Design and Docking Study of Novel Oximes as Reactivators of Inhibited Acetylcholinesterase with Nerve Agents

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HOSSEINI SEYED AYOUB; MOGHIMI ABOLGHASEM; IMAN MARYAM

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Paper Information

Journal: JOURNAL OF MILITARY MEDICINE Year:2018 | Volume:20 | Issue:2 Page(s): 170-180

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Information Journal Paper

Title

Design and Docking Study of Novel Oximes as Reactivators of Inhibited Acetylcholinesterase with Nerve Agents

Author(s)

HOSSEINI SEYED AYOUB | MOGHIMI ABOLGHASEM | IMAN MARYAM | Issue Writer Certificate

Keywords

AcetylcholinesteraseQ1

ReactivatorQ1

OximeQ1

NitroneQ1

Nerve agentsQ1

PesticidesQ1

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.

Cites

Study the Effect of Thymus Vulgaris In Inhibiting Acetylcholinesterase Enzyme in Order To Treat Alzheimer’ s Disease

References

A GREEN SYNTHESIS OF NITRONES FROM DIAMINO GLYOXIME USING ALDEHYDES AND KETONES

Cite

APA: Copy

HOSSEINI, SEYED AYOUB, MOGHIMI, ABOLGHASEM, & IMAN, MARYAM. (2018). Design and Docking Study of Novel Oximes as Reactivators of Inhibited Acetylcholinesterase with Nerve Agents. JOURNAL OF MILITARY MEDICINE, 20(2 ), 170-180. SID. https://sid.ir/paper/61848/en

Vancouver: Copy

HOSSEINI SEYED AYOUB, MOGHIMI ABOLGHASEM, IMAN MARYAM. Design and Docking Study of Novel Oximes as Reactivators of Inhibited Acetylcholinesterase with Nerve Agents. JOURNAL OF MILITARY MEDICINE[Internet]. 2018;20(2 ):170-180. Available from: https://sid.ir/paper/61848/en

IEEE: Copy

SEYED AYOUB HOSSEINI, ABOLGHASEM MOGHIMI, and MARYAM IMAN, “Design and Docking Study of Novel Oximes as Reactivators of Inhibited Acetylcholinesterase with Nerve Agents,” JOURNAL OF MILITARY MEDICINE, vol. 20, no. 2 , pp. 170–180, 2018, [Online]. Available: https://sid.ir/paper/61848/en

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