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

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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.