Computational Design of Apolipoprotein E4 Inhibitors for Alzheimer’s Disease Therapy from Traditional Chinese Medicine
المؤلفون المشاركون
Chen, Calvin Yu-Chian
Lee, Cheng-Chun
Chen, Calvin Yu-Chian
Huang, Hung-Jin
المصدر
العدد
المجلد 2014، العدد 2014 (31 ديسمبر/كانون الأول 2014)، ص ص. 1-13، 13ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2014-05-21
دولة النشر
مصر
عدد الصفحات
13
التخصصات الرئيسية
الملخص EN
Apolipoprotein E4 (Apo E4) is the major genetic risk factor in the causation of Alzheimer’s disease (AD).
In this study we utilize virtual screening of the world’s largest traditional Chinese medicine (TCM) database and investigate potential compounds for the inhibition of ApoE4.
We present the top three TCM candidates: Solapalmitine, Isodesacetyluvaricin, and Budmunchiamine L5 for further investigation.
Dynamics analysis and molecular dynamics (MD) simulation were used to simulate protein-ligand complexes for observing the interactions and protein variations.
Budmunchiamine L5 did not have the highest score from virtual screening; however, the dynamics pose is similar to the initial docking pose after MD simulation.
Trajectory analysis reveals that Budmunchiamine L5 was stable over all simulation times.
The migration distance of Budmunchiamine L5 illustrates that docked ligands are not variable from the initial docked site.
Interestingly, Arg158 was observed to form H-bonds with Budmunchiamine L5 in the docking pose and MD snapshot, which indicates that the TCM compounds could stably bind to ApoE4.
Our results show that Budmunchiamine L5 has good absorption, blood brain barrier (BBB) penetration, and less toxicity according to absorption, distribution, metabolism, excretion, and toxicity (ADMET) prediction and could, therefore, be safely used for developing novel ApoE4 inhibitors.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Huang, Hung-Jin& Chen, Calvin Yu-Chian& Lee, Cheng-Chun& Chen, Calvin Yu-Chian. 2014. Computational Design of Apolipoprotein E4 Inhibitors for Alzheimer’s Disease Therapy from Traditional Chinese Medicine. BioMed Research International،Vol. 2014, no. 2014, pp.1-13.
https://search.emarefa.net/detail/BIM-472725
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Huang, Hung-Jin…[et al.]. Computational Design of Apolipoprotein E4 Inhibitors for Alzheimer’s Disease Therapy from Traditional Chinese Medicine. BioMed Research International No. 2014 (2014), pp.1-13.
https://search.emarefa.net/detail/BIM-472725
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Huang, Hung-Jin& Chen, Calvin Yu-Chian& Lee, Cheng-Chun& Chen, Calvin Yu-Chian. Computational Design of Apolipoprotein E4 Inhibitors for Alzheimer’s Disease Therapy from Traditional Chinese Medicine. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-13.
https://search.emarefa.net/detail/BIM-472725
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-472725
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