Volume 5, Issue 3, May 2019, Page: 26-30
Molecular Modelling Studies of Pyridazinone Derivatives as Antibutyrylcholinesterases
Mehmet Abdullah Alagoz, Department of Pharmaceutical Chemistry, Inonu University Faculty of Pharmacy, Malatya, Turkey
Zeynep Ozdemir, Department of Pharmaceutical Chemistry, Inonu University Faculty of Pharmacy, Malatya, Turkey
Azime Berna Ozcelik, Department of Pharmaceutical Chemistry, Gazi University Faculty of Pharmacy, Malatya, Turkey
Received: Jul. 30, 2019;       Accepted: Aug. 26, 2019;       Published: Sep. 16, 2019
DOI: 10.11648/j.ijpc.20190503.11      View  427      Downloads  135
Background: Butyrylcholinesterase (BChE) is known serine hydrolase enzymes responsible for the hydrolysis of acetylcholine (ACh). Although the role of the other serine hydrolase enzyme, acetylcholinesterase (AChE) in cholinergic transmission is well known, the role of BChE has not been elucidated sufficiently. The hydrolysis of acetylcholine in the synaptic healthy brain cells mainly carried out by AChE, it is accepted that contribution to the hydrolysis of BChE is very low; but both AChE and BChE are known to play an active role in neuronal development and cholinergic transmission. Docking is a method that predicts the preferential orientation of a molecule (small molecule) to a second (protein) molecule when connected to form a stable complex. It is used to predict the affinity of small molecule drug candidates against protein targets, their binding to these proteins, and hence their biological activity. Objective: In this study, we examined a series of pyridazinone-derived compounds, previously synthesized by our research group, for the compatibility of BChE enzyme and some physicochemical properties of the compounds in silico. Method: The compounds were optimized by conjugated gradient method by creating three dimensional models with OPLS_2005 force field parameters with 2D Sketcher and MacroModel (Schrödinger, LLC, NY) software in Maestro (Schrödinger, LLC, NY). Results: When the activities of the compounds were compared with the physicochemical parameters calculated by computerized methods, some parameters were found to be directly related to the activity. Conclusion: This study supports that the researchers may use to calculate various physicochemical properties and to make molecular modeling studies before working with pyridazinone derivates.
Butyrylcholinesterase (BChE), Molecular Modelling, Pyridazinone
To cite this article
Mehmet Abdullah Alagoz, Zeynep Ozdemir, Azime Berna Ozcelik, Molecular Modelling Studies of Pyridazinone Derivatives as Antibutyrylcholinesterases, International Journal of Pharmacy and Chemistry. Vol. 5, No. 3, 2019, pp. 26-30. doi: 10.11648/j.ijpc.20190503.11
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This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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