Affiliation of Author(s):[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
Journal:COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
Key Words:Pharmacophore; molecular docking; molecular dynamics simulation; virtual screening; Rho kinases 1 (ROCK1)
Abstract: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.
Document Type:Article
Volume:19
Issue:1
Page Number:36-50
ISSN No.:1386-2073
Translation or Not:no