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Identification and validation of fusidic acid and flufenamic acid as inhibitors of SARS-CoV-2 replication using DrugSolver CavitomiX.
Sci Rep. 2023 Jul 21;13(1):11783. doi: 10.1038/s41598-023-39071-z.
Sci Rep. 2023.
PMID: 37479788
Free PMC article.
Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations.
Köchl K, Schopper T, Durmaz V, Parigger L, Singh A, Krassnigg A, Cespugli M, Wu W, Yang X, Zhang Y, Wang WW, Selluski C, Zhao T, Zhang X, Bai C, Lin L, Hu Y, Xie Z, Zhang Z, Yan J, Zatloukal K, Gruber K, Steinkellner G, Gruber CC.
Köchl K, et al.
Sci Rep. 2023 Jan 14;13(1):774. doi: 10.1038/s41598-023-27636-x.
Sci Rep. 2023.
PMID: 36641503
Free PMC article.
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Recent changes in the mutational dynamics of the SARS-CoV-2 main protease substantiate the danger of emerging resistance to antiviral drugs.
Parigger L, Krassnigg A, Schopper T, Singh A, Tappler K, Köchl K, Hetmann M, Gruber K, Steinkellner G, Gruber CC.
Parigger L, et al. Among authors: kochl k.
Front Med (Lausanne). 2022 Dec 14;9:1061142. doi: 10.3389/fmed.2022.1061142. eCollection 2022.
Front Med (Lausanne). 2022.
PMID: 36590977
Free PMC article.
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Structural bioinformatics analysis of SARS-CoV-2 variants reveals higher hACE2 receptor binding affinity for Omicron B.1.1.529 spike RBD compared to wild type reference.
Durmaz V, Köchl K, Krassnigg A, Parigger L, Hetmann M, Singh A, Nutz D, Korsunsky A, Kahler U, König C, Chang L, Krebs M, Bassetto R, Pavkov-Keller T, Resch V, Gruber K, Steinkellner G, Gruber CC.
Durmaz V, et al. Among authors: kochl k.
Sci Rep. 2022 Aug 25;12(1):14534. doi: 10.1038/s41598-022-18507-y.
Sci Rep. 2022.
PMID: 36008461
Free PMC article.
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Serine 477 plays a crucial role in the interaction of the SARS-CoV-2 spike protein with the human receptor ACE2.
Singh A, Steinkellner G, Köchl K, Gruber K, Gruber CC.
Singh A, et al. Among authors: kochl k.
Sci Rep. 2021 Feb 22;11(1):4320. doi: 10.1038/s41598-021-83761-5.
Sci Rep. 2021.
PMID: 33619331
Free PMC article.
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