TY - JOUR AU - Tarjányi, Tamás AU - Bogár, Ferenc AU - Minárovits, János AU - Gajdács, Márió AU - Tóth, Zsolt TI - Interaction of biomolecules with anatase, rutile and amorphous TiO2 surfaces: A molecular dynamics study JF - PLOS ONE J2 - PLOS ONE VL - 18 PY - 2023 IS - 9 PG - 19 SN - 1932-6203 DO - 10.1371/journal.pone.0289467 UR - https://m2.mtmt.hu/api/publication/34127552 ID - 34127552 N1 - Funding Agency and Grant Number: University of Szeged [GINOP-2.3.2-15-2016-00011]; [6103] Funding text: This work was supported by the grant GINOP-2.3.2-15-2016-00011, in the initial phase and by the University of Szeged Open Access Fund (Grant number: 6103). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. AB - The adhesion of biomolecules to dental and orthopedic implants is a fundamental step in the process of osseointegration. Short peptide motifs, such as RGD or KRSR, carried by extracellular matrix proteins or coated onto implant surfaces, accelerate cell adhesion and tissue formation. For this reason, understanding the binding mechanisms of adhesive peptides to oxidized surfaces of titanium implants is of paramount importance. We performed molecular dynamics simulations to compare the adhesion properties of 6 peptides, including the tripeptide RGD, its variants KGD and LGD, as well as the tetrapeptide KRSR, its variant LRSR and its truncated version RSR, on anatase, rutile, and amorphous titanium dioxide (TiO 2 ) surfaces. The migration of these molecules from the water phase to the surface was simulated in an aqueous environment. Based on these simulations, we calculated the residence time of each peptide bound to the three different TiO 2 structures. It was found that the presence of an N-terminal lysine or arginine amino acid residue resulted in more efficient surface binding. A pulling simulation was performed to detach the adhered molecules. The maximum pulling force and the binding energy were determined from the results of these simulations. The tri- and tetrapeptides had slightly greater adhesion affinity to the amorphous and anatase structure than to rutile in general, however specific surface and peptide binding characters could be detected. The binding energies obtained from our simulations allowed us to rank the adhesion strengths of the studied peptides. LA - English DB - MTMT ER - TY - JOUR AU - Penke, Botond AU - Szűcs, Mária AU - Bogár, Ferenc TI - Alzheimer-kór: le tudjuk-e lassítani a betegséget, lesz-e oki terápia? JF - BIOKÉMIA: A MAGYAR BIOKÉMIAI EGYESÜLET FOLYÓIRATA J2 - BIOKÉMIA VL - 47 PY - 2023 IS - 2 SP - 10 EP - 29 PG - 20 SN - 0133-8455 UR - https://m2.mtmt.hu/api/publication/34030642 ID - 34030642 LA - Hungarian DB - MTMT ER - TY - JOUR AU - Tököli, Attila AU - Bodnár, Brigitta AU - Bogár, Ferenc AU - Paragi, Gábor AU - Hetényi, Anasztázia AU - Bartus, Éva AU - Wéber, Edit AU - Hegedüs, Zsófia AU - Szabó, Zoltán AU - Kecskeméti, Gábor AU - Szakonyi, Gerda AU - Martinek, Tamás TI - Structural Adaptation of the Single-Stranded DNA-Binding Protein C-Terminal to DNA Metabolizing Partners Guides Inhibitor Design JF - PHARMACEUTICS J2 - PHARMACEUTICS VL - 15 PY - 2023 IS - 4 PG - 17 SN - 1999-4923 DO - 10.3390/pharmaceutics15041032 UR - https://m2.mtmt.hu/api/publication/33712712 ID - 33712712 N1 - Department of Medical Chemistry, University of Szeged, Szeged, H6720, Hungary ELKH-SZTE Biomimetic Systems Research Group, Eötvös Loránd Research Network (ELKH), Szeged, H6720, Hungary Institute of Physics, University of Pécs, Pécs, H7624, Hungary Department of Theoretical Physics, University of Szeged, Szeged, H6720, Hungary Institute of Pharmaceutical Analysis, University of Szeged, Szeged, H6720, Hungary Export Date: 8 September 2023 Correspondence Address: Martinek, T.A.; Department of Medical Chemistry, Hungary; email: martinek.tamas@med.u-szeged.hu AB - Single-stranded DNA-binding protein (SSB) is a bacterial interaction hub and an appealing target for antimicrobial therapy. Understanding the structural adaptation of the disordered SSB C-terminus (SSB-Ct) to DNA metabolizing enzymes (e.g., ExoI and RecO) is essential for designing high-affinity SSB mimetic inhibitors. Molecular dynamics simulations revealed the transient interactions of SSB-Ct with two hot spots on ExoI and RecO. The residual flexibility of the peptide–protein complexes allows adaptive molecular recognition. Scanning with non-canonical amino acids revealed that modifications at both termini of SSB-Ct could increase the affinity, supporting the two-hot-spot binding model. Combining unnatural amino acid substitutions on both segments of the peptide resulted in enthalpy-enhanced affinity, accompanied by enthalpy–entropy compensation, as determined by isothermal calorimetry. NMR data and molecular modeling confirmed the reduced flexibility of the improved affinity complexes. Our results highlight that the SSB-Ct mimetics bind to the DNA metabolizing targets through the hot spots, interacting with both of segments of the ligands. LA - English DB - MTMT ER - TY - JOUR AU - Penke, Botond AU - Szűcs, Mária AU - Bogár, Ferenc TI - New Pathways Identify Novel Drug Targets for the Prevention and Treatment of Alzheimer’s Disease JF - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES J2 - INT J MOL SCI VL - 24 PY - 2023 IS - 6 PG - 23 SN - 1661-6596 DO - 10.3390/ijms24065383 UR - https://m2.mtmt.hu/api/publication/33702944 ID - 33702944 N1 - ELKH-SZTE Biomimetic Systems Research Group, Eötvös Loránd Research Funding details: Nemzeti Kutatási Fejlesztési és Innovációs Hivatal, NKFIH, GINOP-2.3.2-15-2016-00034, GINOP-2.3.2-15-2016-00060 Funding text 1: This research was funded by National Research Development and Innovation Office (NKFIH), grant numbers GINOP-2.3.2-15-2016-00060 and GINOP-2.3.2-15-2016-00034. AB - Alzheimer’s disease (AD) is an incurable, progressive neurodegenerative disorder. AD is a complex and multifactorial disease that is responsible for 60–80% of dementia cases. Aging, genetic factors, and epigenetic changes are the main risk factors for AD. Two aggregation-prone proteins play a decisive role in AD pathogenesis: β-amyloid (Aβ) and hyperphosphorylated tau (pTau). Both of them form deposits and diffusible toxic aggregates in the brain. These proteins are the biomarkers of AD. Different hypotheses have tried to explain AD pathogenesis and served as platforms for AD drug research. Experiments demonstrated that both Aβ and pTau might start neurodegenerative processes and are necessary for cognitive decline. The two pathologies act in synergy. Inhibition of the formation of toxic Aβ and pTau aggregates has been an old drug target. Recently, successful Aβ clearance by monoclonal antibodies has raised new hopes for AD treatments if the disease is detected at early stages. More recently, novel targets, e.g., improvements in amyloid clearance from the brain, application of small heat shock proteins (Hsps), modulation of chronic neuroinflammation by different receptor ligands, modulation of microglial phagocytosis, and increase in myelination have been revealed in AD research. LA - English DB - MTMT ER - TY - JOUR AU - Váczi, Sándor AU - Barna, Lilla AU - Laczi, Krisztián AU - Tömösi, Ferenc AU - Rákhely, Gábor AU - Penke, Botond AU - Fülöp, Lívia AU - Bogár, Ferenc AU - Janáky, Tamás AU - Deli, Mária Anna AU - Mezei, Zsófia TI - Effects of sub-chronic, in vivo administration of sigma-1 receptor ligands on platelet and aortic arachidonate cascade in streptozotocin-induced diabetic rats JF - PLOS ONE J2 - PLOS ONE VL - 17 PY - 2022 IS - 11 PG - 23 SN - 1932-6203 DO - 10.1371/journal.pone.0265854 UR - https://m2.mtmt.hu/api/publication/33265905 ID - 33265905 LA - English DB - MTMT ER - TY - CONF AU - Tarjányi, Tamás AU - Bogár, Ferenc AU - Gajdács, Márió AU - Minárovits, János AU - Tóth, Zsolt ED - Baráth, Zoltán Lajos ED - Stájer, Anette ED - Madléna, Melinda ED - Matusovits, Danica ED - Kárpáti, Krisztina ED - Gajdács, Márió TI - Osszeointegráció molekuláris megközelítésben: kristályos és amorf titán-oxid felületekkel kölcsönható biomolekulák T2 - Szegedi Fogorvosnapok 2022. Szegedi Fogorvos Találkozó és Tudományos Konferencia, Magyar Gyermekfogászati és Fogszabályozási Társaság IX. Tóth Pál Vándorgyűlés PB - Szegedi Tudományegyetem Fogorvostudományi Kar C1 - Szeged SN - 9786150161211 PY - 2022 SP - 25 EP - 25 PG - 1 UR - https://m2.mtmt.hu/api/publication/33118459 ID - 33118459 LA - Hungarian DB - MTMT ER - TY - JOUR AU - Csóti, Ágota AU - del Carmen Nájera Meza, Rosby AU - Bogár, Ferenc AU - Tajti, Gábor AU - Szántó, Gábor Tibor AU - Varga, Zoltán AU - Gurrola, Georgina B. AU - Tóth, Gábor AU - Possani, Lourival D. AU - Panyi, György TI - sVmKTx, a transcriptome analysis-based synthetic peptide analogue of Vm24, inhibits Kv1.3 channels of human T cells with improved selectivity JF - BIOCHEMICAL PHARMACOLOGY J2 - BIOCHEMIC PHARMACOL VL - 199 PY - 2022 PG - 14 SN - 0006-2952 DO - 10.1016/j.bcp.2022.115023 UR - https://m2.mtmt.hu/api/publication/32803926 ID - 32803926 LA - English DB - MTMT ER - TY - JOUR AU - Váczi, Sándor AU - Barna, Lilla AU - Laczi, Krisztián AU - Tömösi, Ferenc AU - Rákhely, Gábor AU - Penke, Botond AU - Fülöp, Lívia AU - Bogár, Ferenc AU - Janáky, Tamás AU - Deli, Mária Anna AU - Mezei, Zsófia TI - Effects of sub-chronic, in vivo administration of sigma non-opioid intracellular receptor 1 ligands on platelet and aortic arachidonate cascade in rats JF - EUROPEAN JOURNAL OF PHARMACOLOGY J2 - EUR J PHARMACOL VL - 925 PY - 2022 PG - 10 SN - 0014-2999 DO - 10.1016/j.ejphar.2022.174983 UR - https://m2.mtmt.hu/api/publication/32801748 ID - 32801748 N1 - További támogatások: ÚNKP-20-3-SZTE-503; Richter Gedeon Nyrt. Centenáriumi Alapítvány 2020/K/21/2503 LA - English DB - MTMT ER - TY - JOUR AU - Bogár, Ferenc AU - Fülöp, Lívia AU - Penke, Botond TI - Novel Therapeutic Target for Prevention of Neurodegenerative Diseases: Modulation of Neuroinflammation with Sig-1R Ligands JF - BIOMOLECULES J2 - BIOMOLECULES VL - 12 PY - 2022 IS - 3 PG - 16 SN - 2218-273X DO - 10.3390/biom12030363 UR - https://m2.mtmt.hu/api/publication/32753552 ID - 32753552 LA - English DB - MTMT ER - TY - JOUR AU - Tarjányi, Tamás AU - Bogár, Ferenc AU - Minárovits, János AU - Gajdács, Márió AU - Tóth, Zsolt TI - Interaction of KRSR Peptide with Titanium Dioxide Anatase (100) Surface: A Molecular Dynamics Simulation Study JF - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES J2 - INT J MOL SCI VL - 22 PY - 2021 IS - 24 PG - 14 SN - 1661-6596 DO - 10.3390/ijms222413251 UR - https://m2.mtmt.hu/api/publication/32529630 ID - 32529630 N1 - Összes idézések száma a WoS-ban: 0 LA - English DB - MTMT ER -