Skip to main page content
Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
, 15 (9), 613-620
eCollection

Virtual Screening,docking and Molecular Dynamics Simulation of Selected Phytochemical Compounds Bound to Receptor Tyrosine kinases:A Correlative Anti Angiogenic Study

Affiliations

Virtual Screening,docking and Molecular Dynamics Simulation of Selected Phytochemical Compounds Bound to Receptor Tyrosine kinases:A Correlative Anti Angiogenic Study

Garima Saxena et al. Bioinformation.

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.

Figures

Figure 1
Figure 1
Structure of 1-Hydroxycryprochine (TIP_1) and Ethuliaconyzophenone (TIP_2)
Figure 2
Figure 2
Docked complex structures of all three RTK's with1-Hydroxycryprochine and Ethuliaconyzophenone with H-bond representation.
Figure 3
Figure 3
Root-Mean Square Deviation plot of backbone of proteins EGFR, VEGFR-1 and VEGFR-2 with 1-Hydroxycryprochine
Figure 4
Figure 4
Root-Mean Square Fluctuation plot of backbone of proteins EGFR, VEGFR-1 and VEGFR-2 with 1-Hydroxycryprochine.
Figure 5
Figure 5
Radius of Gyration plot of backbone of proteins EGFR, VEGFR-1 and VEGFR-2 with 1-Hydroxycryprochine.

Similar articles

See all similar articles

References

    1. Kim DW, et al. Curr Opin Investig Drugs. 2004;5:597. - PubMed
    1. Hartmann JT, et al. Curr Drug Metab . 2009;10:470. - PubMed
    1. Folkman JN. Engl. J. Med . 1971;285:1182. - PubMed
    1. Hanahan D. Cell . 1996;86:353. - PubMed
    1. Moy B. Nat RevDrug Discov . 2007;6:431. - PubMed
Feedback