2. Academic Validation
  3. Dual inhibition of the α-glucosidase and butyrylcholinesterase studied by molecular field topology analysis

Dual inhibition of the α-glucosidase and butyrylcholinesterase studied by molecular field topology analysis

  • Eur J Med Chem. 2014 Jun 10:80:228-42. doi: 10.1016/j.ejmech.2014.04.018.
Farukh Jabeen 1,  Polina V Oliferenko 2,  Alexander A Oliferenko 2,  Girinath G Pillai 3,  Farzana Latif Ansari 4,  C Dennis Hall 5,  Alan R Katritzky 6
Affiliations

Affiliations

  • 1 Department of Chemistry, University of Florida, PO Box 117200, Gainesville, FL 32611, USA; Department of Chemistry, Quaid i Azam University, Islamabad 45320, Pakistan.
  • 2 Department of Chemistry, University of Florida, PO Box 117200, Gainesville, FL 32611, USA.
  • 3 Department of Chemistry, University of Florida, PO Box 117200, Gainesville, FL 32611, USA; Department of Chemistry, University of Tartu, Tartu 50411, Estonia.
  • 4 Department of Chemistry, Quaid i Azam University, Islamabad 45320, Pakistan.
  • 5 Department of Chemistry, University of Florida, PO Box 117200, Gainesville, FL 32611, USA. Electronic address: charlesdennishall@gmail.com.
  • 6 Department of Chemistry, University of Florida, PO Box 117200, Gainesville, FL 32611, USA. Electronic address: Katritzky@chem.ufl.edu.
PMID: 24780600 DOI: 10.1016/j.ejmech.2014.04.018
Abstract

A striking dual inhibition of Enzymes α-glucosidase and butyrylcholinesterase by small drug-like molecules, including 1,4-disubstituted-1,2,3-triazoles, Chalcones, and benzothiazepines, was rationalized with the help of Molecular Field Topology Analysis, a 3D QSAR technique similar to CoMFA. A common pharmacophore supported the concept of a link existing between type-2 diabetes mellitus and Alzheimer's disease. These findings will be instrumental for rational design of drug candidates for both of these conditions.

Keywords

Butyrylcholinesterase; Inhibitors; MFTA; QSAR; α-Glucosidase.

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