BACK TO CONTENTS   |    PDF   |    PREVIOUS   |    NEXT

Title

Binding mode prediction of biologically active compounds from plant Salvia Miltiorrhiza as integrase inhibitor

 

Authors

Nadtanet Nunthaboot1*, Kiattisak Lugsanangarm2, Sirirat Kokpol2 & Ibrahim S Abd-Elazem3

 

Affiliation

1Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Mahasarakham University, Mahasarakham,44150, Thailand; 2Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok, 10330, Thailand; 3Department of Biology, The Johns Hopkins University, Baltimore, Maryland, 21218, USA

 

Email

nadtanet@gmail.com; *Corresponding author

 

Article Type

Hypothesis

 

Date

Received March 30, 2013; Accepted 01, 2013; Published April 30, 2013

 

Abstract

Integrase (IN), an essential enzyme for HIV-1 replication, has been targeted in antiretroviral drug therapy. The emergence of HIV-1 variants clinically resistant to antiretroviral agents has lead to the development of alternative IN inhibitors. In the present work, binding modes of a high potent IN inhibitor, M522 and M532, within the catalytic binding site of wild type (WT) IN were determined using molecular docking calculation. Both M522 and M532 displayed similar modes of binding within the IN putative binding pocket and exhibited favorable interactions with the catalytic Mg2+ ions, the nearby amino acids and viral DNA through metal-ligand chelation, hydrogen bonding and p-p stacking interactions. Furthermore, the modes of action of these two compounds against the mutated Y212R, N224H and S217H PFV IN were also predicted. Although the replacement of amino acid could somehow disturb inhibitor binding mode, almost key interactions which detected in the WT complexes were fairly conserved. Detailed information could highlight the application of M522 and M532 as candidate IN inhibitors for drug development against drug resistant strains.

 

Keywords

Diabetes, Phytochemicals, Insulin signaling pathway, Phyto Diab Care.

 

Citation

Nunthaboot et al.  Bioinformation 9(8): 426-431 (2013)

 

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.