An in-silico approach for the identification of potential anticancer phytochemicals from Simarouba glauca against the human epidermal growth factor receptor 2 protein
by S.S. Gayathri; Shahanas Naisam; Nidhin Sreekumar
International Journal of Environmental Technology and Management (IJETM), Vol. 25, No. 3, 2022

Abstract: In-silico docking of 38 phytocompounds of Simarouba glauca (S. glauca) against the HER2 protein was carried out for evaluating its binding affinities. From the docking analysis, the ligands which has novel inhibitor properties had been found out, they were, scopoletin with the highest binding energy -63.8542 showing three H-bonds with an active site, followed by canthin-6-one-dimethoxy with a binding affinity of -33.2519 and three H-bond interactions and fraxidin with a binding affinity of -18.1425 and two H-bond interactions. The property of these phytocompounds was analysed based on Lipinski's filter and ADMET analysis. These phytocompounds show better ADME and satisfied Lipinski's parameters. The result obtained from this research work strengthens the importance of natural compounds as a potential inhibitor for HER2 overexpression. The complex obtained was subjected to a dynamic simulation of 30 ns using the free software NAMD. For further validation, the research work can be subjected to in-vivo studies.

Online publication date: Wed, 04-May-2022

The full text of this article is only available to individual subscribers or to users at subscribing institutions.

 
Existing subscribers:
Go to Inderscience Online Journals to access the Full Text of this article.

Pay per view:
If you are not a subscriber and you just want to read the full contents of this article, buy online access here.

Complimentary Subscribers, Editors or Members of the Editorial Board of the International Journal of Environmental Technology and Management (IJETM):
Login with your Inderscience username and password:

    Username:        Password:         

Forgotten your password?


Want to subscribe?
A subscription gives you complete access to all articles in the current issue, as well as to all articles in the previous three years (where applicable). See our Orders page to subscribe.

If you still need assistance, please email subs@inderscience.com