en جساکونیتین از گونه‌های آکونیتوم به عنوان یک مهارکننده بالقوه استیل کولین استراز: یک مطالعه داکینگ in silico برای مدیریت بیماری آلزایمر بيوشيمي بالینی Biochemistry پژوهشي Research <div style="text-align: justify;"><span style="font-size:12pt"><span style="line-height:normal"><span new="" roman="" style="font-family:" times=""><b><span style="color:#2f5496">Background & Objectives:</span></b> One of the established pharmacological strategies for slowing the progression of Alzheimer&rsquo;s disease (AD) involves the inhibition of the acetylcholinesterase (AChE) enzyme. Current research has increasingly focused on the identification of novel compounds, particularly naturally derived metabolites, that exhibit potent modulatory activity alongside favorable toxicological profiles. In this context, diterpenoid alkaloids represent a promising therapeutic class for modulating AD pathology through AChE inhibition.</span></span></span><br> <span style="font-size:12pt"><span style="line-height:normal"><span new="" roman="" style="font-family:" times=""><b><span lang="EN-ZA" style="color:#2f5496">Material & Methods:</span></b> In this <em>in silico</em> study, molecular docking analyses were performed to screen and characterize diterpenoid alkaloids with the potential to attenuate AD progression.</span></span></span><br> <span style="font-size:12pt"><span style="line-height:normal"><span new="" roman="" style="font-family:" times=""><b><span lang="EN-ZA" style="color:#2f5496">Results:</span></b> Jesaconitine demonstrated a binding affinity of &minus;6.72 kcal/mol, surpassing that of the reference inhibitor Tacrine (&minus;6.21 kcal/mol). Docking simulations revealed critical interactions within the active site of AChE, including conventional hydrogen-bonding networks involving the residues Ser125, Asn87, and Tyr337.</span></span></span><br> <span style="font-size:12pt"><span style="line-height:normal"><span new="" roman="" style="font-family:" times=""><b><span lang="EN-ZA" style="color:#2f5496">Conclusion:</span></b> The findings of the present study identify Jesaconitine as a promising lead compound for the management of AD through AChE inhibition, based on <em>in silico</em> docking predictions. Moreover, these results provide a theoretical framework for the development of novel AChE inhibitors and indicate that Jesaconitine warrants further experimental and pharmacological investigation.</span></span></span><br> &nbsp;</div> Acetylcholinesterase, Jesaconitine, Diterpene alkaloid, Molecular docking, Alzheimer's disease 179 190 http://jabs.fums.ac.ir/browse.php?a_code=A-10-2208-5&slc_lang=en&sid=1 Akbar Nasri اکبر نصری akbarnasrii12u7@gmail.com 100319475328460030733 100319475328460030733 No Department of Biochemistry, Sa.C., Islamic Azad University, Sanandaj, Iran گروه بیوشیمی، دانشگاه آزاد اسلامی، سنندج، ایران Morteza Sadeghi مرتضی صادقی ms.biochemistry2015@gmail.com 100319475328460030734 100319475328460030734 Yes Department of Biochemistry, Sa.C., Islamic Azad University, Sanandaj, Iran گروه بیوشیمی، دانشگاه آزاد اسلامی، سنندج، ایران