CAJ | 학술논문

目的：从分子层面比较透骨消痛胶囊中补肾柔肝药和活血祛风药治疗骨关节炎（osteoarthritis，OA）的作用方式。方法：分别以透骨消痛胶囊中的补肾柔肝药和活血祛风药所含化合物及 OA 靶点蛋白质作为研究对象，利用描述符计算、分子对接、生物网络等计算机模拟方法，分析二者的化合物化学空间特征及中药－化合物－靶点网络特征。结果：补肾柔肝药和活血祛风药的化学成分在化学空间中有较大的重叠区域，但前者分布更广；在中药－化合物－靶点网络中，补肾柔肝药和活血祛风药的作用网络特征分布仅存在部分相似之处，其网络中每个化合物的平均作用靶点数分别为4．3和1．9，平均每个靶点分别与2．7个和1．5个化合物相关联。结论：在治疗 OA 时，透骨消痛胶囊中补肾柔肝药主要是通过混杂药物的作用方式起作用，而活血祛风药主要是通过组合药物的作用方式起作用。
목적：종분자층면비교투골소통효낭중보신유간약화활혈거풍약치료골관절염（osteoarthritis，OA）적작용방식。방법：분별이투골소통효낭중적보신유간약화활혈거풍약소함화합물급 OA 파점단백질작위연구대상，이용묘술부계산、분자대접、생물망락등계산궤모의방법，분석이자적화합물화학공간특정급중약－화합물－파점망락특정。결과：보신유간약화활혈거풍약적화학성분재화학공간중유교대적중첩구역，단전자분포경엄；재중약－화합물－파점망락중，보신유간약화활혈거풍약적작용망락특정분포부존재부분상사지처，기망락중매개화합물적평균작용파점수분별위4．3화1．9，평균매개파점분별여2．7개화1．5개화합물상관련。결론：재치료 OA 시，투골소통효낭중보신유간약주요시통과혼잡약물적작용방식기작용，이활혈거풍약주요시통과조합약물적작용방식기작용。
Objective:To compare the mode of action of Bushen Rougan(补肾柔肝,BSRG)drugs versus Huoxue Qufeng(活血祛风, HXQF)drugs contained in Tougu Xiaotong Jiaonang(透骨消痛胶囊,TGXTJN)for the treatment of osteoarthritis(OA)at the molecular lev-el.Methods:The compounds separated from BSRG drugs and HXQF drugs contained in TGXTJN and OA target proteins were taken as re-search objects.The chemical spatial features of the compounds and the features of Traditional Chinese drug(TCD)-compound -target net-work were analyzed through such computer simulation methods as descriptor calculation,molecular docking and biological networks.Re-sults:The chemical composition of BSRG drugs and that of HXQF drugs had large overlap region in the chemical space,but the former was more widely distributed.BSRG drugs and HXQF drugs had partly similar features in the TCD -compound -target network.The average number of targets was 4.3 and 1.9 respectively for each compound in the network model,and each target was related to 2.7 and 1.5 com-pounds respectively on average.Conclusion:BSRG drugs contained in TGXTJN works mainly by means of mixture of drugs,while HXQF drugs contained in TGXTJN works mainly by means of combination of drugs in the treatment of OA.