Tatu Pantsar

Beyond KRAS(G12C): Biochemical and Computational Characterization of Sotorasib and Adagrasib Binding Specificity and the Critical Role of H95 and Y96

Mahran, Randa; Kapp, Jonas N; Valtonen, Salla; Champagne, Allison; Ning, Jinying; Gillette, William; Stephen, Andrew G; Hao, Feng; Plückthun, Andreas; Härmä, Harri; Pantsar, Tatu; Kopra, Kari. 2024. Acs chemical biology. 19: 2152-2164 A1 Journal article (refereed), original research

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

Bachmann, Vivien; Schädel, Patrick; Westhoff, Jan; Perić, Milica; Schömberg, Fritz; Skaltsounis, Alexios-Leandros; Höppener, Stephanie; Pantsar, Tatu; Fischer, Dagmar; Vilotijević, Ivan; Werz, Oliver. 2024. Bioorganic chemistry. 149: A1 Journal article (refereed), original research

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

Leini, Renne; Pantsar, Tatu. 2023. Journal of chemical information and modeling. 63: 1490-1505 A1 Journal article (refereed), original research

Decisive role of water and protein dynamics in residence time of p38α MAP kinase inhibitors

Pantsar, Tatu; Kaiser, Philipp D; Kudolo, Mark; Forster, Michael; Rothbauer, Ulrich; Laufer, Stefan A. 2022. Nature communications. 13: . 569 A1 Journal article (refereed), original research

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

Bayrak, Alp; Mohr, Florian; Kolb, Kyra; Szpakowska, Martyna; Shevchenko, Ekaterina; Dicenta, Valerie; Rohlfing, Anne-Katrin; Kudolo, Mark; Pantsar, Tatu; Günther, Marcel; Kaczor, Agnieszka A.; Poso, Antti; Chevigné, Andy; Pillaiyar, Thanigaimalai; Gawaz, Meinrad; Laufer, Stefan A.. 2022. Journal of medicinal chemistry. 65: 13365–13384 A1 Journal article (refereed), original research

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

Rashidian, Azam; Mustonen, Enni-Kaisa; Kronenberger, Thales; Schwab, Matthias; Burk, Oliver; Laufer, Stefan A; Pantsar, Tatu. 2022. Computational and Structural Biotechnology Journal. 20: 3004-3018 A1 Journal article (refereed), original research

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

Shevchenko, Ekaterina; Pantsar, Tatu. 2022. Biochemical society transactions. 50: 633-648 A2 Review article, Literature review, Systematic review

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

Mustonen, Enni-Kaisa; Pantsar, Tatu; Rashidian, Azam; Reiner, Juliander; Schwab, Matthias; Laufer, Stefan; Burk, Oliver. 2022. Cells. 11: A1 Journal article (refereed), original research

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

Andreev, Stanislav; Pantsar, Tatu; Tesch, Roberta; Kahlke, Niclas; El-Gokha, Ahmed; Ansideri, Francesco; Grätz, Lukas; Romasco, Jenny; Sita, Giulia; Geibel, Christian; Lämmerhofer, Michael; Tarozzi, Andrea; Knapp, Stefan; Laufer, Stefan A.; Koch, Pierre. 2021. Journal of medicinal chemistry. 2022; 65: 1283-1301 A1 Journal article (refereed), original research

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

Mustonen, Enni-Kaisa; Lee, Serene M L; Niess, Hanno; Schwab, Matthias; Pantsar, Tatu; Burk, Oliver. 2021. Archives of biochemistry and biophysics. 705: 108893 A1 Journal article (refereed), original research

Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

Salo-Ahen, Outi MH; Alanko, Ida; Bhadane, Rajendra; Bonvin, Alexandre MJJ; Honorato, Rodrigo Vargas; Hossain, Shakhawath; Juffer, André H; Kabedev, Aleksei; Lahtela-Kakkonen, Maija; Larsen, Anders Støttrup; Lescrinier, Eveline; Marimuthu, Parthiban; Mirza, Muhammad Usman; Mustafa, Ghulam; Nunes-Alves, Ariane; Pantsar, Tatu; Saadabadi, Atefeh; Singaravelu, Kalaimathy; Vanmeert, Michiel. 2021. Processes. 9: 71 A2 Review article, Literature review, Systematic review

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 p38[alpha] MAP Kinase Inhibitors

Pedreira, Julia G B; Nahidino, Philipp; Kudolo, Mark; Pantsar, Tatu; Berger, Benedict-Tilman; Forster, Michael; Knapp, Stefan; Laufer, Stefan; Barreiro, Eliezer J. 2020. Journal of medicinal chemistry. 63: 7347-7354 A1 Journal article (refereed), original research

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

Kircher, Theresa; Pantsar, Tatu; Oder, Andreas; Peter von Kries, Jens; Juchum, Michael; Pfaffenrot, Bent; Kloevekorn, Philip; Albrecht, Wolfgang; Selig, Roland; Laufer, Stefan. 2020. European journal of medicinal chemistry. 2021; 209: 112901 A1 Journal article (refereed), original research

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

Andreev, Stanislav; Pantsar, Tatu; El-Gokha, Ahmed; Ansideri, Francesco; Kudolo, Mark; Anton, Débora Bublitz; Sita, Giulia; Romasco, Jenny; Geibel, Christian; Lämmerhofer, Michael; Goettert, Márcia Ines; Tarozzi, Andrea; Laufer, Stefan A; Koch, Pierre. 2020. International journal of molecular sciences. 21: 7823 A1 Journal article (refereed), original research

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

Pantsar, Tatu. 2020. Scientific reports. 10: 11992 A1 Journal article (refereed), original research

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

Shevchenko, Ekaterina; Poso, Antti; Pantsar, Tatu. 2020. Computational and Structural Biotechnology Journal. 18: 2687-2698 A1 Journal article (refereed), original research

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

Andreev, S; Pantsar, T; Ansideri, F; Kudolo, M; Forster, M; Schollmeyer, D; Laufer, SA; Koch, P. 2019. Molecules. 24: 2331 A1 Journal article (refereed), original research

Pyridinylimidazoles as GSK3ß Inhibitors: The Impact of Tautomerism on Compound Activity via Water Networks

Heider, F; Pantsar, T; Kudolo, M; Ansideri, F; De Simone, A; Pruccoli, L; Schneider, T; Goettert, MI; Tarozzi, A; Andrisano, V; Laufer, SA; Koch, P. 2019. Acs medicinal chemistry letters. 10: 1407-1414 A1 Journal article (refereed), original research

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

Heider, Fabian; Ansideri, Francesco; Tesch, Roberta; Pantsar, Tatu; Haun, Urs; Döring, Eva; Kudolo, Mark; Poso, Antti; Albrecht, Wolfgang; Laufer, Stefan A; Koch, Pierre. 2019. European journal of medicinal chemistry. 175: 309-329 A1 Journal article (refereed), original research

The current understanding of KRAS protein structure and dynamics

Pantsar, Tatu. 2019. Computational and Structural Biotechnology Journal. 2020; 18: 189-198 A2 Review article, Literature review, Systematic review

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

Pantsar, Tatu; Rissanen, Sami; Dauch, Daniel; Laitinen, Tuomo; Vattulainen, Ilpo; Poso, Antti. 2018. PLoS computational biology. 14: e1006458 A1 Journal article (refereed), original research

Binding Affinity via Docking: Fact and Fiction

Pantsar, Tatu; Poso, Antti. 2018. Molecules. 23: 1899 A1 Journal article (refereed), original research

Designing effective lead molecules against solid tumors with inadequate treatment options, the efficacy problem

Pantsar, Tatu. 2018. Publications of the University of Eastern Finland. Dissertations in Health Sciences G4 Doctoral dissertation (monograph)

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

Meng-Lund, Helena; Kasten, Georgia; Jensen, Katrina Tarp; Poso, Antti; Pantsar, Tatu; Rades, Thomas; Rantanen, Jukka; Grohganz, Holger. 2018. European journal of pharmaceutical sciences. 119: 31-38 A1 Journal article (refereed), original research

Design, Synthesis, and Biological Evaluation of 2,4-Dihydropyrano[2,3-c]pyrazole Derivatives as Autotaxin Inhibitors

Pantsar T, Singha P, Nevalainen TJ, Koshevoy I, Leppänen J, Poso A, Niskanen JMA, Pasonen-Seppänen S, Savinainen JR, Laitinen T, Laitinen JT. 2017. European journal of pharmaceutical sciences. 107: 97-111 A1 Journal article (refereed), original research

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

Dauch Daniel, Rudalska Ramona, Cossa Giacomo, Nault Jean-Charles, Kang Tae-Won, Wuestefeld Torsten, Hohmeyer Anja, Imbeaud Sandrine, Yevsa Tetyana, Hoenicke Lisa, Pantsar Tatu, Bozko Przemyslaw, Malek Nisar P, Longerich Thomas, Laufer Stefan, Poso Antti, Zucman-Rossi Jessica, Eilers Martin, Zender Lars. 2016. Nature medicine. 22: 744-753 A1 Journal article (refereed), original research

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

Savinainen Juha R, Kansanen Emilia, Pantsar Tatu, Navia-Paldanius Dina, Parkkari Teija, Lehtonen Marko, Laitinen Tuomo, Nevalainen Tapio, Poso Antti, Levonen Anna-Liisa, Laitinen Jarmo T. 2014. Molecular pharmacology. Epub ahead of print: - A1 Journal article (refereed), original research

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

Laitinen Tuomo, Navia-Paldanius Dina, Rytilahti Roosa, Marjamaa Joona J, Karizkova Julie, Parkkari Teija, Pantsar Tatu, Poso Antti, Laitinen Jarmo T, Savinainen Juha R. 2013. Molecular pharmacology. 2014:85: 510-519 A1 Journal article (refereed), original research

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Beyond KRAS(G12C): Biochemical and Computational Characterization of Sotorasib and Adagrasib Binding Specificity and the Critical Role of H95 and Y96

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

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

Decisive role of water and protein dynamics in residence time of p38α MAP kinase inhibitors

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

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

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

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

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

Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

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 p38[alpha] MAP Kinase Inhibitors

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

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

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

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-3ß Inhibitors

Pyridinylimidazoles as GSK3ß Inhibitors: The Impact of Tautomerism on Compound Activity via Water Networks

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

The current understanding of KRAS protein structure and dynamics

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

Binding Affinity via Docking: Fact and Fiction

Designing effective lead molecules against solid tumors with inadequate treatment options, the efficacy problem

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

Design, Synthesis, and Biological Evaluation of 2,4-Dihydropyrano[2,3-c]pyrazole Derivatives as Autotaxin Inhibitors

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

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

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