Title

Molecular docking analysis of curcumin analogues with COX-2

Authors

Mario Rowan Sohilait^1,2* Harno Dwi Pranowo², Winarto Haryadi²

Affiliation

¹Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Pattimura, Jl. Ir. M. Putuhena, Kampus Poka, Ambon 97233, Indonesia;

²Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Jl. Sekip Utara, Yogyakarta 55281, Indonesia;

E-mail

mario@fmipa.unpatti.ac.id; rio.rowan@gmail.com;

Article Type

Hypothesis

Date

Received October 14, 2017; Revised October 27, 2017; Accepted October 31, 2017; Published November 30, 2017

Curcumin analogues were evaluated for COX-2 inhibitory as anti-inflammatory activities. The designed analogues significantly enhance COX-2 selectivity. The three compounds could dock into the active site of COX-2 successfully. The binding energies of -8.2, -7.6 and -7.5 kcal/mol were obtained for three analogues of curcumin respectively. Molecular docking study revealed the binding orientations of curcumin analogues in the active sites of COX-2 towards the design of potent inhibitors.

Keywords:

curcumin analogues, molecular docking, Autodock

Citation

Sohilait et al. Bioinformation 13(11): 356- 359(2017)

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.