Pharmacoinformatics and Antiangiogenic Activity of Morinda tinctoria Phytochemicals by Targeting Vascular Endothelial Growth Factor Receptor-2.

In cancer progression, angiogenesis plays a crucial role in the formation of newer blood vessels. Vascular endothelial growth factor (VEGF) is an important factor which stimulates angiogenesis. By blocking VEGF signaling, the antiangiogenic potential can be accomplished. In this study, the potential can be achieved by the phytochemicals using Morinda tinctoria Roxb. belongs to the family Rubiaceae. The structures of the phytochemicals were downloaded from PubChem database and they were screened in silico for their physicochemical properties, pharmacokinetics parameters, drug likeness and toxicity profiles using various online tools and databases including Swiss ADME, pkCSM and ProTox II. All the phytochemicals were virtually screened against VEGFR-2 Tyrosine Kinase domain targets namely 3VHE, 4GA8 and 6GQQ) using iGEMDOCK. Molecular docking with VEGFR-2 target was performed by using AutoDock 4.2 software and the docking results were visualized using Biovia Discovery Studio version 16.1.0. Binding score and interaction profile were compared with the standard anti-angiogenic drugs Gefitinib and Pazopanib. The results revealed that Kaempferol-3-O-rutinoside, Ursolic acid, Acacetin-7-O-glucopyranoside and ß-sitosterol showed greater binding energy and good interaction profile. In conclusion, these compounds may be taken as lead molecules to identify new chemical entities for cancer therapy. [ABSTRACT FROM AUTHOR]