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Bioinformation. 2019 Sep 30;15(9):613-620. doi: 10.6026/97320630015613. eCollection 2019.

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

Author information

1
Department of Bioengineering, Integral University, Lucknow, India.
2
Advanced Centre of Bioengineering and Bioinformatics, Integral Information and Research Centre, Integral University, Lucknow, India.
3
Novel Global Community Educational Foundation7, Peterlee Place, Hebersham, NSW 2770, Australia.
4
Department of Biosciences, Integral University, Lucknow, India.

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 and 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:

1-Hydroxycryprochine; Phytochemical; TIP database; angiogenesis; anticancer; molecular docking; molecular dynamics

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