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Inhibiting activity of HIV-1: protease, reverse transcriptase and integrase all together by novel compounds using computational approaches (flexible and rigid docking)
Abstract
Acquired immunodeficiency syndrome (AIDS), caused by human immunodeficiency virus type 1 (HIV-1) infection, is one of the most challenging diseases in recent decades. Nevertheless the shortcomings of chemical drugs such as toxicity, lack of curative effects, the search for more potent anti-HIV agents have been focused in our study. In current study, novel scaffold was designed having a benzyl and imidazole in it which are very important functional groups to available HIV-1 inhibitors. Based on our novel scaffold, different compounds were designed by adding functions groups at R1 and R2 ends taken from some FDA approved inhibitors. (a reverse design approach). Designed ligands were tested individually with HIV-1 protease, reverse transcriptase and integrase enzymes. Flexible and rigid docking approaches were applied to all complexes and comparative analysis of results was done. Compound C0M5 containing functional groups pyridyl methyl piperazine with acetamide at R1 and indanol at R2 end, and compound C0M8 having cyclopentenopyridine with N-methylacetamide at R1 and octahydro-1H-isochromeneare at R2 end has shown potential bindings with HIV-1 enzymes. Outcome of proposed work suggests that, designed compound performed as multifunctional ligands and has the tendency to interact with integrase, reverse transcriptase and integrase with efficient bindings and can be considered as potential inhibitors of HIV-1 enzymes for further testing.
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- Category:
- Articles
- Type:
- artykuły w czasopismach recenzowanych i innych wydawnictwach ciągłych
- Published in:
-
International Journal of Bioscience, Biochemistry and Bioinformatics
pages 448 - 457,
ISSN: 2010-3638 - Language:
- English
- Publication year:
- 2014
- Bibliographic description:
- Kalathiya U., Padariya M.: Inhibiting activity of HIV-1: protease, reverse transcriptase and integrase all together by novel compounds using computational approaches (flexible and rigid docking)// International Journal of Bioscience, Biochemistryand Bioinformatics. -., nr. 6 (2014), s.448-457
- Verified by:
- Gdańsk University of Technology
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