TY  - JOUR
AU  - Omprakash, T.K. 
AU  - Selvan, A. Thamarai 
AU  - Hameed, A. Shahul 
AU  - Geetha, S.P. 
PY  - 2010
TI  - Identification of Novel Human Immunodeficiency Virus-1 Integrase Inhibitors by Shape-Based Virtual Screening
JF  - Current Research in Medicine
VL  - 1
IS  - 2
DO  - 10.3844/amjsp.2010.151.156
UR  - https://thescipub.com/abstract/amjsp.2010.151.156
AB  - 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.