywords: ADME and Tox; Angiogenesis; VEGFR1; VEGFR2; molecular docking; phytochemicals