@article {10.3844/amjsp.2010.151.156,
article_type = {journal},
title = {Identification of Novel Human Immunodeficiency Virus-1 Integrase Inhibitors by Shape-Based Virtual Screening},
author = {Omprakash, T.K. and Selvan, A. Thamarai and Hameed, A. Shahul and Geetha, S.P.},
volume = {1},
year = {2010},
month = {Dec},
pages = {151-156},
doi = {10.3844/amjsp.2010.151.156},
url = {https://thescipub.com/abstract/amjsp.2010.151.156},
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.},
journal = {Current Research in Medicine},
publisher = {Science Publications}
}