Items where Division is "05 Faculty of Science > Departement Pharmazeutische Wissenschaften > Ehemalige Einheiten Pharmazie > Molecular Modeling (Vedani)"

2017

De Mieri, M. and Smiesko, M. and Ismajili, I. and Kaiser, M. and Hamburger, M.. (2017) Acid-induced rearrangement of epoxygermacranolides: synthesis of furanoheliangolides and cadinanes from nobilin. Molecules, 22 (12). E2252.

Gürsoy, Oya and Smieško, Martin. (2017) Searching for bioactive conformations of drug-like ligands with current force fields: how good are we? Journal of Cheminformatics, 9 (29). pp. 1-13.

5 September 2016

Moradi-Afrapoli, Fahimeh and Oufir, Mouhssin and Walter, Fruzsina R. and Deli, Maria A. and Smieško, Martin and Zabela, Volha and Butterweck, Veronika and Hamburger, Matthias. (2016) Validation of UHPLC-MS/MS methods for the determination of kaempferol and its metabolite 4-hydroxyphenyl acetic acid, and application to in vitro BBB and intestinal drug permeability studies. Journal of Pharmaceutical and Biomedical Analysis, 128. pp. 264-274.

11 June 2016

Hu, Zhenquan and Wahl, Joël and Hamburger, Matthias and Vedani, Angelo. (2016) Molecular mechanisms of endocrine and metabolic disruption: An in silico study on antitrypanosomal natural products and some derivatives. Toxicology Letters, 252. pp. 29-41.

June 2016

Eigenmann, Daniela E. and Dürig, Carmen and Jähne, Evelyn A. and Smieško, Martin and Culot, Maxime and Gosselet, Fabien and Cecchelli, Romeo and Cederberg Helms, Hans Christian and Brodin, Birger and Wimmer, Laurin and Mihovilovic, Marko D. and Hamburger, Matthias and Oufir, Mouhssin. (2016) In vitro blood-brain barrier permeability predictions of piperine analogues with GABAA receptor modulating properties. European Journal of Pharmaceutics and Biopharmaceutics, 103. pp. 118-126.

2016

Jähne, E. A. and Eigenmann, D. E. and Moradi-Afrapoli, F. and Verjee, S. and Butterweck, V. and Hebeisen, S. and Hettich, T. and Schlotterbeck, G. and Smiesko, M. and Hamburger, M. and Oufir, M.. (2016) Caco-2 permeability studies and hERG liability assessment of tryptanthrin and indolinone. Planta Medica, 82 (13). pp. 1192-1201.

Jähne, E. A. and Eigenmann, D. E. and Sampath, C. and Butterweck, V. and Culot, M. and Cecchelli, R. and Walter, F. R. and Deli, M. A. and Smiesko, M. and Hamburger, M. and Oufir, M.. (2016) Pharmacokinetics and in vitro blood-brain barrier screening of the plant-derived alkaloid tryptanthrin. Planta Medica, 82 (11-12). pp. 1021-1029.

Moridi Farimani, M. and Taleghani, A. and Aliabadi, A. and Aliahmadi, A. and Esmaeili, M. A. and Sarvestani, N. N. and Khavasi, H. R. and Smiesko, M. and Hamburger, M. and Ebrahimi, S. N.. (2016) New labdane diterpenoids from Salvia leriifolia: Absolute configuration, antimicrobial and cytotoxic activities. Planta Medica, 82 (14). pp. 1279-1285.

2015

Hu, Zhenquan. Docking, scoring and binding-affinity prediction in computer-aided drug discovery : I development of a scoring function for quantifying binding affinities. 2015, Doctoral Thesis, University of Basel, Faculty of Science.

2014

Bezençon, Jacqueline and Wittwer, Matthias B. and Cutting, Brian and Smieško, Martin and Wagner, Bjoern and Kansy, Manfred and Ernst, Beat. (2014) pKa determination by 1H NMR spectroscopy - an old methodology revisited. Journal of Pharmaceutical and Biomedical Analysis, 93. pp. 147-155.

Eid, Sameh and Saleh, Noureldin and Zalewski, Adam and Vedani, Angelo. (2014) Exploring the free-energy landscape of carbohydrate-protein complexes : development and validation of scoring functions considering the binding-site topology. Journal of computer-aided molecular design, Vol. 28, H. 12. pp. 1191-1204.

Jähne, E. A. and Eigenmann, D. E. and Culot, M. and Cecchelli, R. and Walter, F. R. and Deli, M. A. and Tremmel, R. and Fricker, G. and Smiesko, M. and Hamburger, M. and Oufir, M.. (2014) Development and validation of an LC-MS/MS method for assessment of an anti-inflammatory indolinone derivative by in vitro blood-brain barrier models. Journal of Pharmaceutical and Biomedical Analysis, 98. pp. 235-246.

Vedani, Angelo and Dobler, Max and Hu, Zhenquan and Smiesko, Martin. (2014) OpenVirtualToxLab - a platform for generating and exchanging in silico toxicity data. Toxicology letters, Vol. 232, H. 2. pp. 519-532.

2013

Biedermann, Sandra and Zurfluh, Michael and Grob, Koni and Vedani, Angelo and Brüschweiler, Beat J.. (2013) Migration of cyclo-diBA from coatings into canned food : method of analysis, concentration determined in a survey and in silico hazard profiling. Food and chemical toxicology, Vol. 58. pp. 107-115.

Ebrahimi, Samad N. and Zimmermann, Stefanie and Zaugg, Janine and Smiesko, Martin and Brun, Reto and Hamburger, Matthias. (2013) Abietane Diterpenoids from Salvia sahendica - Antiprotozoal Activity and Determination of Their Absolute Configurations. Planta medica, Vol. 79, H. 2. pp. 150-156.

Eid, Sameh and Zalewski, Adam and Smiesko, Martin and Ernst, Beat and Vedani, Angelo. (2013) A molecular-modeling toolbox aimed at bridging the gap between medicinal chemistry and computational sciences. International Journal of Molecular Sciences, 14 (1). pp. 684-700.

Eid, Sameh Mansour Abbas. Molecular simulations of carbohydrate-protein complexes. 2013, Doctoral Thesis, University of Basel, Faculty of Science.

Moradi-Afrapoli, Fahimeh and Ebrahimi, Samad Nejad and Smiesko, Martin and Raith, Melanie and Zimmermann, Stefanie and Nadjafi, Farsad and Brun, Reto and Hamburger, Matthias. (2013) Bisabololoxide derivatives from Artemisia persica, and determination of their absolute configurations by ECD. Phytochemistry, Vol. 85. pp. 143-152.

Smiesko, Martin. (2013) DOLINA - Docking Based on a Local Induced-Fit Algorithm : Application toward Small-Molecule Binding to Nuclear Receptors. Journal of chemical information and modeling, Vol. 53, H. 6. pp. 1415-1423.

Zalewski, Adam. In pursuit of a novel UTI treatment strategy - an "in silico" study of the FimH adhesin. 2013, Doctoral Thesis, University of Basel, Faculty of Science.

2012

Schwizer, Daniel and Patton, John T. and Cutting, Brian and Smiesko, Martin and Wagner, Beatrice and Kato, Ako and Weckerle, Céline and Binder, Florian P. C. and Rabbani, Said and Schwardt, Oliver and Magnani, John L. and Ernst, Beat. (2012) Pre-organization of the core structure of E-selectin antagonists. Chemistry - A European Journal, 18 (5). pp. 1342-1351.

Titz, Alexander and Marra, Alberto and Cutting, Brian and Smiesko, Martin and Papandreou, George and Dondoni, Alessandro and Ernst, Beat. (2012) Conformational constraints : nature does it best with Sialyl Lewisx. European Journal of Organic Chemistry, 2012 (28). pp. 5534-5539.

Vedani, Angelo and Dobler, Max and Smiesko, Martin. (2012) VirtualToxLab - a platform for estimating the toxic potential of drugs, chemicals and natural products. Toxicology and applied pharmacology, Vol. 261, H. 2. pp. 142-153.

2011

Rossato, G. and Ernst, Beat and Vedani, Angelo and Smiesko, Martin. (2011) AcquaAlta: a directional approach to the solvation of ligand-protein complexes. Journal of Chemical Information and Modeling, 51 (8). pp. 1867-1881.

Rossato, Gianluca. Molecular simulations on proteins of biomedical interest : A. Ligand-protein hydration B. Cytochrome P450 2D6 and 2C9 C. Myelin associated glycoprotein (MAG). 2011, Doctoral Thesis, University of Basel, Faculty of Science.

Zaugg, Janine and Ebrahimi, Samad Nejad and Smiesko, Martin and Baburin, Igor and Hering, Steffen and Hamburger, Matthias. (2011) Identification of GABAA receptor modulators in Kadsura longipedunculata and assignment of absolute configurations by quantum-chemical ECD calculations. Phytochemistry, Vol. 72, H. 18. pp. 2385-2395.

2010

Rossato, Gianluca and Ernst, Beat and Smiesko, Martin and Spreafico, Morena and Vedani, Angelo. (2010) Probing small-molecule binding to cytochrome P450 2D6 and 2C9: an in silico protocol for generating toxicity alerts. ChemMedChem, 5 (12). pp. 2088-2101.

Spreafico, Morena and Smiesko, Martin and Peristera, Ourania and Rossato, Gianluca and Vedani, Angelo. (2010) Probing small-molecule binding to the liver-X receptor : a mixed-model QSAR study. Molecular informatics, Vol. 29, H. 1-2 , S. 27–36.