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β淀粉样蛋白结合乙酰胆碱受体的结构动力学及抑制剂的虚拟筛选探究
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作者 侯彦君 郑轩 +3 位作者 钟红梅 陈峰 颜桂炀 蔡开聪 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2021年第3期323-333,I0048,共12页
本文开展分子对接和分子动力学模拟,探究β淀粉样蛋白多肽和α7-nAChR(α7-烟碱乙酰胆碱受体)形成的复合物的结构动力学特征,并揭示了配体和受体之间存在的分子间相互作用.研究结果表明,Aβ_(25-35)通过氢键和形状互补与α7-nAChR结合,... 本文开展分子对接和分子动力学模拟,探究β淀粉样蛋白多肽和α7-nAChR(α7-烟碱乙酰胆碱受体)形成的复合物的结构动力学特征,并揭示了配体和受体之间存在的分子间相互作用.研究结果表明,Aβ_(25-35)通过氢键和形状互补与α7-nAChR结合,并且在离子通道中容易发生自聚集,从而阻断离子通道并诱导神经元凋亡.计算得到Aβ_(25-35)的酰胺-I带位于1650.5 cm^(-1),表明Aβ_(25-35)骨架构象倾向于呈现无规则卷曲,这与聚类分析得到的结果一致.本文同时将目前现有的药物作为虚拟筛选的模板,设计了8种新药用于抑制β淀粉样蛋白多肽与α7-nAChR结合.半柔性对接结果表明,新药与α7-nAChR之间存在强相互作用,能有效抑制离子通道中Aβ_(25-35)片段的聚集,具有缓解乃至治疗阿尔茨海默病的巨大潜力. 展开更多
关键词 Β淀粉样蛋白 乙酰胆碱受体 分子动力学模拟 分子对接 虚拟筛选
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The selection rules of acupoints and meridians of traditional acupuncture for postoperative nausea and vomiting:a data mining-based literature study 被引量:1
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作者 Li-Sha Liu Jian Huo +5 位作者 Xiu-Li Yuan Yi Lan Jing-Yuan Zhang hong-mei zhong Yu Wang Yun-Sheng He 《Traditional Medicine Research》 2020年第4期272-281,I0001,I0002,共12页
Background:Postoperative nausea and vomiting(PONV)refers to a problem commonly occurring after surgery.Acupuncture is considered a critical complementary alternative therapy for PONV.The acupoints selection critically... Background:Postoperative nausea and vomiting(PONV)refers to a problem commonly occurring after surgery.Acupuncture is considered a critical complementary alternative therapy for PONV.The acupoints selection critically determines the efficacy of acupuncture,whereas the selection rules remain unclear.The objective of the present study was to delve into the principles of acupoints selection for PONV using data mining technology.Methods:The clinical trials assessing the acupuncture effect for PONV were searched with the use of computer in PubMed,China National Knowledge Infrastructure,and Chinese Biomedical Database;the time span was confined as 2009–2019.The database of acupuncture prescriptions for PONV was built using Excel 2016;the description and association were analyzed by IBM SPSS modeler 18.Result:Eighty-three relevant literatures were screened out.The number of specific acupoints took up 72.5%of all acupoints;specific acupoints exhibited the frequency taking up 91.30%of the total frequency.As revealed from the result,Neiguan(PC 6),Zusanli(ST 36),Hegu(LI 4),and Zhongwan(CV 12)were most frequently applied,suggesting the tightest associations.Most acupoints were taken from the stomach meridian and pericardium meridian.The common acupoints were concentrated in the lower limbs,chest,as well as abdomen.Conclusion:Data mining acts as a feasible method to identify acupoints selection and compatibility characteristics.As suggested from our study,the acupoints selection for PONV prioritizes specific acupoints and related meridians.The selection and combination of acupoints comply with the theory of traditional Chinese medicine. 展开更多
关键词 Postoperative nausea and vomiting Acupuncture Data mining REGULARITY Clinical research
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