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:: Volume 20, Issue 2 (2018 2018) ::
J Mil Med 2018, 20(2): 170-180 Back to browse issues page
Design and Docking Study of Novel Oximes as Reactivators of Inhibited Acetylcholinesterase with Nerve Agents
Seyed Ayoub Hosseini, Abolghasem Moghimi, Maryam Iman
Chemical Injuries Research Center, System Biology and Poisonings Institute, Baqiyatallah University of Medical Sciences, Tehran, Iran , iman1359@yahoo.com
Abstract:   (1409 Views)
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.
Keywords: Acetylcholinesterase, Reactivator, Oxime, Nitrone, Nerve agents, Pesticides
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Type of Study: Orginal Research | Subject: military medcine
Received: 2016/11/1 | Accepted: 2018/01/19 | Published: 2018/05/10
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Hosseini S A, Moghimi A, Iman M. Design and Docking Study of Novel Oximes as Reactivators of Inhibited Acetylcholinesterase with Nerve Agents. J Mil Med. 2018; 20 (2) :170-180
URL: http://militarymedj.ir/article-1-1484-en.html


Volume 20, Issue 2 (2018 2018) Back to browse issues page
مجله طب‌نظامی Journal Mil Med
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