AI Promoted Virtual Screening, Structure-Based Hit Optimization, and Synthesis of Novel COVID-19 S-RBD Domain Inhibitors.

Autor: Gkekas I; Institute of Applied Biosciences, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece., Katsamakas S; Information Technologies Institute, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece.; Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece., Mylonas S; Information Technologies Institute, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece., Fotopoulou T; Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece., Magoulas GΕ; Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece., Tenchiu AC; Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece., Dimitriou M; Laboratory of Biology, Department of Medicine, Democritus University of Thrace, Alexandroupolis 68100, Greece., Axenopoulos A; Information Technologies Institute, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece., Rossopoulou N; Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece., Kostova S; Max-Delbrueck-Center for Molecular Medicine in the Helmholtz Association, Berlin 13125, Germany., Wanker EE; Max-Delbrueck-Center for Molecular Medicine in the Helmholtz Association, Berlin 13125, Germany., Katsila T; Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece., Papahatjis D; Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece., Gorgoulis VG; Molecular Carcinogenesis Group, Department of Histology and Embryology, Medical School, National and Kapodistrian University of Athens, Athens 11635, Greece.; Ninewells Hospital and Medical School, University of Dundee, DD19SY Dundee, U.K., Koufaki M; Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece., Karakasiliotis I; Laboratory of Biology, Department of Medicine, Democritus University of Thrace, Alexandroupolis 68100, Greece., Calogeropoulou T; Institute of Chemical Biology, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, Athens 11635, Greece., Daras P; Information Technologies Institute, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece., Petrakis S; Institute of Applied Biosciences, Centre for Research and Technology Hellas, Thessaloniki 57001, Greece.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2024 Nov 25; Vol. 64 (22), pp. 8562-8585. Date of Electronic Publication: 2024 Nov 13.

Synthesis and biological evaluation of a Platinum(II)-c(RGDyK) conjugate for integrin-targeted photodynamic therapy

Autor: Chatzisideri, T., Thysiadis, S., Katsamakas, S., Dalezis, P., Sigala, I., Lazarides, T., Nikolakaki, E., Trafalis, D., Gederaas, O.A., Lindgren, M., Sarli, V.

Publikováno v: In European Journal of Medicinal Chemistry 1 December 2017 141:221-231

Redesigning of the cap conformation and symmetry of the diphenylethyne core to yield highly potent pan-genotypic NS5A inhibitors with high potency and high resistance barrier

Autor: Abdallah, M. Hamed, M.M. Frakolaki, E. Katsamakas, S. Vassilaki, N. Bartenschlager, R. Zoidis, G. Hirsch, A.K.H. Abdel-Halim, M. Abadi, A.H.

Herein, we report the discovery of several NS5A inhibitors with potency against HCV genotype 1b in the picomolar range. Compounds (15, 33) were of extremely high potency against HCV genotype 1b (EC50 ≈ 1 pM), improved activity against genotype 3a (

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2127::692bfd78c68945b7c15e710f8198c3f4
https://pergamos.lib.uoa.gr/uoa/dl/object/uoadl:3020013

V1-methyl-8-phenyl-1,3-diazaspiro[4.5]decane-2,4-dione

Autor: Pardali, V. Katsamakas, S. Giannakopoulou, E. Zoidis, G.

A simple, fast and cost-effective three-step synthesis of 1-methyl-8-phenyl-1,3-diazaspiro[4.5] decane-2,4-dione has been developed. The reactions described herein proceed readily, with high yields and no further purification. Therefore, the proposed

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2127::d9df74f4b3c8da2933627b06e2ee8be3
https://pergamos.lib.uoa.gr/uoa/dl/object/uoadl:3025660

Redesigning of the cap conformation and symmetry of the diphenylethyne core to yield highly potent pan-genotypic NS5A inhibitors with high potency and high resistance barrier.

Autor: Abdallah M; Department of Pharmaceutical Chemistry, Faculty of Pharmacy and Biotechnology, German University in Cairo, Cairo, 11835, Egypt., Hamed MM; Helmholtz Institute for Pharmaceutical Research Saarland (HIPS), Helmholtz Centre for Infection Research (HZI), Saarland University Campus E8.1, 66123, Saarbrücken, Germany., Frakolaki E; Molecular Virology Laboratory, Hellenic Pasteur Institute, Vas. Sofias Avenue, 11521, Athens, Greece., Katsamakas S; School of Health Sciences, Department of Pharmacy, Division of Pharmaceutical Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis-Zografou, GR-15771, Athens, Greece., Vassilaki N; Molecular Virology Laboratory, Hellenic Pasteur Institute, Vas. Sofias Avenue, 11521, Athens, Greece., Bartenschlager R; Department of Infectious Diseases, Molecular Virology, University of Heidelberg, Heidelberg, Germany; German Center for Infection Research, Heidelberg Partner Site, Germany., Zoidis G; School of Health Sciences, Department of Pharmacy, Division of Pharmaceutical Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis-Zografou, GR-15771, Athens, Greece. Electronic address: zoidis@pharm.uoa.gr., Hirsch AKH; Helmholtz Institute for Pharmaceutical Research Saarland (HIPS), Helmholtz Centre for Infection Research (HZI), Saarland University Campus E8.1, 66123, Saarbrücken, Germany; Department of Pharmacy, Saarland University, Campus E8.1, Saarbrücken, 66123, Germany., Abdel-Halim M; Department of Pharmaceutical Chemistry, Faculty of Pharmacy and Biotechnology, German University in Cairo, Cairo, 11835, Egypt. Electronic address: mohammad.abdel-halim@guc.edu.eg., Abadi AH; Department of Pharmaceutical Chemistry, Faculty of Pharmacy and Biotechnology, German University in Cairo, Cairo, 11835, Egypt. Electronic address: ashraf.abadi@guc.edu.eg.

Publikováno v: European journal of medicinal chemistry [Eur J Med Chem] 2022 Feb 05; Vol. 229, pp. 114034. Date of Electronic Publication: 2021 Dec 07.