Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation
المؤلفون المشاركون
Seniya, Chandrabhan
Uchadia, Kuldeep
Khan, Ghulam Jilani
المصدر
Biochemistry Research International
العدد
المجلد 2014، العدد 2014 (31 ديسمبر/كانون الأول 2014)، ص ص. 1-7، 7ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2014-05-14
دولة النشر
مصر
عدد الصفحات
7
التخصصات الرئيسية
الملخص EN
Cholinesterase inhibitors (ChE-Is) are the standard for the therapy of AD associated disorders and are the only class of approved drugs by the Food and Drug Administration (FDA).
Additionally, acetylcholinesterase (AChE) is the target for many Alzheimer’s dementia drugs which block the function of AChE but have some side effects.
Therefore, in this paper, an attempt was made to elucidate cholinesterase inhibition potential of secondary metabolite from Cannabis plant which has negligible or no side effect.
Molecular docking of 500 herbal compounds, against AChE, was performed using Autodock 4.2 as per the standard protocols.
Molecular dynamics simulations have also been carried out to check stability of binding complex in water for 1000 ps.
Our molecular docking and simulation have predicted high binding affinity of secondary metabolite (C28H34N2O6) to AChE.
Further, molecular dynamics simulations for 1000 ps suggest that ligand interaction with the residues Asp72, Tyr70-121-334, and Phe288 of AChE, all of which fall under active site/subsite or binding pocket, might be critical for the inhibitory activity of AChE.
This approach might be helpful to understand the selectivity of the given drug molecule in the treatment of Alzheimer's disease.
The study provides evidence for consideration of C28H34N2O6 as a valuable small ligand molecule in treatment and prevention of AD associated disorders and further in vitro and in vivo investigations may prove its therapeutic potential.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Seniya, Chandrabhan& Khan, Ghulam Jilani& Uchadia, Kuldeep. 2014. Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation. Biochemistry Research International،Vol. 2014, no. 2014, pp.1-7.
https://search.emarefa.net/detail/BIM-492022
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Seniya, Chandrabhan…[et al.]. Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation. Biochemistry Research International No. 2014 (2014), pp.1-7.
https://search.emarefa.net/detail/BIM-492022
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Seniya, Chandrabhan& Khan, Ghulam Jilani& Uchadia, Kuldeep. Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation. Biochemistry Research International. 2014. Vol. 2014, no. 2014, pp.1-7.
https://search.emarefa.net/detail/BIM-492022
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-492022
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
تقوم هذه الخدمة بالتحقق من التشابه أو الانتحال في الأبحاث والمقالات العلمية والأطروحات الجامعية والكتب والأبحاث باللغة العربية، وتحديد درجة التشابه أو أصالة الأعمال البحثية وحماية ملكيتها الفكرية. تعرف اكثر