Virtual screening, docking and molecular dynamics simulation of selected phytochemical compounds bound to receptor tyrosine kinases: A correlative anti angiogenic study

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Title	Virtual screening, docking and molecular dynamics simulation of selected phytochemical compounds bound to receptor tyrosine kinases: A correlative anti angiogenic study
Authors	Garima Saxena^1,2, Salman Akhtar^1,2,4*, Neha Sharma^1,2, Mala Sharma^2,3, M Haris Siddiqui^1,2 & M Kalim A Khan^1,2
Affiliation	¹Department of Bioengineering, Integral University, Lucknow, India; ²Advanced Centre of Bioengineering and Bioinformatics, Integral Information and Research Centre, Integral University, Lucknow, India; ³Department of Biosciences, Integral University, Lucknow, India; ⁴Novel Global Community Educational Foundation7, Peterlee Place, Hebersham, NSW 2770, Australia
Email	Dr. Salman Akhtar - Phone : +91-9044018210; E-mail: salmanakhtar18@gmail.com; *Corresponding Author
Article Type	Research Article
Date	Received September 9, 2019; Revised September 16, 2019; Accepted September 19, 2019; Published September 30, 2019
Abstract	Screening of phytochemicals for their anti angiogenic potential has been a growing area of research in the current decade. The following study proposes virtual screening, drug likeliness and ADME filtering of specific phytochemical based compounds retrieved from 'TIP - A Database of Taiwan Indigenous Plants'. The study further subjects the filtered phytochemicals for their molecular docking analysis and molecular dynamics simulation studies against the prominent receptor tyrosine kinases EGFR, VEGFR-1 & VEGFR-2 involved in angiogenesis phenomenon. Among the various in silico analysis done and precise interpretations, the current study finally proposes 1-Hydroxycryprochine as one of the most potent lead in combating angiogenic phenomenon and thus cancer. The following study involves all such important use of in silico platforms, tools and analysis protocols which are expected to reproduce commendable results in wet lab studies. The proposed compound 1-hydroxycryprochine tends to justify its anti angogenic potential in all interactional and stability studies.
Keywords	Phytochemical; angiogenesis; anticancer; 1- Hydroxycryprochine; TIP database; molecular docking; molecular dynamics
Citation	Saxena et al. Bioinformation 15(9): 613-620 (2019)
Edited by	P Kangueane
ISSN	0973-2063
Publisher	Biomedical Informatics
License	This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.