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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 Saxena1,2, Salman Akhtar1,2,4*, Neha Sharma1,2, Mala Sharma2,3, M Haris Siddiqui1,2 & M Kalim A Khan1,2

 

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.