Identification of Novel Human Immunodeficiency Virus-1 Integrase Inhibitors by Shape-Based Virtual Screening
T.K. Omprakash, A. Thamarai Selvan, A. Shahul Hameed and S.P. Geetha
DOI : 10.3844/amjsp.2010.151.156
Current Research in Medicine
Volume 1, 2010
Abstract: Problem statement: Human Immunodeficiency Virus-1 (HIV-1) is causative agent of the immune system disease, Acquired Immune Deficiency Syndrome (AIDS). Majority of anti-HIV drugs target reverse transcriptase and protease enzymes. Toxicity and development of multidrug resistant HIV-1 virus strains are the reasons for studying new targets in HIV-1 replication process for identifying novel inhibitor with low toxicity and high activity. Approach: In this study, ROCS software was used to identify the novel HIV-1 Integrase (HIV-1 IN) inhibitor by shape-based virtual screening. The currently used drug raltegravir was used as query molecule. Results: Here five novel molecules were identified, among them Rank 5 molecule was shown to have higher structural and electrostatic similarity to query molecule and this molecule was considered as good inhibitor of HIV-1 IN enzyme. Conclusion: ROCS, EON and FRED effectively identified one active inhibitor of HIV-1 IN among five compounds, which was similar to the query molecule and this study showed that ROCS, EON and FRED can play a vital role in drug discovery projects.
© 2010 T.K. Omprakash, A. Thamarai Selvan, A. Shahul Hameed and S.P. Geetha. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.