Molecular Diversity 2006-05-01

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

Khalid Mohammed Khan, Zia Ullah, Muhammad Arif Lodhi, Muhammad Ali, Muhammad Iqbal Choudhary, Atta Ur Rahman, Zaheer Ul Haq

Index: Mol. Divers. 10(2) , 223-31, (2006)

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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.