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Title

 

 

 

 

 

Modeling of human CCR5 as Target for HIV-I and Virtual Screening with Marine Therapeutic compounds

 

Authors

 

Selvaraj Manikandan1, $ and B K Malik1

 

Affiliation

 

1Institute of Genomics and Integrative Biology, Delhi-110 007, India

 

Email

 

smanii@hotmail.com; * Corresponding author

 

Article Type

 

Hypothesis

 

Date

 

received July 29, 2008, accepted September 21, 2008; published October 25, 2008

Abstract

Marine derivatives are of great pharmaceutical interest as inhibitory compound and search of bioactive compounds from Marine organism which is relatively new to medicinal chemistry. Our main aim in the study is to screen possible inhibitors against CCR5 which acts as co-receptor M-tropic HIV-1, through virtual screening of 122 Marine derived compounds from various organisms known to have biological activity. Homology Model of CCR5 was constructed using MODELLER and the Model was energy minimized and validated using PROCHECK to obtain a stable structure, which was further used for virtual screening of Marine derived compounds through molecular Docking studies using GOLD. The Docked complexes were validated and Enumerated based on the GOLD Scoring function to pick out the best Marine inhibitor based on GOLD score. Thus from the entire 122 Marine compounds which were Docked, we got best 4 of them with optimal GOLD Score. (LAMIVUDINE: 45.0218, BATZELLINE-D: 44.3852.ACYCLOVIR: 43.1362 and THIIOACETAMIDE: 42.7412) Further the Complexes were analyzed through LIGPLOT for their interaction for the 4 best docked Marine compounds. Thus from the Complex scoring and binding ability its deciphered that these Marine compounds could be promising inhibitors for M-tropic HIV-1 using CCR5 as Drug target yet pharmacological studies have to confirm it.

 

Keywords

 

CCR5; marine derivatives; HIV-I; GOLD

 

Citation

 

Manikandan et al., Bioinformation 3(1): 89-94 (2008)

 

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.