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Design, Synthesis and Evaluation of Fused Bicyclo[2.2.2]octene as a Potential Core Scaffold for the Non-Covalent Inhibitors of SARS-CoV-2 3CLpro Main Protease.
Pharmaceuticals (Basel). 2022 Apr 27;15(5):539. doi: 10.3390/ph15050539.
Pharmaceuticals (Basel). 2022.
PMID: 35631364
Free PMC article.
Design and synthesis of 3,5-substituted 1,2,4-oxadiazoles as catalytic inhibitors of human DNA topoisomerase IIα.
Loboda KB, Valjavec K, Štampar M, Wolber G, Žegura B, Filipič M, Dolenc MS, Perdih A.
Loboda KB, et al. Among authors: valjavec k.
Bioorg Chem. 2020 Jun;99:103828. doi: 10.1016/j.bioorg.2020.103828. Epub 2020 Apr 8.
Bioorg Chem. 2020.
PMID: 32315896
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Dynophore-Based Approach in Virtual Screening: A Case of Human DNA Topoisomerase IIα.
Janežič M, Valjavec K, Loboda KB, Herlah B, Ogris I, Kozorog M, Podobnik M, Grdadolnik SG, Wolber G, Perdih A.
Janežič M, et al. Among authors: valjavec k.
Int J Mol Sci. 2021 Dec 15;22(24):13474. doi: 10.3390/ijms222413474.
Int J Mol Sci. 2021.
PMID: 34948269
Free PMC article.
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Catalytic Mechanism of ATP Hydrolysis in the ATPase Domain of Human DNA Topoisomerase IIα.
Ogrizek M, Janežič M, Valjavec K, Perdih A.
Ogrizek M, et al. Among authors: valjavec k.
J Chem Inf Model. 2022 Aug 22;62(16):3896-3909. doi: 10.1021/acs.jcim.2c00303. Epub 2022 Aug 10.
J Chem Inf Model. 2022.
PMID: 35948041
Free PMC article.
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Structure-guided optimization of 4,6-substituted-1,3,5-triazin-2(1H)-ones as catalytic inhibitors of human DNA topoisomerase IIα.
Bergant K, Janežič M, Valjavec K, Sosič I, Pajk S, Štampar M, Žegura B, Gobec S, Filipič M, Perdih A.
Bergant K, et al. Among authors: valjavec k.
Eur J Med Chem. 2019 Aug 1;175:330-348. doi: 10.1016/j.ejmech.2019.04.055. Epub 2019 Apr 25.
Eur J Med Chem. 2019.
PMID: 31096154
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Unveiling the interdomain dynamics of type II DNA topoisomerase through all-atom simulations: Implications for understanding its catalytic cycle.
Pavlin M, Herlah B, Valjavec K, Perdih A.
Pavlin M, et al. Among authors: valjavec k.
Comput Struct Biotechnol J. 2023 Jul 22;21:3746-3759. doi: 10.1016/j.csbj.2023.07.019. eCollection 2023.
Comput Struct Biotechnol J. 2023.
PMID: 37602233
Free PMC article.
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