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.
Highlights
The immune system disease, Acquired Immune Deficiency Syndrome (AIDS) is caused by Human Immunodeficiency Virus-1 (HIV-1), which belongs to Retrovirus family, which means RNA is genetic material for HIV-1
Active Antiretroviral Therapy (HAART) combatively suppresses HIV-1 replication and progression of HIV-1 infection which uses combination of three or more drugs from at least two different classes approved by US Food and Drug Administration (FDA)
Patients on long-term Highly Active Antiretroviral Therapy (HAART) medication were affected from development of multidrug resistant HIV-1 virus strains and severe side effects which are the reasons for studying new targets in HIV-1 replication process for discovering safe and potent drugs (Potter et al, 2003; Yusa and Harada, 2004; Fontas et al, 2004; De Bethune and Hertogs, 2006; Potter et al, 2006; Machouf et al, 2006; Tozzi et al, 2006; Cozzi-Lepri, 2007)
Summary
The immune system disease, Acquired Immune Deficiency Syndrome (AIDS) is caused by Human Immunodeficiency Virus-1 (HIV-1), which belongs to Retrovirus family, which means RNA is genetic material for HIV-1. This database contains >3000 catalytic activity and are coordinated by two metal molecules. 2000; Di Santo et al, 2005; Shiomi et al, 2005) and some natural peptides are reported as inhibitor of HIV-1 IN (Marchand et al, 2006; Robinson et al, Virtual screening: Rapid Overlay of Chemical Structures (ROCS) software is used for to screening the database which contains >30000 conformers.
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