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II INTERNATIONAL SCIENTIFIC CONFERENCE OF YOUNG RESEARCHERS 

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 Qafqaz University                         

          18-19 April 2014, Baku, Azerbaijan 

II-4 is relevant to β-glucuronidase active center structure and therefore should be considered in future enzyme targeted 

structure-based drug design.    

To assess structure – activity relationships a ligand based pharmacophore model of the identified inhibitors have been 

elaborated. Pharmacophore groups of most effective inhibitors were pairwise aligned using PharmaGist web server tool. 

Although classified formally as different chemical classes the inhibitors are o the similar chemical scaffold : two 

aromatic/hydrophobic centers linked by two other centers providing hydrogen bond donor and hydrogen bond acceptor.  

Thus, a four-point pharmacophore model of β-glucuronidase inhibitors is presented to aid future in silico investigations. The 

binding modes of compounds I-3, II-4, and III-24 are relevant to β-glucuronidase active center structure and therefore 

should be considered in the enzyme targeted structure-based drug design. The study presents several new potent E. coli β-

glucuronidase inhibitors having significant interest in pharmacology, provides new insights into β-glucuronidase active site 

and enhance the dataset for its future in silico investigations.