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- W45144610 abstract "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." @default.
- W45144610 created "2016-06-24" @default.
- W45144610 creator A5087538281 @default.
- W45144610 date "2010-02-01" @default.
- W45144610 modified "2023-10-14" @default.
- W45144610 title "Identification of Novel Human Immunodeficiency Virus-1 Integrase Inhibitors by Shape-Based Virtual Screening" @default.
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- W45144610 doi "https://doi.org/10.3844/amjsp.2010.151.156" @default.
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