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

Author(s): Haining Chen, Sijia Li, Yajiao Hu, Guo Chen, Qinglin Jiang, Rongsheng Tong, Zhihe Zang, Lulu Cai

Journal Name: Combinatorial Chemistry & High Throughput Screening
Accelerated Technologies for Biotechnology, Bioassays, Medicinal Chemistry and Natural Products Research

Volume 19 , Issue 1 , 2016

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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.

Keywords: Pharmacophore, molecular docking, molecular dynamics simulation, virtual screening, Rho kinases 1 (ROCK1).

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Article Details

Year: 2016
Page: [36 - 50]
Pages: 15
DOI: 10.2174/1386207319666151203001946

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