Identification of dual target anti-inflammatory inhibitors using merged structure-based pharmacophore modelling and docking approach
by Manikandan Selvaraj; Muhd Hanis Md Idris; Siti Norhidayu Mohd Amin; Mohd Zaki Salleh; Teh Lay Kek
International Journal of Computational Biology and Drug Design (IJCBDD), Vol. 11, No. 3, 2018

Abstract: Merged structure-based pharmacophore modelling followed by 3D database search and molecular docking were the sequential protocol applied in order to identify selective novel COX-2 and PDE4D as dual target anti-inflammatory inhibitors. Utilisation of the key interaction features of crystal structures of COX-2 (pdb: 1CX2) and PDE4D (pdb: N0YN) was exploited as critical component in the selection of dual target inhibitors. Through this approach, nine chalcone and flavones scaffold-like compounds were selected as putative dual target anti-inflammatory inhibitors from Asinex database. In general, understanding such approach could provide valuable insights into discovery of novel anti-inflammatory inhibitors as therapeutic agents.

Online publication date: Mon, 10-Sep-2018

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 Computational Biology and Drug Design (IJCBDD):
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