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The current understanding of KRAS protein structure and dynamics

Computational and structural biotechnology journal, 2020-01, Vol.18, p.189-198

Pantsar, Tatu

2020

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KRAS(G12C)–AMG 510 interaction dynamics revealed by all-atom molecular dynamics simulations

Scientific reports, 2020-07, Vol.10 (1), p.1-9, Article 11992

Pantsar, Tatu

2020

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Binding Affinity via Docking: Fact and Fiction

Molecules (Basel, Switzerland), 2018-07, Vol.23 (8), p.1899

2018

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Assessment of mutation probabilities of KRAS G12 missense mutants and their long-timescale dynamics by atomistic molecular simulations and Markov state modeling

PLoS computational biology, 2018-09, Vol.14 (9), p.e1006458-e1006458

2018

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The use of molecular descriptors in the development of co-amorphous formulations

European journal of pharmaceutical sciences, 2018-07, Vol.119, p.31-38

2018

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The autoinhibited state of MKK4: Phosphorylation, putative dimerization and R134W mutant studied by molecular dynamics simulations

Computational and structural biotechnology journal, 2020-01, Vol.18, p.2687-2698

2020

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Design, Synthesis and Biological Evaluation of 7-Chloro-9H-pyrimido[4,5-b]indole-based Glycogen Synthase Kinase-3β Inhibitors

Molecules (Basel, Switzerland), 2019-06, Vol.24 (12), p.2331

2019

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In Silico Evaluation of the Thr58-Associated Conserved Water with KRAS Switch-II Pocket Binders

Journal of chemical information and modeling, 2023-03, Vol.63 (5), p.1490-1505

2023

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Discovery and Evaluation of Enantiopure 9H-pyrimido[4,5-b]indoles as Nanomolar GSK-3β Inhibitors with Improved Metabolic Stability

International journal of molecular sciences, 2020-11, Vol.21 (21), p.7823

2020

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Discrepancy in interactions and conformational dynamics of pregnane X receptor (PXR) bound to an agonist and a novel competitive antagonist

Computational and structural biotechnology journal, 2022-01, Vol.20, p.3004-3018

2022

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Regulatory spine RS3 residue of protein kinases: a lipophilic bystander or a decisive element in the small-molecule kinase inhibitor binding?

Biochemical Society transactions, 2022-02, Vol.50 (1), p.633

2022

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Target Hopping from Protein Kinases to PXR: Identification of Small-Molecule Protein Kinase Inhibitors as Selective Modulators of Pregnane X Receptor from TüKIC Library

Cells (Basel, Switzerland), 2022-04, Vol.11 (8), p.1299

2022

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A MYC-aurora kinase A protein complex represents an actionable drug target in p53-altered liver cancer

Nature medicine, 2016-07, Vol.22 (7), p.744-753

2016

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Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

Processes, 2021-01, Vol.9 (1), p.71

2021

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Pyridinylimidazoles as dual glycogen synthase kinase 3β/p38α mitogen-activated protein kinase inhibitors

European journal of medicinal chemistry, 2019-08, Vol.175, p.309-329

2019

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Identification and characterization of novel splice variants of human farnesoid X receptor

Archives of biochemistry and biophysics, 2021-07, Vol.705, p.108893, Article 108893

2021

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Design and synthesis of novel fluorescently labeled analogs of vemurafenib targeting MKK4

European journal of medicinal chemistry, 2021-01, Vol.209, p.112901-112901, Article 112901

2021

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Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent Pyrimidoindole-Based Glycogen Synthase Kinase-3β Inhibitors

Journal of medicinal chemistry, 2022-01, Vol.65 (2), p.1283-1301

2022

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Discovery and Development of First-in-Class ACKR3/CXCR7 Superagonists for Platelet Degranulation Modulation

Journal of medicinal chemistry, 2022-10, Vol.65 (19), p.13365-13384

2022

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Bromo-substituted indirubins for inhibition of protein kinase-mediated signalling involved in inflammatory mediator release in human monocytes

Bioorganic chemistry, 2024-08, Vol.149, p.107470, Article 107470

2024

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Bioisosteric Replacement of Arylamide-Linked Spine Residues with N‑Acylhydrazones and Selenophenes as a Design Strategy to Novel Dibenzosuberone Derivatives as Type I 1/2 p38α MAP Kinase Inhibitors

Journal of medicinal chemistry, 2020-07, Vol.63 (13), p.7347-7354

2020

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Robust hydrolysis of prostaglandin glycerol esters by human monoacylglycerol lipase (MAGL)

Molecular pharmacology, 2014-11, Vol.86 (5), p.522-535

2014

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Pyridinylimidazoles as GSK3β Inhibitors: The Impact of Tautomerism on Compound Activity via Water Networks

ACS medicinal chemistry letters, 2019-10, Vol.10 (10), p.1407-1414

2019

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Design, synthesis, and biological evaluation of 2,4-dihydropyrano[2,3-c]pyrazole derivatives as autotaxin inhibitors

European journal of pharmaceutical sciences, 2017-09, Vol.107, p.97-111

2017

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Mutation of Cys242 of human monoacylglycerol lipase disrupts balanced hydrolysis of 1- and 2-monoacylglycerols and selectively impairs inhibitor potency

Molecular pharmacology, 2014-03, Vol.85 (3), p.510-519

2014

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The current understanding of KRAS protein structure and dynamics

KRAS(G12C)–AMG 510 interaction dynamics revealed by all-atom molecular dynamics simulations

Binding Affinity via Docking: Fact and Fiction

Assessment of mutation probabilities of KRAS G12 missense mutants and their long-timescale dynamics by atomistic molecular simulations and Markov state modeling

The use of molecular descriptors in the development of co-amorphous formulations

The autoinhibited state of MKK4: Phosphorylation, putative dimerization and R134W mutant studied by molecular dynamics simulations

Design, Synthesis and Biological Evaluation of 7-Chloro-9H-pyrimido[4,5-b]indole-based Glycogen Synthase Kinase-3β Inhibitors

In Silico Evaluation of the Thr58-Associated Conserved Water with KRAS Switch-II Pocket Binders

Discovery and Evaluation of Enantiopure 9H-pyrimido[4,5-b]indoles as Nanomolar GSK-3β Inhibitors with Improved Metabolic Stability

Discrepancy in interactions and conformational dynamics of pregnane X receptor (PXR) bound to an agonist and a novel competitive antagonist

Regulatory spine RS3 residue of protein kinases: a lipophilic bystander or a decisive element in the small-molecule kinase inhibitor binding?

Target Hopping from Protein Kinases to PXR: Identification of Small-Molecule Protein Kinase Inhibitors as Selective Modulators of Pregnane X Receptor from TüKIC Library

A MYC-aurora kinase A protein complex represents an actionable drug target in p53-altered liver cancer

Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

Pyridinylimidazoles as dual glycogen synthase kinase 3β/p38α mitogen-activated protein kinase inhibitors

Identification and characterization of novel splice variants of human farnesoid X receptor

Design and synthesis of novel fluorescently labeled analogs of vemurafenib targeting MKK4

Addressing a Trapped High-Energy Water: Design and Synthesis of Highly Potent Pyrimidoindole-Based Glycogen Synthase Kinase-3β Inhibitors

Discovery and Development of First-in-Class ACKR3/CXCR7 Superagonists for Platelet Degranulation Modulation

Bromo-substituted indirubins for inhibition of protein kinase-mediated signalling involved in inflammatory mediator release in human monocytes

Bioisosteric Replacement of Arylamide-Linked Spine Residues with N‑Acylhydrazones and Selenophenes as a Design Strategy to Novel Dibenzosuberone Derivatives as Type I 1/2 p38α MAP Kinase Inhibitors

Robust hydrolysis of prostaglandin glycerol esters by human monoacylglycerol lipase (MAGL)

Pyridinylimidazoles as GSK3β Inhibitors: The Impact of Tautomerism on Compound Activity via Water Networks

Design, synthesis, and biological evaluation of 2,4-dihydropyrano[2,3-c]pyrazole derivatives as autotaxin inhibitors

Mutation of Cys242 of human monoacylglycerol lipase disrupts balanced hydrolysis of 1- and 2-monoacylglycerols and selectively impairs inhibitor potency

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