论文部分内容阅读
目的:发现治疗高血压的高频应用中药中作用于β2肾上腺素能受体的潜在有效化学成分,对新型药物的研制提供参考。方法:网络检索治疗高血压的高频应用中药的化学成分,并采用基于分子对接的方法筛选出有效成分,然后采用基于配体共同特征的算法合成药效团。结果:构建中药化学小分子数据库1个,包含185种化学成分;筛选出6种有效成分:6’-阿魏酰基长春花苷内酰胺、金合欢素-7-O-β-D-吡喃葡萄糖苷、芹菜素-7-O-β-D-吡喃葡萄糖苷、糖脂、16α-羟基齿孔酸、脑苷脂;药效团包含5个药效特征:2个疏水基团、2个氢键给体和1个氢键受体。结论:通过研究筛选的活性成分可能是治疗高血压的有效天然成分,并为治疗高血压和新型药物的研制提供参考。
OBJECTIVE: To find potential and effective chemical constituents acting on β2 adrenergic receptors in high-frequency Chinese medicine for the treatment of hypertension and to provide reference for the development of new drugs. Methods: The chemical constituents of Chinese medicine were treated with high frequency in hypertensive patients. The active ingredients were screened by molecular docking method and then the pharmacophore was synthesized by the algorithm based on the common characteristics of the ligands. Results: One Chinese chemical small molecule database was constructed and contained 185 chemical constituents. Six active constituents were screened: 6’-ferulicin vinpamyllactam, acacetin-7-O-β-D-pyran Glucoside, apigenin-7-O-β-D-glucopyranoside, glycolipid, 16α-hydroxyphthalic acid, cerebroside; pharmacophore contains five pharmacodynamic characteristics: 2 hydrophobic groups, 2 A hydrogen bond donor and a hydrogen bond acceptor. Conclusion: The active ingredients screened through the study may be effective natural ingredients for the treatment of hypertension, and provide a reference for the treatment of hypertension and the development of new drugs.