Cargando…

Insights into the Structural Requirements of 2(S)-Amino-6-Boronohexanoic Acid Derivatives as Arginase I Inhibitors: 3D-QSAR, Docking, and Interaction Fingerprint Studies

Human arginase I (hARGI) is an important enzyme involved in the urea cycle; its overexpression has been associated to cardiovascular and cerebrovascular diseases. In the last years, several congeneric sets of hARGI inhibitors have been reported with possible beneficial roles for the cardiovascular s...

Descripción completa

Detalles Bibliográficos
Autores principales:	Velázquez-Libera, José Luis, Navarro-Retamal, Carlos, Caballero, Julio
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6213053/ https://www.ncbi.nlm.nih.gov/pubmed/30274146 http://dx.doi.org/10.3390/ijms19102956

Ejemplares similares

Docking, Interaction Fingerprint, and Three-Dimensional Quantitative Structure–Activity Relationship (3D-QSAR) of Sigma1 Receptor Ligands, Analogs of the Neuroprotective Agent RC-33
por: Velázquez-Libera, José Luis, et al.
Publicado: (2019)

Structural Requirements of N-alpha-Mercaptoacetyl Dipeptide (NAMdP) Inhibitors of Pseudomonas Aeruginosa Virulence Factor LasB: 3D-QSAR, Molecular Docking, and Interaction Fingerprint Studies
por: Velázquez-Libera, José Luis, et al.
Publicado: (2019)

Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA
por: Mena-Ulecia, Karel, et al.
Publicado: (2015)

Insights into the Interactions between Maleimide Derivates and GSK3β Combining Molecular Docking and QSAR
por: Quesada-Romero, Luisa, et al.
Publicado: (2014)

Flavonoids as CDK1 Inhibitors: Insights in Their Binding Orientations and Structure-Activity Relationship
por: Navarro-Retamal, Carlos, et al.
Publicado: (2016)

Computational study of the binding orientation and affinity of noncovalent inhibitors of the papain-like protease (PLpro) from SARS-CoV-1 considering the protein flexibility by using molecular dynamics and cross-docking
por: Castillo-Campos, Luis, et al.
Publicado: (2023)

Cinnamide Derivatives as Mammalian Arginase Inhibitors: Synthesis, Biological Evaluation and Molecular Docking
por: Pham, Thanh-Nhat, et al.
Publicado: (2016)

3D-QSAR and docking studies of flavonoids as potent Escherichia coli inhibitors
por: Fang, Yajing, et al.
Publicado: (2016)

Antiprotozoal Nitazoxanide Derivatives: Synthesis, Bioassays and QSAR Study Combined with Docking for Mechanistic Insight
por: Scior, Thomas, et al.
Publicado: (2015)

Combined Pharmacophore Modeling, Docking, and 3D-QSAR Studies of PLK1 Inhibitors
por: Lu, Shuai, et al.
Publicado: (2011)

QSAR and molecular docking for the search of AOX inhibitors: a rational drug discovery approach
por: Rosell-Hidalgo, Alicia, et al.
Publicado: (2020)

Synthesis, characterized, QSAR studies and molecular docking of some phosphonates as COVID-19 inhibitors
por: Gholivand, Khodayar, et al.
Publicado: (2022)

Considerations for Docking of Selective Angiotensin-Converting Enzyme Inhibitors
por: Caballero, Julio
Publicado: (2020)

Docking based 3D-QSAR studies applied at the BRAF inhibitors to understand the binding mechanism
por: Mahmood, Uzma, et al.
Publicado: (2012)

Development of Dual Inhibitors against Alzheimer's Disease Using Fragment-Based QSAR and Molecular Docking
por: Goyal, Manisha, et al.
Publicado: (2014)

A combined 3D-QSAR and docking studies for the In-silico prediction of HIV-protease inhibitors
por: Ul-Haq, Zaheer, et al.
Publicado: (2013)

3D-QSAR, Molecular Docking, and MD Simulations of Anthraquinone Derivatives as PGAM1 Inhibitors
por: Wang, Yuwei, et al.
Publicado: (2021)

Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches
por: Cabrera, Nicolás, et al.
Publicado: (2022)

QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CL(pro) inhibitors
por: Soleymani, Niousha, et al.
Publicado: (2023)

QSAR and molecular docking studies on designing potent inhibitors of SARS-CoVs main protease
por: Song, Fucheng, et al.
Publicado: (2023)

Pharmacophore and Molecular Docking Guided 3D-QSAR Study of Bacterial Enoyl-ACP Reductase (FabI) Inhibitors
por: Lu, Xiaoyun, et al.
Publicado: (2012)

Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints
por: Horvath, D
Publicado: (2008)

QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
por: Cortés-Ciriano, Isidro, et al.
Publicado: (2020)

2-Amino Thiazole Derivatives as Prospective Aurora Kinase Inhibitors against Breast Cancer: QSAR, ADMET Prediction, Molecular Docking, and Molecular Dynamic Simulation Studies
por: Bathula, Sivakumar, et al.
Publicado: (2023)

2D-QSAR and docking study of a series of coumarin derivatives as inhibitors of CDK (anticancer activity) with an application of the molecular docking method
por: Kasmi, Rania, et al.
Publicado: (2020)

Quinazoline analogues as cytotoxic agents; QSAR, docking, and in silico studies
por: Emami, Leila, et al.
Publicado: (2021)

Combined 3D-QSAR and Docking Modelling Study on Indolocarbazole Series Compounds as Tie-2 Inhibitors
por: Tian, Yuanxin, et al.
Publicado: (2011)

3D-QSAR, Molecular Docking and Molecular Dynamics Simulation of Pseudomonas aeruginosa LpxC Inhibitors
por: Zuo, Ke, et al.
Publicado: (2017)

QSAR analysis and molecular docking simulation of norepinephrine transporter (NET) inhibitors as anti-psychotic therapeutic agents
por: Olasupo, Sabitu Babatunde, et al.
Publicado: (2019)

Use of QSAR Global Models and Molecular Docking for Developing New Inhibitors of c-src Tyrosine Kinase
por: Ancuceanu, Robert, et al.
Publicado: (2019)

Combined 3D-QSAR, molecular docking and dynamics simulations studies to model and design TTK inhibitors
por: Ashraf, Noureen, et al.
Publicado: (2022)

QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping
por: Škuta, C., et al.
Publicado: (2020)

2D-QSAR and 3D-QSAR Analyses for EGFR Inhibitors
por: Zhao, Manman, et al.
Publicado: (2017)

Energetic differences between non-domain-swapped and domain-swapped chain connectivities in the K2P potassium channel TRAAK
por: Navarro-Retamal, Carlos, et al.
Publicado: (2018)

Arginase Inhibitor in the Pharmacological Correction of Endothelial Dysfunction
por: Pokrovskiy, Mihail V., et al.
Publicado: (2011)

QSAR and Docking Studies on Capsazepine Derivatives for Immunomodulatory and Anti-Inflammatory Activity
por: Shukla, Aparna, et al.
Publicado: (2014)

Quantitative Structure‐activity Relationship (QSAR) Models for Docking Score Correction
por: Fukunishi, Yoshifumi, et al.
Publicado: (2016)

Classical QSAR and Docking Simulation of 4-Pyridone Derivatives for Their Antimalarial Activity
por: Flores-Sumoza, Máryury, et al.
Publicado: (2018)

Lipoxygenase Inhibition Activity of Coumarin Derivatives—QSAR and Molecular Docking Study
por: Lončarić, Melita, et al.
Publicado: (2020)

QSAR and Molecular Docking Studies of Oxadiazole-Ligated Pyrrole Derivatives as Enoyl-ACP (CoA) Reductase Inhibitors
por: Asgaonkar, Kalyani D., et al.
Publicado: (2014)

Cannot write session to /tmp/vufind_sessions/sess_kgbt4ofdqjp870i5dsg3crns9n