Repository of Research and Investigative Information

Repository of Research and Investigative Information

Baqiyatallah University of Medical Sciences

Design and docking study of novel oximes as reactivators of inhibited acetylcholinesterase with nerve agents

(2018) Design and docking study of novel oximes as reactivators of inhibited acetylcholinesterase with nerve agents. Journal of Military Medicine. pp. 170-180. ISSN 17351537 (ISSN)

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Abstract

Background and Aim: In this study, a group of nitron-based oximes involving a pyridinium moiety were assessed as novel drug candidates in the reactivation of inhibited AChE in a docking study. Methods: The chemical structures of novel reactivators were built using the HyperChem program and conformational studies were performed using a semi-experimental method. Docking calculations on all of the designed oximes were carried out using the Auto Dock program. Results: The recorded binding energy for obidoxime and 2-PAM were -8.59 and -5.61 respectively. These current oxime-formed hydrogen bond and π-π interactions in the active site. Docking calculations showed that new nitrone-based oximes formed hydrogen bonds and π-π interactions with peripheral anionic, aromatic and catalytic triad residues in the active site. Also, all of the new compounds possess better binding energies than 2-PAM and were comparable with obidoxime. Conclusion: The results showed that all of the new oximes possess promising binding energies compared with the standard oximes of 2-PAM and obidoxime. Bis-pyridinum oximes have better results than mono-pyridinum oximes caused by the presence of additional pi-pi and hydrogen bonding interactions. In most cases, the designed oximes where the imidazole ring was positioned at position 3 have better orientation and more favorable interactions in active site. © 2018 University of Toronto Press Inc. All Rights Reserved.

Item Type: Article
Keywords: Acetylcholinesterase Nerve agents Nitrone Oxime Pesticides Reactivator
Divisions:
Page Range: pp. 170-180
Journal or Publication Title: Journal of Military Medicine
Journal Index: Scopus
Volume: 20
Number: 2
ISSN: 17351537 (ISSN)
Depositing User: مهندس مهدی شریفی
URI: http://eprints.bmsu.ac.ir/id/eprint/641

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