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Successful computer guided planned synthesis of (4R)-thiazolidine carboxylic acid and its 2-substituted analogues as urease inhibitors

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Abstract

By using internal combinatorial library we were able to identify (4R)-thiazolidines carboxylic acid and its 2-substituted analogs as active inhibitors of urease. Molecular modeling and virtual screening were utilized to find out potential compounds. Computational techniques were employed at database of 90,000 ligands and selected the structure representing the low energy conformations, Grid and FlexX docking algorithms were used and the top binding ligands were synthesized and screened in wet-lab.

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Abbreviations

CADD:

computer aided drug designing

NMR:

nuclear magnetic resonance

EIMS:

electron ionization mass spectra; FTIR, fourier transform infrared

SEM:

standard error of the mean

VMD:

visual molecular dynamics

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Authors and Affiliations

  1. H.E.J. Research Institute of Chemistry, International Center for Chemical Sciences, University of Karachi, Karachi, 75270, Pakistan

    Khalid Mohammed Khan, Zia Ullah, Muhammad Ali, Muhammad Iqbal Choudhary & Atta ur Rahman

  2. Dr. Panjawani Center for Molecular Medicine & Drug Research, International Center for Chemical Sciences, University of Karachi, Karachi, 75270, Pakistan

    Muhammad Arif Lodhi & Zaheer ul Haq

Authors
  1. Khalid Mohammed Khan
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  2. Zia Ullah
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  3. Muhammad Arif Lodhi
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  4. Muhammad Ali
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  5. Muhammad Iqbal Choudhary
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  6. Atta ur Rahman
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  7. Zaheer ul Haq
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Correspondence to Khalid Mohammed Khan.

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Khan, K.M., Ullah, Z., Lodhi, M.A. et al. Successful computer guided planned synthesis of (4R)-thiazolidine carboxylic acid and its 2-substituted analogues as urease inhibitors. Mol Divers 10, 223–231 (2006). https://doi.org/10.1007/s11030-005-9000-6

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  • DOI: https://doi.org/10.1007/s11030-005-9000-6

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