Key Structures and Interactions for Binding of Mycobacterium tuberculosis Protein Kinase B Inhibitors from Molecular Dynamics Simulation.

scientific article published on 24 November 2014

Key Structures and Interactions for Binding of Mycobacterium tuberculosis Protein Kinase B Inhibitors from Molecular Dynamics Simulation. is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1111/CBDD.12465
P698PubMed publication ID25354564
P5875ResearchGate publication ID267627942

P50authorSupa HannongbuaQ42871449
P2093author name stringStephan Irle
Peter Wolschann
Patchreenart Saparpakorn
Pornpan Pungpo
Auradee Punkvang
Pharit Kamsri
P2860cites workThe Envelope of MycobacteriaQ22241995
THE STRUCTURAL BIOLOGY OF TYPE II FATTY ACID BIOSYNTHESISQ22255655
Comparison of simple potential functions for simulating liquid waterQ26778447
Structure of Mycobacterium tuberculosis PknB supports a universal activation mechanism for Ser/Thr protein kinasesQ27640360
Crystal structure of the catalytic domain of the PknB serine/threonine kinase from Mycobacterium tuberculosisQ27640365
Targeting tuberculosis and malaria through inhibition of Enoyl reductase: compound activity and structural dataQ27640586
Inhibition of the Mycobacterium tuberculosis enoyl acyl carrier protein reductase InhA by arylamidesQ27647576
Triclosan Derivatives: Towards Potent Inhibitors of Drug-Sensitive and Drug-ResistantMycobacterium tuberculosisQ27653366
Crystal structure and function of the isoniazid target of Mycobacterium tuberculosisQ27730411
Modification of the NADH of the isoniazid target (InhA) from Mycobacterium tuberculosisQ27748759
The Amber biomolecular simulation programsQ27860745
Genes required for mycobacterial growth defined by high density mutagenesisQ27976512
Antibacterial targets in fatty acid biosynthesisQ28241394
The Mycobacterium tuberculosis serine/threonine kinases PknA and PknB: substrate identification and regulation of cell shapeQ28487135
Leads for antitubercular compounds from kinase inhibitor library screensQ28487226
The Ser/Thr protein kinase PknB is essential for sustaining mycobacterial growthQ28487361
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanesQ29397708
Development and testing of a general amber force fieldQ29547642
Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosisQ33260049
Targeting fatty acid biosynthesis for the development of novel chemotherapeutics against Mycobacterium tuberculosis: evaluation of A-ring-modified diphenyl ethers as high-affinity InhA inhibitorsQ33292548
A novel drug discovery concept for tuberculosis: inhibition of bacterial and host cell signalling.Q33318730
Protein kinase B (PknB) of Mycobacterium tuberculosis is essential for growth of the pathogen in vitro as well as for survival within the hostQ33619370
Effective inhibitors of the essential kinase PknB and their potential as anti-mycobacterial agentsQ33868685
Bacterial fatty acid biosynthesis: targets for antibacterial drug discoveryQ34090225
Substituted aminopyrimidine protein kinase B (PknB) inhibitors show activity against Mycobacterium tuberculosisQ36011217
The reductase steps of the type II fatty acid synthase as antimicrobial targetsQ36052456
Novel targets for tuberculosis drug discoveryQ36563853
Synthesis and in vitro antimycobacterial activity of B-ring modified diaryl ether InhA inhibitorsQ36800124
A protein kinase inhibitor as an antimycobacterial agentQ43828836
Transfer of a point mutation in Mycobacterium tuberculosis inhA resolves the target of isoniazid.Q53590893
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systemsQ56750591
The structure of PknB in complex with mitoxantrone, an ATP-competitive inhibitor, suggests a mode of protein kinase regulation in mycobacteriaQ58483575
P433issue1
P921main subjectMycobacterium tuberculosisQ130971
P304page(s)91-101
P577publication date2014-11-24
P1433published inChemical Biology and Drug DesignQ15749458
P1476titleKey Structures and Interactions for Binding of Mycobacterium tuberculosis Protein Kinase B Inhibitors from Molecular Dynamics Simulation
P478volume86

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Q55229082Exploring the Interaction Mechanism Between Cyclopeptide DC3 and Androgen Receptor Using Molecular Dynamics Simulations and Free Energy Calculations.cites workP2860

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