Development of Potential HIV-1 Inhibitors by In Silico Click Chemistry And Molecular Modeling Methods
نویسندگان
چکیده
منابع مشابه
Design, Synthesis, Molecular Modeling, In Silico ADME Studies and Anti-HIV-1 Assay of New Diazocoumarin Derivatives
Some new diazo incorporated coumarin compounds were designed and synthesized to evaluate their anti-HIV activity. Overall, compounds were active against HIV at 100 μM. Additionally, no cytotoxic effect was observed at this concentration. The compound with 4-chlorobenzyl group indicated the best anti-HIV activity (52%). Docking studies using the later crystallographic data available for PFV inte...
متن کاملDesign, Synthesis, Molecular Modeling, In Silico ADME Studies and Anti-HIV-1 Assay of New Diazocoumarin Derivatives
Some new diazo incorporated coumarin compounds were designed and synthesized to evaluate their anti-HIV activity. Overall, compounds were active against HIV at 100 μM. Additionally, no cytotoxic effect was observed at this concentration. The compound with 4-chlorobenzyl group indicated the best anti-HIV activity (52%). Docking studies using the later crystallographic data available for PFV inte...
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Academic researchers and many in industry often lack the financial resources available to scientists working in "big pharma." High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turned to alternate methodologies. Virtual screening, for example, often substitutes for high-throughput screeni...
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Three-dimensional quantitative structure-activity relationship (3D QSAR) methods were applied on a series of inhibitors of HIV-1 integrase with respect to their inhibition of 3'-processing and 3'-end joining steps in vitro. The training set consisted of 27 compounds belonging to the class of thiazolothiazepines. The predictive ability of each model was evaluated using test set I consisting of f...
متن کاملMolecular Epidemiology of HIV-1 in Afghanistan, Iran, and Pakistan
We conducted this study to obtain a comprehensive picture of molecular epidemiology of HIV-1 in three neighboring countries, i.e. Afghanistan, Iran, and Pakistan as a basis for discussing possible hypothesis regarding between-country virus transmission. Our results showed that subtype composition differs between these countries with more variation in Pakistan than Iran and Afghanistan. The CRF3...
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ژورنال
عنوان ژورنال: Mathematical Biology and Bioinformatics
سال: 2018
ISSN: 1994-6538
DOI: 10.17537/2018.13.507