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.
Keywords: Pharmacophore, molecular docking, molecular dynamics simulation, virtual screening, Rho kinases 1 (ROCK1).
Combinatorial Chemistry & High Throughput Screening
Title:An Integrated In Silico Method to Discover Novel Rock1 Inhibitors: Multi- Complex-Based Pharmacophore, Molecular Dynamics Simulation and Hybrid Protocol Virtual Screening
Volume: 19 Issue: 1
Author(s): Haining Chen, Sijia Li, Yajiao Hu, Guo Chen, Qinglin Jiang, Rongsheng Tong, Zhihe Zang and Lulu Cai
Affiliation:
Keywords: 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.
Export Options
About this article
Cite this article as:
Chen Haining, Li Sijia, Hu Yajiao, Chen Guo, Jiang Qinglin, Tong Rongsheng, Zang Zhihe and Cai Lulu, An Integrated In Silico Method to Discover Novel Rock1 Inhibitors: Multi- Complex-Based Pharmacophore, Molecular Dynamics Simulation and Hybrid Protocol Virtual Screening, Combinatorial Chemistry & High Throughput Screening 2016; 19 (1) . https://dx.doi.org/10.2174/1386207319666151203001946
DOI https://dx.doi.org/10.2174/1386207319666151203001946 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
Call for Papers in Thematic Issues
Artificial Intelligence Methods for Biomedical, Biochemical and Bioinformatics Problems
Recently, a large number of technologies based on artificial intelligence have been developed and applied to solve a diverse range of problems in the areas of biomedical, biochemical and bioinformatics problems. By utilizing powerful computing resources and massive amounts of data, methods based on artificial intelligence can significantly improve the ...read more
Eco-friendly Agents for Biological Control of Pathogenic Diseases
The discovery of an alternative biological approach to disease management includes work on medicinal products derived from natural sources as a starting point for the development of eco-friendly agents for these diseases and the injuries they cause, as well as reducing human contact with hazardous chemicals and their residues. We ...read more
Emerging trends in diseases mechanisms, noble drug targets and therapeutic strategies: focus on immunological and inflammatory disorders
Recently infectious and inflammatory diseases have been a key concern worldwide due to tremendous morbidity and mortality world Wide. Recent, nCOVID-9 pandemic is a good example for the emerging infectious disease outbreak. The world is facing many emerging and re-emerging diseases out breaks at present however, there is huge lack ...read more
Exploring Spectral Graph Theory in Combinatorial Chemistry
Scope of the Thematic Issue: Combinatorial chemistry involves the synthesis and analysis of a large number of diverse compounds simultaneously. Traditional methods rely on brute force experimentation, which can be time-consuming and resource-intensive. Spectral Graph Theory, a branch of mathematics dealing with the properties of graphs in relation to the ...read more
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
Related Articles
-
Resveratrol and Its Analogues: Promising Antitumor Agents
Anti-Cancer Agents in Medicinal Chemistry Therapeutic Potential of Nitrate Esters of Commonly Used Drugs
Current Topics in Medicinal Chemistry Nitric Oxide-Derived Oxidants with a Focus on Peroxynitrite: Molecular Targets,Cellular Responses and Therapeutic Implications
Current Pharmaceutical Design Berberine Ameliorates Cognitive Impairment by Regulating Microglial Polarization and Increasing Expression of Anti-inflammatory Factors following Permanent Bilateral Common Carotid Artery Occlusion in Rats
CNS & Neurological Disorders - Drug Targets Ventilation During Pediatric CPR
Current Pediatric Reviews Macrophage Polarization as a Therapeutic Target in Myocardial Infarction
Current Drug Targets In vivo Optical Molecular Imaging of Cardiovascular Diseases: Long Road Ahead
Current Molecular Imaging (Discontinued) Potential Biomarkers for Depression Associated with Coronary Artery Disease: A Critical Review
Current Molecular Medicine Interactive Effect of Cigarette Smoking and Gene Variants for Predisposing to Cardiovascular Disease
Current Pharmaceutical Design Potential Therapeutic Benefits of Dipyridamole in COVID-19 Patients
Current Pharmaceutical Design The Role of the Endothelium in Premature Atherosclerosis: Molecular Mechanisms
Current Medicinal Chemistry Thymoquinone: Major Molecular Targets, Prominent Pharmacological Actions and Drug Delivery Concerns
Current Bioactive Compounds Angiogenesis as Risk Factor for Plaque Vulnerability
Current Pharmaceutical Design Antinociceptive and Anti-Inflammatory Like Effects of <i>Berberis baluchistanica</i>
Current Molecular Pharmacology Pharmacological Properties and Therapeutic Potential of Naringenin: A Citrus Flavonoid of Pharmaceutical Promise
Current Pharmaceutical Design Pharmaceutical Polymeric Nanoparticles Prepared by the Double Emulsion- Solvent Evaporation Technique
Recent Patents on Drug Delivery & Formulation Antiplatelet and Antithrombin Strategies in Acute Coronary Syndrome: State-Of-The-Art Review
Current Cardiology Reviews Biodegradable and Bioabsorbable Stents
Current Pharmaceutical Design Pleiotropic Beneficial Effects of Epigallocatechin Gallate, Quercetin and Delphinidin on Cardiovascular Diseases Associated with Endothelial Dysfunction
Cardiovascular & Hematological Agents in Medicinal Chemistry Is Targeting microRNAs the Philosopher’s Stone for Vascular Disease?
Current Vascular Pharmacology