@article{MTMT:32869275,
	title = {Maximizing the integration of virtual and experimental screening in hit discovery},
	url = {https://m2.mtmt.hu/api/publication/32869275},
	author = {Bajusz, Dávid and Keserű, György Miklós},
	doi = {10.1080/17460441.2022.2085685},
	journal-iso = {EXPERT OPIN DRUG DIS},
	journal = {EXPERT OPINION ON DRUG DISCOVERY},
	volume = {17},
	unique-id = {32869275},
	issn = {1746-0441},
	year = {2022},
	eissn = {1746-045X},
	pages = {629-640},
	orcid-numbers = {Bajusz, Dávid/0000-0003-4277-9481}
}

@article{MTMT:32756662,
	title = {Electrophilic warheads in covalent drug discovery: an overview},
	url = {https://m2.mtmt.hu/api/publication/32756662},
	author = {Péczka, Nikolett and Orgován, Zoltán and Ábrányi-Balogh, Péter and Keserű, György Miklós},
	doi = {10.1080/17460441.2022.2034783},
	journal-iso = {EXPERT OPIN DRUG DIS},
	journal = {EXPERT OPINION ON DRUG DISCOVERY},
	volume = {17},
	unique-id = {32756662},
	issn = {1746-0441},
	year = {2022},
	eissn = {1746-045X},
	pages = {413-422}
}

@article{MTMT:31699647,
	title = {Targeting STAT3 and STAT5 in Cancer},
	url = {https://m2.mtmt.hu/api/publication/31699647},
	author = {de Araujo, Elvin D. and Keserű, György Miklós and Gunning, Patrick T. and Moriggl, Richard},
	doi = {10.3390/cancers12082002},
	journal-iso = {CANCERS},
	journal = {CANCERS},
	volume = {12},
	unique-id = {31699647},
	year = {2020},
	eissn = {2072-6694},
	orcid-numbers = {Moriggl, Richard/0000-0003-0918-9463}
}

@article{MTMT:31605838,
	title = {Structural impact of GTP binding on downstream KRAS signaling},
	url = {https://m2.mtmt.hu/api/publication/31605838},
	author = {Karancsiné Menyhárd, Dóra and Pálfy, Gyula and Orgován, Zoltán and Vida, István and Keserű, György Miklós and Perczel, András},
	doi = {10.1039/d0sc03441j},
	journal-iso = {CHEM SCI},
	journal = {CHEMICAL SCIENCE},
	volume = {11},
	unique-id = {31605838},
	issn = {2041-6520},
	abstract = {Oncogenic RAS proteins, involved in similar to 30% of human tumors, are molecular switches of various signal transduction pathways. Here we apply a new protocol for the NMR study of KRAS in its (inactive) GDP- and (activated) GTP-bound form, allowing a comprehensive analysis of the backbone dynamics of its WT-, G12C- and G12D variants. We found that Tyr32 shows opposite mobility with respect to the backbone of its surroundings: it is more flexible in the GDP-bound form while more rigid in GTP-complexes (especially in WT- and G12D-GTP). Using the G12C/Y32F double mutant, we showed that the presence of the hydroxyl group of Tyr32 has a marked effect on the G12C-KRAS-GTP system as well. Molecular dynamics simulations indicate that Tyr32 is linked to the gamma-phosphate of GTP in the activated states - an arrangement shown, using QM/MM calculations, to support catalysis. Anchoring Tyr32 to the gamma-phosphate contributes to the capture of the catalytic waters participating in the intrinsic hydrolysis of GTP and supports a simultaneous triple proton transfer step (catalytic water -> assisting water -> Tyr32 -> O1G of the gamma-phosphate) leading to straightforward product formation. The coupled flip of negatively charged residues of switch I toward the inside of the effector binding pocket potentiates ligand recognition, while positioning of Thr35 to enter the coordination sphere of the Mg(2+)widens the pocket. Position 12 mutations do not disturb the capture of Tyr32 by the gamma-phosphate, but (partially) displace Gln61, which opens up the catalytic pocket and destabilizes catalytic water molecules thus impairing intrinsic hydrolysis.},
	keywords = {ACTIVATION; MODEL-FREE APPROACH; HYDROLYSIS; RAS; MAGNETIC-RESONANCE RELAXATION; BACKBONE DYNAMICS; HOT-SPOTS; conformational ensembles; MOLECULAR SWITCH},
	year = {2020},
	eissn = {2041-6539},
	pages = {9272-9289},
	orcid-numbers = {Karancsiné Menyhárd, Dóra/0000-0002-0095-5531; Pálfy, Gyula/0000-0003-1590-5331; Perczel, András/0000-0003-1252-6416}
}

@article{MTMT:31473660,
	title = {Small molecule inhibitors of RAS proteins with oncogenic mutations},
	url = {https://m2.mtmt.hu/api/publication/31473660},
	author = {Orgován, Zoltán and Keserű, György Miklós},
	doi = {10.1007/s10555-020-09911-9},
	journal-iso = {CANCER METAST REV},
	journal = {CANCER AND METASTASIS REVIEWS},
	volume = {39},
	unique-id = {31473660},
	issn = {0167-7659},
	abstract = {RAS proteins control a number of essential cellular processes as molecular switches in the human body. Presumably due to their important signalling role, RAS proteins are among the most frequently mutated oncogenes in human cancers. Hence, numerous efforts were done to develop appropriate therapies for RAS-mutant cancers in the last three decades. This review aimed to collect all of the reported small molecules that affect RAS signalling. These molecules can be divided in four main branches. First, we address approaches blocking RAS membrane association. Second, we focus on the stabilization efforts of non-productive RAS complexes. Third, we examine the approach to block RAS downstream signalling through disturbance of RAS-effector complex formation. Finally, we discuss direct inhibition; particularly the most recently reported covalent inhibitors, which are already advanced to human clinical trials. © 2020, The Author(s).},
	keywords = {ras Proteins; GTPASES; Oncogenic mutations; Small molecular inhibitors},
	year = {2020},
	eissn = {1573-7233},
	pages = {1107-1126}
}

@article{MTMT:30939226,
	title = {Structural Implications of STAT3 and STAT5 SH2 Domain Mutations},
	url = {https://m2.mtmt.hu/api/publication/30939226},
	author = {de Araujo, Elvin D. and Orlova, Anna and Neubauer, Heidi A. and Bajusz, Dávid and Seo, Hyuk-Soo and Dhe-Paganon, Sirano and Keserű, György Miklós and Moriggl, Richard and Gunning, Patrick T.},
	doi = {10.3390/cancers11111757},
	journal-iso = {CANCERS},
	journal = {CANCERS},
	volume = {11},
	unique-id = {30939226},
	year = {2019},
	eissn = {2072-6694},
	orcid-numbers = {Bajusz, Dávid/0000-0003-4277-9481}
}

@article{MTMT:31011700,
	title = {Direct Targeting Options for STAT3 and STAT5 in Cancer},
	url = {https://m2.mtmt.hu/api/publication/31011700},
	author = {Orlova, Anna and Wagner, Christina and de Araujo, Elvin D. and Bajusz, Dávid and Neubauer, Heidi A. and Herling, Marco and Gunning, Patrick T. and Keserű, György Miklós and Moriggl, Richard},
	doi = {10.3390/cancers11121930},
	journal-iso = {CANCERS},
	journal = {CANCERS},
	volume = {11},
	unique-id = {31011700},
	year = {2019},
	eissn = {2072-6694},
	pages = {1930},
	orcid-numbers = {Bajusz, Dávid/0000-0003-4277-9481}
}

@article{MTMT:3333557,
	title = {Emerging therapeutic targets in myeloproliferative neoplasms and peripheral T-cell leukemia and lymphomas},
	url = {https://m2.mtmt.hu/api/publication/3333557},
	author = {Orlova, Anna and Wingelhofer, Bettina and Neubauer, Heidi A and Maurer, Barbara and Berger-Becvar, Angelika and Keserű, György Miklós and Gunning, Patrick T and Valent, Peter and Moriggl, Richard},
	doi = {10.1080/14728222.2018.1406924},
	journal-iso = {EXPERT OPIN THER TARG},
	journal = {EXPERT OPINION ON THERAPEUTIC TARGETS},
	volume = {22},
	unique-id = {3333557},
	issn = {1472-8222},
	year = {2018},
	eissn = {1744-7631},
	pages = {45-57}
}

@article{MTMT:3333358,
	title = {Pharmacologic inhibition of STAT5 in acute myeloid leukemia},
	url = {https://m2.mtmt.hu/api/publication/3333358},
	author = {Wingelhofer, Bettina and Maurer, Barbara and Heyes, Elizabeth C and Cumaraswamy, Abbarna C and Berger-Becvar, Angelika and de Araujo, Elvin D and Orlova, Anna and Freund, Patricia and Ruge, Frank and Park, Jisung and Tin, Gary and Ahmar, Siawash and Lardeau, Charles-Hugues and Sadovnik, Irina and Bajusz, Dávid and Keserű, György Miklós and Grebien, Florian and Kubicek, Stefan and Valent, Peter and Gunning, Patrick T and Moriggl, Richard},
	doi = {10.1038/s41375-017-0005-9},
	journal-iso = {LEUKEMIA},
	journal = {LEUKEMIA},
	volume = {32},
	unique-id = {3333358},
	issn = {0887-6924},
	year = {2018},
	eissn = {1476-5551},
	pages = {1135-1146},
	orcid-numbers = {Bajusz, Dávid/0000-0003-4277-9481}
}