An Integrated in Silico Method to Discover Novel Rock1 Inhibitors: Multi-Complex-Based Pharmacophore, Molecular Dynamics Simulation and Hybrid Protocol Virtual Screening.

An Integrated in Silico Method to Discover Novel Rock1 Inhibitors: Multi-Complex-Based Pharmacophore, Molecular Dynamics Simulation and Hybrid Protocol Virtual Screening.
Comb Chem High Throughput Screen. 2015 Dec 2;
Authors: Chen H, Li S, Hu Y, Cai L, Jiang Q, Tong R, Zang Z, Chen G
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 multi-pharmacophore-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.
PMID: 26632439 [PubMed - as supplied by publisher]

Source: Combinatorial Chemistry and High Throughput Screening - December 2, 2015 Category: Chemistry Authors: Chen H, Li S, Hu Y, Cai L, Jiang Q, Tong R, Zang Z, Chen G Tags: Comb Chem High Throughput Screen Source Type: research