个人信息
教师姓名：蔡璐璐
教师英文名称：Lulu Cai
教师拼音名称：Cai Lulu
电子邮箱：cailulu@med.uestc.edu.cn
学历：博士研究生毕业
性别：女
联系方式：cailulu@med.uestc.edu.cn
学位：工学博士学位
职称：教授
博士生导师
曾获荣誉：国家高层次青年人才，四川省青年五四奖章，四川省杰出青年基金，四川省医学科技奖一等奖，四川省学术技术带头人后备人，四川省高层次海外留学人才。中国抗癌协会纳米肿瘤学分会委员、中国医药生物技术协会纳米技术分会委员、四川省药学会纳米药物专委会副主任委员，Signal Transduct Target Ther和Asian J Pharm Sci等SCI杂志（青年）编委。
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所属院系： 医学院
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学科：生物医学工程
药剂学
其他联系方式
通讯/办公地址：
邮箱：
论文成果
An Integrated <i>In Silico</i> Method to Discover Novel Rock1 Inhibitors: Multi-Complex-Based Pharmacophore, Molecular Dynamics Simulation and Hybrid Protocol Virtual Screening
发布时间：2025-05-23 点击次数：
所属单位：[1]Sichuan Univ, Dept Gastrointestinal Surg, Dept Anesthesiol, Chengdu 610041, Peoples R China;[2]Sichuan Univ, State Key Lab Biotherapy, West China Hosp, Chengdu 610041, Peoples R China;[3]Hosp Univ Elect Sci & Technol China, Dept Pharm, Chengdu 610041, Peoples R China;[4]Sichuan Prov Peoples Hosp, Chengdu 610041, Peoples R China;[5]Sichuan Univ, State Key Lab Stomatol, West China Hosp Stomatol, Chengdu 610041, Peoples R China;[6]Chengdu Med Coll, Coll Pharm, Chengdu 610500, Peoples R China
发表刊物：COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
关键字：Pharmacophore; molecular docking; molecular dynamics simulation; virtual screening; Rho kinases 1 (ROCK1)
摘要：Rho-associated, coiled-coil containing protein kinase 1 (ROCK1) is an important regulator of focal adhesion, actomyosin contraction and cell motility. In this manuscript, a combination of the multi-complex-based pharmacophore (MCBP), molecular dynamics simulation and a hybrid protocol of a virtual screening method, comprised of multipharmacophore-based virtual screening (PBVS) and ensemble docking-based virtual screening (DBVS) methods were used for retrieving novel ROCK1 inhibitors from the natural products database embedded in the ZINC database. Ten hit compounds were selected from the hit compounds, and five compounds were tested experimentally. Thus, these results may provide valuable information for further discovery of more novel ROCK1 inhibitors.
文献类型：Article
卷号：19
期号：1
页面范围：36-50
ISSN号：1386-2073
是否译文：否
