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In-silico studies show potent inhibition of HIV-1 Reverse Transcriptase activity by a herbal drug
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Seniya, Chandrabhan, Yadav, Ajay, Khan, G. and Sah, Nand (2015) In-silico studies show potent inhibition of HIV-1 Reverse Transcriptase activity by a herbal drug. IEEE/ACM Transactions on Computational Biology and Bioinformatics, 12 (6). 1355 -1364. doi:10.1109/TCBB.2015.2415771 ISSN 1545-5963.
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Official URL: http://dx.doi.org/10.1109/TCBB.2015.2415771
Abstract
Acquired immunodeficiency syndrome (AIDS) is a life threatening disease of the human immune system caused by human immunodeficiency virus (HIV). Effective inhibition of reverse transcriptase activity is a prominent, clinically viable approach for the treatment of AIDS. Few non-nucleoside reverse transcriptase inhibitors (NNRTIs) have been approved by the United States Food and Drug Administration (US FDA) as drugs for AIDS. In order to enhance therapeutic options against AIDS we examined novel herbal compounds of 4-thiazolidinone and its derivatives that are known to have remarkable antiviral potency. Our molecular docking and simulation experiments have identified high binding affinity ligands to HIV-1RT receptor, and their consequent non-competitive inhibition binding. Results are also compared with other US FDA approved drugs. Long de novo simulations and docking study suggest that the ligand (5E)-3-(2-aminoethyl)-5-benzylidene-1, 3-thiazolidine-2,4-dione (CID: 1656714) has strong binding interactions with Asp113, Asp110, Asp185 and Asp186 amino acids, all of which belong to one or the other catalytic pockets of HIV-1RT. It is expected that these interactions could be critical in the inhibitory activity of the HIV-1RT. Therefore, this study provides an evidence for consideration of (5E)-3-(2-aminoethyl)-5-benzylidene-1, 3-thiazolidine-2,4-dione as a valuable natural molecule in the treatment and prevention of HIV- associated disorders with low toxicity to the normal cells.
| Item Type: | Journal Article | ||||||
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| Subjects: | Q Science > QR Microbiology > QR355 Virology R Medicine > RM Therapeutics. Pharmacology |
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| Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||
| Library of Congress Subject Headings (LCSH): | HIV (Viruses) -- Treatment, AIDS (Disease) -- Treatment, United States. Food and Drug Administration, Herbs -- Therapeutic use | ||||||
| Journal or Publication Title: | IEEE/ACM Transactions on Computational Biology and Bioinformatics | ||||||
| Publisher: | IEEE | ||||||
| ISSN: | 1545-5963 | ||||||
| Official Date: | 1 November 2015 | ||||||
| Dates: |
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| Volume: | 12 | ||||||
| Number: | 6 | ||||||
| Page Range: | 1355 -1364 | ||||||
| DOI: | 10.1109/TCBB.2015.2415771 | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Restricted or Subscription Access |
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