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Molecular docking studies on 4-thiazolidinones as HIV-1 RT inhibitors

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Abstract

Flexible docking simulations were performed on two series of 4-thiazolidinones as HIV-1 reverse transcriptase (HIV-1 RT) inhibitors. This was done by analyzing the interaction of these compounds with the allosteric site of the HIV-1 reverse transcriptase enzyme. The binding scores for these compounds were also congruent with their anti-HIV activity. A good correlation between the predicted binding free energies and the experimentally observed inhibitory activities (EC50) suggest that the identified binding conformations of these inhibitors are reliable. The results of docking studies provide an insight into the pharmacophoric structural requirements for the HIV-1 RT inhibitory activity of this class of molecules.

Flexible docking simulations were performed to explore the binding mechanism of 4-thiazolidinones as HIV-1 reverse transcriptase (HIV-1 RT) inhibitors. The binding free energies of these compounds to HIV-1 RT were found to have a good correlation with the experimentally obtained inhibitory activities

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Acknowledgments

This work was supported by Council of Scientific and Industrial Research (CSIR) funded network project CMM0017–Drug target development using in silico biology. The authors acknowledge Dr. Y.S. Prabhakar for critical reading of the manuscript. A.K. acknowledges CSIR for fellowship. C.D.R.I. communication no. of this manuscript is 6853.

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Authors and Affiliations

  1. Medicinal and Process Chemistry Division, Central Drug Research Institute, Lucknow, 226001, India

    Ravindra K. Rawal & Setu B. Katti

  2. Division of Molecular & Structural Biology, Central Drug Research Institute, Lucknow, 226001, India

    Ashutosh Kumar & Mohammad Imran Siddiqi

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  1. Ravindra K. Rawal
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  2. Ashutosh Kumar
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  3. Mohammad Imran Siddiqi
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  4. Setu B. Katti
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Correspondence to Setu B. Katti.

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Rawal, R.K., Kumar, A., Siddiqi, M.I. et al. Molecular docking studies on 4-thiazolidinones as HIV-1 RT inhibitors. J Mol Model 13, 155–161 (2007). https://doi.org/10.1007/s00894-006-0138-7

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  • DOI: https://doi.org/10.1007/s00894-006-0138-7

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