针对关节疾病的潜在抑制剂对甲基转移酶 (COMT) 的虚拟查
Siddhant Thorat1, K S Nagachandran1, Remmiya M Varghese1
1Department of Orthodontics, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, Tamil Nadu, India.
计算机辅助药物设计确定了两个新的COMT抑制剂用于关节疼痛功能障碍综合征 (TMJPDS). 这些化合物,ZINC101880339和ZINC100287288,显示有希望的结合 afinity 针对性治疗.
科学领域:
- 计算化学和药理学计算化学和药理学
- 药物的发现和开发.
背景情况:
- 关节疼痛功能障碍综合征 (TMJPDS) 涉及口运动加剧的肌疼痛.
- 计算机辅助药物设计 (CADD) 采用计算方法来有效地发现药物.
- 分子对接,一个关键的CADD技术,预测药物向相互作用设计有效的治疗方法.
研究的目的:
- 采用分子对接来识别新型甲基转移酶 (COMT) 抑制剂.
- 使用计算方法选潜在的药物候选人用于TMJPDS治疗.
主要方法:
- 选择了四种已知的COMT抑制剂,并从Zinc15数据库中获得了它们的结构.
- 利用RCSB蛋白质数据库来完善COMT蛋白质的目标结构.
- 执行了药模拟,以识别20种新型化合物,并使用SwissDock.com与COMT目标对接它们.
- 将新型化合物的结合能与已知的抑制剂进行比较.
主要成果:
- 两个新型化合物,ZINC101880339和ZINC100287288,表现出最高的结合能.
- 与其他选的化合物相比,这些已识别的分子表现出优越的结合特性.
结论:
- 与现有抑制剂相比,ZINC101880339和ZINC100287288对COMT具有更高的结合亲和力.
- 这些化合物代表了开发针对TMJPDS的向药物治疗的有希望的领先候选人.
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