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Title

Design of inhibitors of the HIV-1 integrase core domain using virtual screening

 

Authors

Preetom Regon1, Dhrubajyoti Gogoi2*, Ashok Kumar Rai1, Manabjyoti Bordoloi3 & Rajib Lochan Bezbaruah2

 

Affiliation

1Centre for Bioinformatics Studies, Dibrugarh University, Dibrugarh, Assam; 2DBT-Bioinformatics Infrastructure Facility, Biotechnology Division, CSIR-North East Institute of Science and Technology (CSIR), Jorhat, Assam; 3Natural Product Chemistry Division, CSIR-North East Institute of Science and Technology (CSIR), Jorhat, Assam

 

Email

dhruba.bio.du@gmail.com; *Corresponding authors

 

Article Type

Hypothesis

 

Date

Received September 12, 2013; Accepted September 14, 2013; Published February 19, 2014

 

Abstract

Acquired immunodeficiency syndrome (AIDS) is a disease of the human immune system caused by the human immunodeficiency virus (HIV). The integrase (IN) enzyme of HIV interacts with several cellular and viral proteins during the integration process. Thus, it represents an appropriate target for antiretroviral drugs (ARVs). We performed virtual screening of database compounds and designed analogues using Elvitegravir (EVG) as a standard compound. The 378 screened compounds were retrieved from ZINC, ChemSpider, PubChem, and ChemBank Chemical Databases based on chemical similarity and literature searches related to the structure of EVG. The Physiochemical properties, Bioactivity, Toxicity and Absorption, Distribution, Metabolism and Excretion of Molecules (ADME) of these compounds were predicted and docking Experiments were conducted using Molegro Virtual Docker software. The docking and ADME suggested very significant results in regard to EVG. The MolDock and Rerank scores were used to analyze the results. The compounds ZINC26507991 (-84.22), Analogue 9 (-68.49), ZINC20731658 (-66.79), ZINC00210363 (-43.44) showed better binding orientation with IN receptor model with respect to EVG (182.52). The ZINC26507991 has showed significant ADME result.

 

Keywords

HIV-1 integrase, Virtual screening, Elvitegravir, docking, ADME.

 

Citation

Regon  et al. Bioinformation 10(2): 076-080 (2014)
 

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.