Cargando…

Pharmacophore and Molecular Docking Guided 3D-QSAR Study of Bacterial Enoyl-ACP Reductase (FabI) Inhibitors

Enoyl acyl carrier protein (ACP) reductase (FabI) is a potential target for the development of antibacterial agents. Three-dimensional quantitative structure-activity relationships (3D-QSAR) for substituted formamides series of FabI inhibitors were investigated using comparative molecular field anal...

Descripción completa

Detalles Bibliográficos
Autores principales:	Lu, Xiaoyun, Lv, Man, Huang, Kun, Ding, Ke, You, Qidong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Molecular Diversity Preservation International (MDPI) 2012
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3397485/ https://www.ncbi.nlm.nih.gov/pubmed/22837653 http://dx.doi.org/10.3390/ijms13066620

Ejemplares similares

Correlating drug–target kinetics and in vivo pharmacodynamics: long residence time inhibitors of the FabI enoyl-ACP reductase
por: Daryaee, Fereidoon, et al.
Publicado: (2016)

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

Determination of the Crystal Structure and Active Residues of FabV, the Enoyl-ACP Reductase from Xanthomonas oryzae
por: Li, He, et al.
Publicado: (2011)

Bacterial Enoyl-Reductases: The Ever-Growing List of Fabs, Their Mechanisms and Inhibition
por: Hopf, Fernanda S. M., et al.
Publicado: (2022)

Mutations upstream of fabI in triclosan resistant Staphylococcus aureus strains are associated with elevated fabI gene expression
por: Grandgirard, Denis, et al.
Publicado: (2015)

In vivo evaluation of Clostridioides difficile enoyl-ACP reductase II (FabK) Inhibition by phenylimidazole unveils a promising narrow-spectrum antimicrobial strategy
por: Dureja, Chetna, et al.
Publicado: (2023)

Pyrrolyl Pyrazoline Carbaldehydes as Enoyl-ACP Reductase Inhibitors: Design, Synthesis and Antitubercular Activity
por: Dixit, Sheshagiri R., et al.
Publicado: (2017)

Unsaturated fatty acid synthesis in Enterococcus faecalis requires a specific enoyl‐ACP reductase
por: Dong, Huijuan, et al.
Publicado: (2022)

Structure-based identification of novel inhibitors targeting the enoyl-ACP reductase enzyme of Acinetobacter baumannii
por: Khan, Shama, et al.
Publicado: (2023)

Nonactive-Site Mutations in S. aureus FabI That Induce Triclosan Resistance
por: Demissie, Robel, et al.
Publicado: (2020)

A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA
por: Li, Huei-Jiun, et al.
Publicado: (2014)

In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA)
por: Pinzi, Luca, et al.
Publicado: (2019)

Functional Characterization of Triclosan-Resistant Enoyl-acyl-carrier Protein Reductase (FabV) in Pseudomonas aeruginosa
por: Huang, Yong-Heng, et al.
Publicado: (2016)

Molecular Modelling Study and Antibacterial Evaluation of Diphenylmethane Derivatives as Potential FabI Inhibitors
por: Hasan, Shaima, et al.
Publicado: (2023)

Functional, thermodynamics, structural and biological studies of in silico-identified inhibitors of Mycobacterium tuberculosis enoyl-ACP(CoA) reductase enzyme
por: Martinelli, Leonardo K. B., et al.
Publicado: (2017)

Implementation of permeation rules leads to a FabI inhibitor with activity against Gram-negative pathogens
por: Parker, Erica N., et al.
Publicado: (2019)

1233. Identification of Novel Inhibitors of Clostridioides difficile Enoyl-Reductase II (FabK) by High-Throughput Virtual and Experimental Screening
por: Wahrmund, Rebecca D, et al.
Publicado: (2020)

Staphylococcus aureus but not Listeria monocytogenes adapt to triclosan and adaptation correlates with increased fabI expression and agr deficiency
por: Nielsen, Lene Nørby, et al.
Publicado: (2013)

Meleagrin, a New FabI Inhibitor from Penicillium chryosogenum with at Least One Additional Mode of Action
por: Zheng, Chang Ji, et al.
Publicado: (2013)

Observed crowding effects on Mycobacterium tuberculosis 2-trans-enoyl-ACP (CoA) reductase enzyme activity are not due to excluded volume only
por: Rotta, Mariane, et al.
Publicado: (2017)

Drug-likeness prediction of designed analogues of isoniazid standard targeting FabI enzyme regulation from P. falciparum
por: Pandey, Anil Kumar, et al.
Publicado: (2019)

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

Aqueous Molecular Dynamics Simulations of the M. tuberculosis Enoyl-ACP Reductase-NADH System and Its Complex with a Substrate Mimic or Diphenyl Ethers Inhibitors
por: da Silva Lima, Camilo Henrique, et al.
Publicado: (2015)

Synthesis and Antimicrobial Activity Screening of Piperazines Bearing N,N′-Bis(1,3,4-thiadiazole) Moiety as Probable Enoyl-ACP Reductase Inhibitors
por: Omar, Alaa Z., et al.
Publicado: (2022)

Substructural QSAR approaches and topological pharmacophores.
por: Franke, R, et al.
Publicado: (1985)

A novel 3‐oxoacyl‐ACP reductase (FabG3) is involved in the xanthomonadin biosynthesis of Xanthomonas campestris pv. campestris
por: Yu, Yonghong, et al.
Publicado: (2019)

Escherichia coli FabG 3-ketoacyl-ACP reductase proteins lacking the assigned catalytic triad residues are active enzymes
por: Hu, Zhe, et al.
Publicado: (2021)

Pharmacokinetics, pharmacodynamics and efficacy of novel FabI inhibitor AFN-1252 against MSSA and MRSA in the murine thigh infection model
por: Banevicius, Mary A, et al.
Publicado: (2013)

Shewanella oneidensis FabB: A β-ketoacyl-ACP Synthase That Works with C16:1-ACP
por: Luo, Qixia, et al.
Publicado: (2016)

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

Activity of AFN-1252, a novel FabI inhibitor, against Staphylococcus aureus in an in vitro pharmacodynamic model simulating human pharmacokinetics
por: Tsuji, Brian T, et al.
Publicado: (2013)

In vitro activity (MICs and rate of kill) of AFN-1252, a novel FabI inhibitor, in the presence of serum and in combination with other antibiotics
por: Kaplan, Nachum, et al.
Publicado: (2013)

Ligand‐ and Structure‐Based Approaches of Escherichia coli FabI Inhibition by Triclosan Derivatives: From Chemical Similarity to Protein Dynamics Influence
por: Kronenberger, Thales, et al.
Publicado: (2019)

Synthesis, Molecular Docking Study, and Biological Evaluation of New 4-(2,5-Dimethyl-1H-pyrrol-1-yl)-N’-(2-(substituted)acetyl)benzohydrazides as Dual Enoyl ACP Reductase and DHFR Enzyme Inhibitors
por: Mahnashi, Mater H., et al.
Publicado: (2023)

Expression, purification and preliminary crystallographic analysis of the Toxoplasma gondii enoyl reductase
por: Muench, Stephen P., et al.
Publicado: (2006)

Prediction of Novel Anoctamin1 (ANO1) Inhibitors Using 3D-QSAR Pharmacophore Modeling and Molecular Docking
por: Lee, Yoon Hyeok, et al.
Publicado: (2018)

Combined Pharmacophore Modeling, 3D-QSAR, Homology Modeling and Docking Studies on CYP11B1 Inhibitors
por: Yu, Rui, et al.
Publicado: (2015)

Structure-Based Design and Pharmacophore-Based Virtual Screening of Combinatorial Library of Triclosan Analogues Active against Enoyl-Acyl Carrier Protein Reductase of Plasmodium falciparum with Favourable ADME Profiles
por: Bieri, Cecile, et al.
Publicado: (2023)

Molecular Docking, Pharmacophore, and 3D-QSAR Approach: Can Adenine Derivatives Exhibit Significant Inhibitor Towards Ebola Virus?
por: Rai, Amit, et al.
Publicado: (2017)

Pharmacophore model, docking, QSAR, and molecular dynamics simulation studies of substituted cyclic imides and herbal medicines as COX-2 inhibitors
por: Moussa, Nathalie, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_bsf4in3ep326jgdl9ecu665s7k