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



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



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



Dr. Salman Akhtar - Phone : +91-9044018210; E-mail: salmanakhtar18@gmail.com; *Corresponding Author


Article Type

Research Article



Received September 9, 2019; Revised September 16, 2019; Accepted September 19, 2019; Published September 30, 2019



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



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



Saxena et al. Bioinformation 15(9): 613-620 (2019)


Edited by

P Kangueane






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.