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Publication Type : Journal Article
Thematic Areas : Nanosciences and Molecular Medicine
Publisher : BioMed Research International (Hindawi)
Source : BioMed Research International (Hindawi) (2014)
Campus : Kochi
School : Center for Nanosciences
Center : Amrita Center for Nanosciences and Molecular Medicine Move, Nanosciences
Department : Nanosciences and Molecular Medicine
Verified : Yes
Year : 2014
Abstract : In this study, we have employed in silico methodology combining double pharmacophore based screening, molecular docking, and ADME/T filtering to identify dual binding site acetylcholinesterase inhibitors that can preferentially inhibit acetylcholinesterase and simultaneously inhibit the butyrylcholinesterase also but in the lesser extent than acetylcholinesterase. 3D-pharmacophore models of AChE and BuChE enzyme inhibitors have been developed from xanthostigmine derivatives through HypoGen and validated using test set, Fischer’s randomization technique. The best acetylcholinesterase and butyrylcholinesterase inhibitors pharmacophore hypotheses Hypo1_A and Hypo1_B, with high correlation coefficient of 0.96 and 0.94, respectively, were used as 3D query for screening the Zinc database. The screened hits were then subjected to the ADME/T and molecular docking study to prioritise the compounds. Finally, 18 compounds were identified as potential leads against AChE enzyme, showing good predicted activities and promising ADME/T properties.
Cite this Research Publication : S. Gupta and Dr. Gopi Mohan C., “Dual Binding Site and Selective Acetylcholinesterase Inhibitors Derived from Integrated Pharmacophore Models and Sequential Virtual Screening”, BioMed Research International (Hindawi), 2014.