Anti-angiogenesis property by Quercetin compound targeting VEGFR2 elucidated in a computational approach
Author(s): Syed Hussain Basha, Prakash Bethapudi, Majji Rambabu, Firoz. A, N.V.S. Viswanadha murty M, Sreenivasa reddy E
Abstract: Quercetin is a naturally occurring flavonoid compound found in various species of vegetables and fruits. This compound have been widely demonstrated for having various medicinal properties including its capacity to inhibit enzymes that activate carcinogens, anti-viral, antioxidative activity as well as to modify signal transduction pathways by interacting with regulatory cell receptors etc., On the other hand, recent reports have evidenced significant anti-angiogenesis property of this compound on rat models targeting VEGFR2 regulated signalling pathways. In this scenario, we have carried out this present study to elucidate the underlying interactions responsible for this strong target specific inhibition at the molecular level using different computational approaches. Our docking, binding free energy along with molecular dynamic simulation studies revealed various interactions responsible for this target specific binding involving large negative binding energies. Quercetin compound demonstrated out ruling properties and interactions when compared the results with the VEGFR2 co-crystallized ligand AAZ. The present results would be of high value for further designing potent target specific anti-angiogenesis drug compounds.
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