Cargando…

High-Throughput Docking and Molecular Dynamics Simulations towards the Identification of Potential Inhibitors against Human Coagulation Factor XIIa

Human coagulation factor XIIa (FXIIa) is a trypsin-like serine protease that is involved in pathologic thrombosis. As a potential target for designing safe anticoagulants, FXIIa has received a great deal of interest in recent years. In the present study, we employed virtual high-throughput screening...

Descripción completa

Detalles Bibliográficos
Autores principales:	Xu, Dongfang, Xue, Guangpu, Peng, Bangya, Feng, Zanjie, Lu, Hongling, Gong, Lihu
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Hindawi 2020
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7261338/ https://www.ncbi.nlm.nih.gov/pubmed/32549905 http://dx.doi.org/10.1155/2020/2852051

Ejemplares similares

Supercomputer Search for the New Inhibitors of the Coagulation Factor XIIa
por: Sulimov, A. V., et al.
Publicado: (2022)

New Blood Coagulation Factor XIIa Inhibitors: Molecular Modeling, Synthesis, and Experimental Confirmation
por: Tashchilova, Anna, et al.
Publicado: (2022)

The Coagulation Factor XIIa Inhibitor rHA-Infestin-4 Improves Outcome after Cerebral Ischemia/Reperfusion Injury in Rats
por: Krupka, Jennifer, et al.
Publicado: (2016)

New Infestin-4 Mutants with Increased Selectivity against Factor XIIa
por: Kolyadko, Vladimir N., et al.
Publicado: (2015)

Microscale Parallel Synthesis of Acylated Aminotriazoles Enabling the Development of Factor XIIa and Thrombin Inhibitors
por: Platte, Simon, et al.
Publicado: (2021)

Alleviation of secondary brain injury, posttraumatic inflammation, and brain edema formation by inhibition of factor XIIa
por: Hopp, Sarah, et al.
Publicado: (2017)

The effects of two types of renin-angiotensin system inhibitors on the hypertension induced by new pressor protein associated with beta-factor XIIa in rats
por: Pejhan, Akbar, et al.
Publicado: (2020)

Pharmacological Inhibition of Factor XIIa Attenuates Abdominal Aortic Aneurysm, Reduces Atherosclerosis, and Stabilizes Atherosclerotic Plaques
por: Searle, Amy K., et al.
Publicado: (2021)

Regulation of Complement and Contact System Activation via C1 Inhibitor Potentiation and Factor XIIa Activity Modulation by Sulfated Glycans – Structure-Activity Relationships
por: Schoenfeld, Ann-Kathrin, et al.
Publicado: (2016)

Identification of PARN nuclease activity inhibitors by computational-based docking and high-throughput screening
por: Huynh, Thao Ngoc, et al.
Publicado: (2023)

Network pharmacology and molecular docking elucidate potential mechanisms of Eucommia ulmoides in hepatic ischemia–reperfusion injury
por: Ma, Xuan, et al.
Publicado: (2023)

Lundep, a Sand Fly Salivary Endonuclease Increases Leishmania Parasite Survival in Neutrophils and Inhibits XIIa Contact Activation in Human Plasma
por: Chagas, Andrezza C., et al.
Publicado: (2014)

Perspectives on High-Throughput Ligand/Protein Docking With Martini MD Simulations
por: Souza, Paulo C. T., et al.
Publicado: (2021)

High-Throughput Screening and Identification of Human Adenovirus Type 5 Inhibitors
por: Wen, Xiaojing, et al.
Publicado: (2021)

Identification of novel PTPRQ phosphatase inhibitors based on the virtual screening with docking simulations
por: Park, Hwangseo, et al.
Publicado: (2013)

High-throughput analysis of DNA repair in microplates towards identification of inhibitors
por: Kamiya, Hiroyuki
Publicado: (2020)

A specific plasminogen activator inhibitor‐1 antagonist derived from inactivated urokinase
por: Gong, Lihu, et al.
Publicado: (2016)

Identification of Inhibitor Binding Site in Human Sirtuin 2 Using Molecular Docking and Dynamics Simulations
por: Sakkiah, Sugunadevi, et al.
Publicado: (2013)

Identification of Novel Aldose Reductase Inhibitors from Spices: A Molecular Docking and Simulation Study
por: Antony, Priya, et al.
Publicado: (2015)

Identification of Natural Compounds of the Apple as Inhibitors against Cholinesterase for the Treatment of Alzheimer’s Disease: An In Silico Molecular Docking Simulation and ADMET Study
por: Jamal, Qazi Mohammad Sajid, et al.
Publicado: (2023)

Identification of Novel Src Inhibitors: Pharmacophore-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations
por: Zhang, Yi, et al.
Publicado: (2020)

Assessment of the protein interaction between coagulation factor XII and corn trypsin inhibitor by molecular docking and biochemical validation
por: Hamad, B. K., et al.
Publicado: (2017)

Hydroxybenzoic Acids as Acetylcholinesterase Inhibitors: Calorimetric and Docking Simulation Studies
por: Budryn, Grażyna, et al.
Publicado: (2022)

Based on the Virtual Screening of Multiple Pharmacophores, Docking and Molecular Dynamics Simulation Approaches toward the Discovery of Novel HPPD Inhibitors
por: Fu, Ying, et al.
Publicado: (2020)

Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors
por: Ferreira, Rafaela S., et al.
Publicado: (2010)

Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer's Disorders Using Molecular Docking and Molecular Dynamics Simulation
por: Seniya, Chandrabhan, et al.
Publicado: (2014)

Identification of natural compounds as SARS-CoV-2 inhibitors via molecular docking and molecular dynamic simulation
por: Han, Tiantian, et al.
Publicado: (2023)

Target identification for repurposed drugs active against SARS-CoV-2 via high-throughput inverse docking
por: Ribone, Sergio R., et al.
Publicado: (2021)

Molecular Dockings and Molecular Dynamics Simulations Reveal the Potency of Different Inhibitors against Xanthine Oxidase
por: Pan, Yue, et al.
Publicado: (2021)

Molecular dynamics simulation analysis of the beta amyloid peptide with docked inhibitors
por: Aloufi, Bandar, et al.
Publicado: (2022)

Computational exploration of novel ROCK2 inhibitors for cardiovascular disease management; insights from high-throughput virtual screening, molecular docking, DFT and MD simulation
por: Ali, Iqra, et al.
Publicado: (2023)

Identification of small molecule inhibitors against UBE2C by using docking studies
por: Sabitha, Kesavan, et al.
Publicado: (2012)

In-vitro high-throughput library screening—Kinetics and molecular docking studies of potent inhibitors of α-glucosidase
por: Ali, Majid, et al.
Publicado: (2023)

In silico approach towards the identification of potential inhibitors from Curcuma amada Roxb against H. pylori: ADMET screening and molecular docking studies
por: Divyashri, G, et al.
Publicado: (2021)

Towards accurate high-throughput ligand affinity prediction by exploiting structural ensembles, docking metrics and ligand similarity
por: Schneider, Melanie, et al.
Publicado: (2020)

High-Throughput Docking Using Quantum Mechanical Scoring
por: Cavasotto, Claudio N., et al.
Publicado: (2020)

Identification of Natural Inhibitors Against SARS-CoV-2 Drugable Targets Using Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Approach
por: Kushwaha, Prem Prakash, et al.
Publicado: (2021)

An integrative docking and simulation-based approach towards the development of epitope-based vaccine against enterotoxigenic Escherichia coli
por: Khan, Fariya, et al.
Publicado: (2021)

Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation
por: Keretsu, Seketoulie, et al.
Publicado: (2020)

Docking simulation between HIV peptidase inhibitors and Trypanosoma cruzi aspartyl peptidase
por: Castilho, Vanessa V. S., et al.
Publicado: (2018)

Cannot write session to /tmp/vufind_sessions/sess_4jm32ucuhohkvkmssuv9esmnp0