PFAS-Biomolecule Interactions: Case Study Using Asclepios Nodes and Automated Workflows in KNIME for Drug Discovery and Toxicology.

Autor: Papavasileiou KD; Department of ChemoInformatics, NovaMechanics Ltd., Nicosia, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE., Piraeus, Greece.; Division of Data Driven Innovation, Entelos Institute, Larnaca, Cyprus., Tsoumanis AC; Department of ChemoInformatics, NovaMechanics Ltd., Nicosia, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE., Piraeus, Greece.; Division of Data Driven Innovation, Entelos Institute, Larnaca, Cyprus., Lagarias PI; Department of ChemoInformatics, NovaMechanics MIKE., Piraeus, Greece., Kolokathis PD; Department of ChemoInformatics, NovaMechanics Ltd., Nicosia, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE., Piraeus, Greece.; Division of Data Driven Innovation, Entelos Institute, Larnaca, Cyprus., Koutroumpa NM; Department of ChemoInformatics, NovaMechanics Ltd., Nicosia, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE., Piraeus, Greece., Melagraki G; Division of Physical Sciences & Applications, Hellenic Military Academy, Vari, Greece., Afantitis A; Department of ChemoInformatics, NovaMechanics Ltd., Nicosia, Cyprus. afantitis@novamechanics.com.; Department of ChemoInformatics, NovaMechanics MIKE., Piraeus, Greece. afantitis@novamechanics.com.; Division of Data Driven Innovation, Entelos Institute, Larnaca, Cyprus. afantitis@novamechanics.com.

Publikováno v: Methods in molecular biology (Clifton, N.J.) [Methods Mol Biol] 2025; Vol. 2834, pp. 393-441.

Examining Hemin and its Derivatives: Induction of Heme-Oxygenase-1 Activity and Oxidative Stress in Breast Cancer Cells through Collaborative Experimental Analysis and Molecular Dynamics Simulations.

Autor: Alsharabasy AM; CÚRAM, SFI Research Centre for Medical Devices, University of Galway, Galway H91 W2TY, Ireland., Lagarias PI; Department of ChemoInformatics, Novamechanics Ltd., Nicosia 1070, Cyprus., Papavasileiou KD; Department of ChemoInformatics, Novamechanics Ltd., Nicosia 1070, Cyprus.; Department of Chemoinformatics, Novamechanics MIKE, Piraeus 18545, Greece.; Division of Data Driven Innovation, Entelos Institute, Larnaca 6059, Cyprus., Afantitis A; Department of ChemoInformatics, Novamechanics Ltd., Nicosia 1070, Cyprus.; Department of Chemoinformatics, Novamechanics MIKE, Piraeus 18545, Greece.; Division of Data Driven Innovation, Entelos Institute, Larnaca 6059, Cyprus., Farràs P; CÚRAM, SFI Research Centre for Medical Devices, University of Galway, Galway H91 W2TY, Ireland.; School of Biological and Chemical Sciences, Ryan Institute, University of Galway, Galway H91 TK33, Ireland., Glynn S; CÚRAM, SFI Research Centre for Medical Devices, University of Galway, Galway H91 W2TY, Ireland.; Discipline of Pathology, Lambe Institute for Translational Research, School of Medicine, University of Galway, Galway H91 YR71, Ireland., Pandit A; CÚRAM, SFI Research Centre for Medical Devices, University of Galway, Galway H91 W2TY, Ireland.

Publikováno v: Journal of medicinal chemistry [J Med Chem] 2024 Sep 12; Vol. 67 (17), pp. 15411-15427. Date of Electronic Publication: 2024 Aug 19.

Development of a Robust Read-Across Model for the Prediction of Biological Potency of Novel Peroxisome Proliferator-Activated Receptor Delta Agonists.

Autor: Antoniou M; Department of Chemoinformatics, NovaMechanics Ltd., Nicosia 1046, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE, 18545 Piraeus, Greece.; Entelos Institute, Larnaca 6059, Cyprus., Papavasileiou KD; Department of Chemoinformatics, NovaMechanics Ltd., Nicosia 1046, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE, 18545 Piraeus, Greece.; Entelos Institute, Larnaca 6059, Cyprus., Melagraki G; Division of Physical Sciences & Applications, Hellenic Military Academy, 16672 Vari, Greece., Dondero F; Entelos Institute, Larnaca 6059, Cyprus.; Department of Science and Technological Innovation, Università del Piemonte Orientale, 15121 Alessandria, Italy., Lynch I; Entelos Institute, Larnaca 6059, Cyprus.; School of Geography, Earth and Environmental Sciences, University of Birmingham Edgbaston, Birmingham B15 2TT, UK., Afantitis A; Department of Chemoinformatics, NovaMechanics Ltd., Nicosia 1046, Cyprus.; Department of ChemoInformatics, NovaMechanics MIKE, 18545 Piraeus, Greece.; Entelos Institute, Larnaca 6059, Cyprus.

Publikováno v: International journal of molecular sciences [Int J Mol Sci] 2024 May 10; Vol. 25 (10). Date of Electronic Publication: 2024 May 10.

Discovery of the First-in-Class Inhibitors of Hypoxia Up-Regulated Protein 1 (HYOU1) Suppressing Pathogenic Fibroblast Activation.

Autor: Papadopoulou D; Institute for Bioinnovation, Biomedical Sciences Research Center 'Alexander Fleming', 16672, Vari, Greece., Mavrikaki V; Institute for Bioinnovation, Biomedical Sciences Research Center 'Alexander Fleming', Vari, 16672, Athens, Greece.; Department of Chemistry, Laboratory of Organic Chemistry, National and Kapodistrian University of Athens, 15784, Athens, Greece., Charalampous F; Institute for Bioinnovation, Biomedical Sciences Research Center 'Alexander Fleming', 16672, Vari, Greece., Tzaferis C; Institute for Bioinnovation, Biomedical Sciences Research Center 'Alexander Fleming', 16672, Vari, Greece., Samiotaki M; Institute for Bioinnovation, Biomedical Sciences Research Center 'Alexander Fleming', 16672, Vari, Greece., Papavasileiou KD; Department of ChemoInformatics, Novamechanics Ltd., 1070, Nicosia, Cyprus.; Department of Chemoinformatics, Novamechanics MIKE, 18545, Piraeus, Greece.; Division of Data Driven Innovation, Entelos Institute, 6059, Larnaca, Cyprus., Afantitis A; Department of ChemoInformatics, Novamechanics Ltd., 1070, Nicosia, Cyprus.; Department of Chemoinformatics, Novamechanics MIKE, 18545, Piraeus, Greece.; Division of Data Driven Innovation, Entelos Institute, 6059, Larnaca, Cyprus., Karagianni N; Biomedcode Hellas S.A., 16672, Vari, Greece., Denis MC; Biomedcode Hellas S.A., 16672, Vari, Greece., Sanchez J; Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, Queen's Medical Centre, University of Nottingham, NG7 2UH, Nottingham, U.K.; Centre of Membrane Proteins and Receptors, Universities of Birmingham and Nottingham, NG2 7AG, Midlands, U.K., Lane JR; Division of Physiology, Pharmacology and Neuroscience, School of Life Sciences, Queen's Medical Centre, University of Nottingham, NG7 2UH, Nottingham, U.K.; Centre of Membrane Proteins and Receptors, Universities of Birmingham and Nottingham, NG2 7AG, Midlands, U.K., Faidon Brotzakis Z; Centre for Misfolding Diseases, Yusuf Hamied Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, U.K.; Institute for Bioinnovation, Biomedical Sciences Research Center 'Alexander Fleming', 16672, Vari, Greece., Skretas G; Institute for Bioinnovation, Biomedical Sciences Research Center 'Alexander Fleming', 16672, Vari, Greece.; Institute of Chemical Biology, National Hellenic Research Foundation, 11635, Athens, Greece., Georgiadis D; Department of Chemistry, Laboratory of Organic Chemistry, National and Kapodistrian University of Athens, 15784, Athens, Greece., Matralis AN; Institute for Bioinnovation, Biomedical Sciences Research Center 'Alexander Fleming', 16672, Vari, Greece., Kollias G; Institute for Bioinnovation, Biomedical Sciences Research Center 'Alexander Fleming', 16672, Vari, Greece.; Department of Physiology, Medical School, National and Kapodistrian University of Athens, 11527, Athens, Greece.; Research Institute of New Biotechnologies and Precision Medicine, National and Kapodistrian University of Athens, 11527, Athens, Greece.

Publikováno v: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2024 Apr 02; Vol. 63 (14), pp. e202319157. Date of Electronic Publication: 2024 Feb 26.

Exploring the Binding Effects of Natural Products and Antihypertensive Drugs on SARS-CoV-2: An In Silico Investigation of Main Protease and Spike Protein.

Autor: Moschovou K; Department of Chemistry, National and Kapodistrian University of Athens, 15771 Athens, Greece., Antoniou M; Department of ChemoInformatics, NovaMechanics Ltd., 1046 Nicosia, Cyprus.; Department of Chemoinformatics, NovaMechanics MIKE, 18536 Piraeus, Greece., Chontzopoulou E; Department of Chemistry, National and Kapodistrian University of Athens, 15771 Athens, Greece., Papavasileiou KD; Department of ChemoInformatics, NovaMechanics Ltd., 1046 Nicosia, Cyprus.; Department of Chemoinformatics, NovaMechanics MIKE, 18536 Piraeus, Greece., Melagraki G; Division of Physical Sciences & Applications, Hellenic Military Academy, 16672 Vari, Greece., Afantitis A; Department of ChemoInformatics, NovaMechanics Ltd., 1046 Nicosia, Cyprus.; Department of Chemoinformatics, NovaMechanics MIKE, 18536 Piraeus, Greece., Mavromoustakos T; Department of Chemistry, National and Kapodistrian University of Athens, 15771 Athens, Greece.

Publikováno v: International journal of molecular sciences [Int J Mol Sci] 2023 Nov 02; Vol. 24 (21). Date of Electronic Publication: 2023 Nov 02.