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Title

A comparative molecular docking study of curcumin and methotrexate to dihydrofolate reductase

 

Authors

Yahya Hobani1, Ahmed Jerah1, Anil Bidwai1,2,*

 

Affiliation

1College of Applied Medical Sciences Jazan University, Jazan, Kingdom of Saudi Arabia; 2Index Medical College Hospital & Research Centre, Indore, Madhya Pradesh, India;

 

Email

akbidwai@yahoo.com;

 

Article Type

Hypothesis

 

Date

Received February 27, 2017; Revised March 19, 2017; Accepted March 20, 2017; Published March 31, 2017

 

Abstract

Interaction of curcumin (CUR) with the enzyme dihydrofolate reductase (DHFR) was studied by molecular docking using AutoDock 4.2 as the docking software application. AutoDock 4.2 software serves as a valid and acceptable docking application to study the interactions of small compounds with proteins. Interactions of curcumin with DHFR were compared to those of methotrexate (MTX), a
known inhibitor of the enzyme. The calculated free energy of binding (ΔG binding) shows that curcumin (ΔG = -9.02 kcal/mol; Ki = 243 nM) binds with affinity comparable to or better than MTX (ΔG = -8.78 kcal/mol; Ki = 363 nM). Binding interactions of curcumin with active site residues of the enzyme are also predicted. Curcumin appears to bind in a bent conformation making extensive VDW contacts in the active site of the enzyme. Hydrogen bonding and pi-pi interaction with key active site residues are also observed. Thus, curcumin can be considered as a good lead compound in the development of new inhibitors of DHFR, which is a potential target of anti-cancer drugs. The results of these studies can serve as a starting point for further computational and experimental studies.

 

Keywords

curcumin, methotrexate, docking, AutoDock, DHFR, drug design

 

Citation

Hobani et al. Bioinformation 13(3): 63-66 (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.