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Items: 16


Identification of aurintricarboxylic acid as a potent allosteric antagonist of P2X1 and P2X3 receptors.

Obrecht AS, Urban N, Schaefer M, Röse A, Kless A, Meents JE, Lampert A, Abdelrahman A, Müller CE, Schmalzing G, Hausmann R.

Neuropharmacology. 2019 Nov 1;158:107749. doi: 10.1016/j.neuropharm.2019.107749. Epub 2019 Aug 25.


Investigating targets for neuropharmacological intervention by molecular dynamics simulations.

Rossetti G, Kless A, Lai L, Outeiro TF, Carloni P.

Biochem Soc Trans. 2019 Jun 28;47(3):909-918. doi: 10.1042/BST20190048. Epub 2019 May 13. Review.


Structural Prediction of the Dimeric Form of the Mammalian Translocator Membrane Protein TSPO: A Key Target for Brain Diagnostics.

Zeng J, Guareschi R, Damre M, Cao R, Kless A, Neumaier B, Bauer A, Giorgetti A, Carloni P, Rossetti G.

Int J Mol Sci. 2018 Aug 31;19(9). pii: E2588. doi: 10.3390/ijms19092588.


Quantitative Assessment of Drug Delivery to Tissues and Association with Phospholipidosis: A Case Study with Two Structurally Related Diamines in Development.

Loryan I, Hoppe E, Hansen K, Held F, Kless A, Linz K, Marossek V, Nolte B, Ratcliffe P, Saunders D, Terlinden R, Wegert A, Welbers A, Will O, Hammarlund-Udenaes M.

Mol Pharm. 2017 Dec 4;14(12):4362-4373. doi: 10.1021/acs.molpharmaceut.7b00480. Epub 2017 Nov 3.


Structural heterogeneity of the μ-opioid receptor's conformational ensemble in the apo state.

Sena DM Jr, Cong X, Giorgetti A, Kless A, Carloni P.

Sci Rep. 2017 Apr 3;8:45761. doi: 10.1038/srep45761.


Localization of the gate and selectivity filter of the full-length P2X7 receptor.

Pippel A, Stolz M, Woltersdorf R, Kless A, Schmalzing G, Markwardt F.

Proc Natl Acad Sci U S A. 2017 Mar 14;114(11):E2156-E2165. doi: 10.1073/pnas.1610414114. Epub 2017 Feb 24.


Thiol dependent intramolecular locking of Orai1 channels.

Alansary D, Schmidt B, Dörr K, Bogeski I, Rieger H, Kless A, Niemeyer BA.

Sci Rep. 2016 Sep 14;6:33347. doi: 10.1038/srep33347.


Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor.

Cong X, Campomanes P, Kless A, Schapitz I, Wagener M, Koch T, Carloni P.

PLoS One. 2015 Aug 17;10(8):e0135998. doi: 10.1371/journal.pone.0135998. eCollection 2015.


Discovery of a Potent Analgesic NOP and Opioid Receptor Agonist: Cebranopadol.

Schunk S, Linz K, Hinze C, Frormann S, Oberbörsch S, Sundermann B, Zemolka S, Englberger W, Germann T, Christoph T, Kögel BY, Schröder W, Harlfinger S, Saunders D, Kless A, Schick H, Sonnenschein H.

ACS Med Chem Lett. 2014 Jun 24;5(8):857-62. doi: 10.1021/ml500117c. eCollection 2014 Aug 14.


Discovery of Spiro[cyclohexane-dihydropyrano[3,4-b]indole]-amines as Potent NOP and Opioid Receptor Agonists.

Schunk S, Linz K, Frormann S, Hinze C, Oberbörsch S, Sundermann B, Zemolka S, Englberger W, Germann T, Christoph T, Kögel BY, Schröder W, Harlfinger S, Saunders D, Kless A, Schick H, Sonnenschein H.

ACS Med Chem Lett. 2014 Jun 24;5(8):851-6. doi: 10.1021/ml500116x. eCollection 2014 Aug 14.


Heteromeric assembly of P2X subunits.

Saul A, Hausmann R, Kless A, Nicke A.

Front Cell Neurosci. 2013 Dec 18;7:250. doi: 10.3389/fncel.2013.00250. Review.


Salt bridge switching from Arg290/Glu167 to Arg290/ATP promotes the closed-to-open transition of the P2X2 receptor.

Hausmann R, Günther J, Kless A, Kuhlmann D, Kassack MU, Bahrenberg G, Markwardt F, Schmalzing G.

Mol Pharmacol. 2013 Jan;83(1):73-84. doi: 10.1124/mol.112.081489. Epub 2012 Oct 5.


Advances in targeting voltage-gated sodium channels with small molecules.

Nardi A, Damann N, Hertrampf T, Kless A.

ChemMedChem. 2012 Oct;7(10):1712-40. doi: 10.1002/cmdc.201200298. Epub 2012 Sep 4. Review.


Molecular determinants of potent P2X2 antagonism identified by functional analysis, mutagenesis, and homology docking.

Wolf C, Rosefort C, Fallah G, Kassack MU, Hamacher A, Bodnar M, Wang H, Illes P, Kless A, Bahrenberg G, Schmalzing G, Hausmann R.

Mol Pharmacol. 2011 Apr;79(4):649-61. doi: 10.1124/mol.110.068700. Epub 2010 Dec 29.


Classification of highly unbalanced CYP450 data of drugs using cost sensitive machine learning techniques.

Eitrich T, Kless A, Druska C, Meyer W, Grotendorst J.

J Chem Inf Model. 2007 Jan-Feb;47(1):92-103.


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