Albany 2015:Book of Abstracts
June 9-13 2015
©Adenine Press (2012)
In silico studies show effective inhibition of HIV-1 Reverse Transcriptase activity by an antiviral herbal compound (5E)-3-(2-aminoethyl)-5-benzylidene-1,3-thiazolidine-2,4-dione
Drugs from natural resources contribute a great deal as dependable therapeutics against numerous human diseases. An antiviral compound, (5E)-3-(2-aminoethyl)-5-benzylidene-1,3-thiazolidine-2,4-dione (CID:1656714), was examined by us as a dependable substitute for FDA-approved non-nucleoside drugs against AIDS (Acquired immunodeficiency syndrome), which is a life-threatening malady caused by HIV (Human Immunodeficiency Virus). Potent inhibition of reverse transcriptase activity (HIV-1RT) is a prominent clinically viable strategy for the treatment of AIDS. Modern tools of bioinformatics including molecular docking and simulations were used.
Our results demonstrate high binding affinity and non-competitive inhibition of HIV-1RT receptor by (5E)-3-(2-aminoethyl)-5-benzylidene-1,3-thiazolidine-2,4-dione. As compared to other FDA approved drugs, long de novo simulations and docking study suggest strong binding interactions of this molecule with Asp113, Asp110, Asp185 and Asp186 amino acids, all of which comprise one or the other catalytic pockets of HIV-1RT. These interactions could be critical for potent inhibition of the HIV-1RT receptor. This study thus provides an evidence for consideration of CID: 1656714 as a valuable drug for the treatment and prevention of HIV-associated disorders with low toxicity to normal human cells.
C Seniya 1
1School of Engineering