Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks

Heider, Fabian,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.; Pantsar, Tatu,Department of Internal Medicine VIII, University Hospital Tübingen, Otfried-Müller-Strasse 14, 72076 Tübingen, Germany; School of Pharmacy, University of Eastern Finland, P.O.BOX 1627, 70211 Kuopio, Finland.; Kudolo, Mark,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.; Ansideri, Francesco,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.; De Simone, Angela,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.; Pruccoli, Letizia,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.; Schneider, Taine,Laboratório de Cultura de Células, Centro de Ciências Biológicas e da Saúde, Centro Universitário UNIVATES, Lajeado, RS, Brazil; Goettert, Marcia,Laboratório de Cultura de Células, Centro de Ciências Biológicas e da Saúde, Centro Universitário UNIVATES, Lajeado, RS, Brazil; Tarozzi, Andrea,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.; Andrisano, Vincenza,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.; Laufer, Stefan,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.; Koch, Pierre,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.; Department of Pharmaceutical/Medicinal Chemistry II, Institute of Pharmacy, University of Regensburg, Universitätsstraße 31, 93053 Regensburg, Germany.

Päivämäärä

2019-08-08

Tekijä(t)

Heider, Fabian,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.

Pantsar, Tatu,Department of Internal Medicine VIII, University Hospital Tübingen, Otfried-Müller-Strasse 14, 72076 Tübingen, Germany; School of Pharmacy, University of Eastern Finland, P.O.BOX 1627, 70211 Kuopio, Finland.

Kudolo, Mark,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.

Ansideri, Francesco,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.

De Simone, Angela,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.

Pruccoli, Letizia,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.

Schneider, Taine,Laboratório de Cultura de Células, Centro de Ciências Biológicas e da Saúde, Centro Universitário UNIVATES, Lajeado, RS, Brazil

Goettert, Marcia,Laboratório de Cultura de Células, Centro de Ciências Biológicas e da Saúde, Centro Universitário UNIVATES, Lajeado, RS, Brazil

Tarozzi, Andrea,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.

Andrisano, Vincenza,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.

Laufer, Stefan,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.

Koch, Pierre,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.; Department of Pharmaceutical/Medicinal Chemistry II, Institute of Pharmacy, University of Regensburg, Universitätsstraße 31, 93053 Regensburg, Germany.

Yksilöllinen tunniste

10.5281/zenodo.3362889

Metadata

Näytä kaikki kuvailutiedot

Tutkimusdata

Viittaus

Heider, Fabian,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.. Pantsar, Tatu,Department of Internal Medicine VIII, University Hospital Tübingen, Otfried-Müller-Strasse 14, 72076 Tübingen, Germany; School of Pharmacy, University of Eastern Finland, P.O.BOX 1627, 70211 Kuopio, Finland.. Kudolo, Mark,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.. Ansideri, Francesco,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.. De Simone, Angela,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.. Pruccoli, Letizia,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.. Schneider, Taine,Laboratório de Cultura de Células, Centro de Ciências Biológicas e da Saúde, Centro Universitário UNIVATES, Lajeado, RS, Brazil. Goettert, Marcia,Laboratório de Cultura de Células, Centro de Ciências Biológicas e da Saúde, Centro Universitário UNIVATES, Lajeado, RS, Brazil. Tarozzi, Andrea,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.. Andrisano, Vincenza,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.. Laufer, Stefan,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.. Koch, Pierre,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.; Department of Pharmaceutical/Medicinal Chemistry II, Institute of Pharmacy, University of Regensburg, Universitätsstraße 31, 93053 Regensburg, Germany.. , Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks, 2019, 10.5281/zenodo.3362889.

Tiivistelmä

Data related to publication: Heider et al.:Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks. The files include: 1) Output conformations of the QM Tautomer & Conformation Predictor of Maestro (Schrödinger, LLC, New York, NY, 2018) of the compounds 1, 3a, 3b, 3c, 3d, 3e, 3f, 3g, 3h, 3j, 3k, 3l, 3m, 6fand 6g[.mae and .sdf files]. 2) Movies of the MD simulations of compounds 3a, 3j, 4a, 4b, 6b, 6g(6GN1) and movies (*_2) of 3a, 3j, 6b, 6g (4PTC) [.mpg files]. 3) Raw Desmond trajectory files of the MD simulations of the compounds3a, 3j, 4a, 4b, 6b, 6g[out.cms and the full trj files].