title: Design of inhibitors of the HIV-1 integrase core domain using virtual screening.
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.
authors.affiliation: Centre for Bioinformatics Studies, Dibrugarh University, Dibrugarh, Assam.
authors.forename: Preetom
authors.initials: P
authors.lastname: Regon
authors.affiliation: DBT-Bioinformatics Infrastructure Facility, Biotechnology Division, CSIR-North East Institute of Science and Technology (CSIR), Jorhat, Assam.
authors.forename: Dhrubajyoti
authors.initials: D
authors.lastname: Gogoi
authors.affiliation: Centre for Bioinformatics Studies, Dibrugarh University, Dibrugarh, Assam.
authors.forename: Ashok Kumar
authors.initials: AK
authors.lastname: Rai
authors.affiliation: Natural Product Chemistry Division, CSIR-North East Institute of Science and Technology (CSIR), Jorhat, Assam.
authors.forename: Manabjyoti
authors.initials: M
authors.lastname: Bordoloi
authors.affiliation: DBT-Bioinformatics Infrastructure Facility, Biotechnology Division, CSIR-North East Institute of Science and Technology (CSIR), Jorhat, Assam.
authors.forename: Rajib Lochan
authors.initials: RL
authors.lastname: Bezbaruah
keywords: ADME; Elvitegravir; HIV-1 integrase; Virtual screening; docking