Cargando…

Structural and Dynamics Perspectives on the Binding of Substrate and Inhibitors in Mycobacterium tuberculosis DHFR

Dihydrofolate reductase (DHFR), an essential enzyme in the folate pathway, is a potential target for new anti-tuberculosis drugs. Fifteen crystal structures of Mycobacterium tuberculosis DHFR complexed with NADPH and various inhibitors are available in the RCSB Protein Data Bank, but none of them is...

Descripción completa

Detalles Bibliográficos
Autores principales:	Sittikornpaiboon, Pimonluck, Toochinda, Pisanu, Lawtrakul, Luckhana
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2017
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5620518/ https://www.ncbi.nlm.nih.gov/pubmed/28914808 http://dx.doi.org/10.3390/scipharm85030031

Ejemplares similares

Theoretical Investigation of the Enantioselective Complexations between pfDHFR and Cycloguanil Derivatives
por: Kulatee, Suriyawut, et al.
Publicado: (2017)

Molecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous Solution
por: Jitapunkul, Kulpavee, et al.
Publicado: (2021)

Structural Investigation of Beta-Cyclodextrin Complexes with Cannabidiol and Delta-9-Tetrahydrocannabinol in 1:1 and 2:1 Host-Guest Stoichiometry: Molecular Docking and Density Functional Calculations
por: Triamchaisri, Nat, et al.
Publicado: (2023)

Host-Guest Interactions of Plumbagin with β-Cyclodextrin, Dimethyl-β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin: Semi-Empirical Quantum Mechanical PM6 and PM7 Methods
por: Srihakulung, Ornin, et al.
Publicado: (2018)

The identification of novel Mycobacterium tuberculosis DHFR inhibitors and the investigation of their binding preferences by using molecular modelling
por: Hong, Wei, et al.
Publicado: (2015)

Influence of Ethanol as a Co-Solvent in Cyclodextrin Inclusion Complexation: A Molecular Dynamics Study
por: Boonyarattanakalin, Kanokthip, et al.
Publicado: (2015)

Predicting Complexation Thermodynamic Parameters of β-Cyclodextrin with Chiral Guests by Using Swarm Intelligence and Support Vector Machines
por: Prakasvudhisarn, Chakguy, et al.
Publicado: (2009)

DHFR Mutants Modulate Their Synchronized Dynamics with the Substrate by Shifting Hydrogen Bond Occupancies
por: Cetin, Ebru, et al.
Publicado: (2022)

Selective Non-toxics Inhibitors Targeting DHFR for Tuberculosis and Cancer Therapy: Pharmacophore Generation and Molecular Dynamics Simulation
por: Haddoumi, Ghyzlane EL, et al.
Publicado: (2023)

Hypothesis-Driven, Structure-Based Design in Photopharmacology: The Case of eDHFR Inhibitors
por: Kobauri, Piermichele, et al.
Publicado: (2022)

Structural Basis of Glycerophosphodiester Recognition by the Mycobacterium tuberculosis Substrate-Binding Protein UgpB
por: Fenn, Jonathan S., et al.
Publicado: (2019)

Molecular docking studies on DMDP derivatives as human DHFR inhibitors
por: Srivastava, Vivek, et al.
Publicado: (2008)

DHFR Inhibitors: Reading the Past for Discovering Novel Anticancer Agents
por: Raimondi, Maria Valeria, et al.
Publicado: (2019)

Inhibitors of Mycobacterium tuberculosis EgtD target both substrate binding sites to limit hercynine production
por: Sudasinghe, Thanuja D., et al.
Publicado: (2021)

Structure of Mycobacterium tuberculosis phosphatidylinositol phosphate synthase reveals mechanism of substrate binding and metal catalysis
por: Grāve, Kristīne, et al.
Publicado: (2019)

Ligand Binding and Circular Permutation Modify Residue Interaction Network in DHFR
por: Hu, Zengjian, et al.
Publicado: (2007)

Heparin-binding Hemagglutinin of Mycobacterium tuberculosis Is an Inhibitor of Autophagy
por: Zheng, Qing, et al.
Publicado: (2017)

Structural insights into the substrate-binding proteins Mce1A and Mce4A from Mycobacterium tuberculosis
por: Asthana, Pooja, et al.
Publicado: (2021)

Substrate-analogue complex structure of Mycobacterium tuberculosis decaprenyl diphosphate synthase
por: Ko, Tzu-Ping, et al.
Publicado: (2019)

Concentration‐QT modelling of the novel DHFR inhibitor P218 in healthy male volunteers
por: Täubel, Jӧrg, et al.
Publicado: (2021)

Fighting Antibiotic Resistance: New Pyrimidine-Clubbed Benzimidazole Derivatives as Potential DHFR Inhibitors
por: Haque, M. Akiful, et al.
Publicado: (2023)

Synthesis, Biological Activity, and Molecular Dynamics Study of Novel Series of a Trimethoprim Analogs as Multi-Targeted Compounds: Dihydrofolate Reductase (DHFR) Inhibitors and DNA-Binding Agents
por: Wróbel, Agnieszka, et al.
Publicado: (2021)

Kinetic Barrier to Enzyme Inhibition Is Manipulated by Dynamical Local Interactions in E. coli DHFR
por: Cetin, Ebru, et al.
Publicado: (2023)

Regulation of eDHFR-tagged proteins with trimethoprim PROTACs
por: Etersque, Jean M., et al.
Publicado: (2023)

Discovery of new non-pyrimidine scaffolds as Plasmodium falciparum DHFR inhibitors by fragment-based screening
por: Hoarau, Marie, et al.
Publicado: (2021)

A False Alarm Reduction Method for a Gas Sensor Based Electronic Nose
por: Rahman, Mohammad Mizanur, et al.
Publicado: (2017)

Crystal structures of Mycobacterium tuberculosis HspAT and ArAT reveal structural basis of their distinct substrate specificities
por: Nasir, Nazia, et al.
Publicado: (2016)

Slipknot or Crystallographic Error: A Computational Analysis of the Plasmodium falciparum DHFR Structural Folds
por: Tata, Rolland B., et al.
Publicado: (2022)

Inhibitors of pantothenate synthetase of Mycobacterium tuberculosis – a medicinal chemist perspective
por: Suresh, Amaroju, et al.
Publicado: (2020)

Substrate recognition and cryo-EM structure of the ribosome-bound TAC toxin of Mycobacterium tuberculosis
por: Mansour, Moise, et al.
Publicado: (2022)

Mycobacterium tuberculosis RecG binds and unwinds model DNA substrates with a preference for Holliday junctions
por: Zegeye, Ephrem Debebe, et al.
Publicado: (2012)

Novel phytochemical–antibiotic conjugates as multitarget inhibitors of Pseudomononas aeruginosa GyrB/ParE and DHFR
por: Jayaraman, Premkumar, et al.
Publicado: (2013)

Identification of Active Compounds against Melanoma Growth by Virtual Screening for Non-Classical Human DHFR Inhibitors
por: Vásquez, Andrés Felipe, et al.
Publicado: (2022)

Concurrence of Plasmodium falciparum dhfr and crt mutations in northern Ghana
por: Mockenhaupt, Frank P, et al.
Publicado: (2005)

Proton transfer activity of the reconstituted Mycobacterium tuberculosis MmpL3 is modulated by substrate mimics and inhibitors
por: Stevens, Casey M., et al.
Publicado: (2022)

The DNA-binding network of Mycobacterium tuberculosis
por: Minch, Kyle J., et al.
Publicado: (2015)

Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds
por: Makowska-Grzyska, Magdalena, et al.
Publicado: (2015)

Differentiating the roles of Mycobacterium tuberculosis substrate binding proteins, FecB and FecB2, in iron uptake
por: de Miranda, Rodger, et al.
Publicado: (2023)

Mycobacterium tuberculosis Malate Synthase Structures with Fragments Reveal a Portal for Substrate/Product Exchange
por: Huang, Hsiao-Ling, et al.
Publicado: (2016)

Discovery of a Novel Inhibitor Structure of Mycobacterium tuberculosis Isocitrate Lyase
por: Duan, Changyuan, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_4b06ubpm1vcqqv0elq66g65a71