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Crystal structure, Hirshfeld analysis and a mol-ecular docking study of a new inhibitor of the Hepatitis B virus (HBV): ethyl 5-methyl-1,1-dioxo-2-{[5-(pentan-3-yl)-1,2,4-oxa-diazol-3-yl]meth-yl}-2H-1,2,6-thia-diazine-4-carboxyl-ate.

Ivachtchenko AV, Kovalenko SM, Kravchenko DV, Mitkin OD, Ivanov VV, Langer T.

Acta Crystallogr E Crystallogr Commun. 2020 Jan 1;76(Pt 1):12-17. doi: 10.1107/S2056989019015986. eCollection 2020 Jan 1.


Synthesis, X-ray crystal structure, Hirshfeld surface analysis, and molecular docking study of novel inhibitor of hepatitis B: methyl 4-fluoro-3-(morpholinosulfonyl)benzo[b]thiophene-2-carboxylate.

Ivachtchenko AV, Mitkin OD, Kravchenko DV, Kovalenko SM, Shishkina SV, Bunyatyan ND, Konovalova IS, Dmitrieva IG, Ivanov VV, Langer T.

Heliyon. 2019 Nov 14;5(11):e02738. doi: 10.1016/j.heliyon.2019.e02738. eCollection 2019 Nov.


Structure-Activity Relationships of Novel Thiazole-Based Modafinil Analogues Acting at Monoamine Transporters.

Kalaba P, Ilić M, Aher NY, Dragačević V, Wieder M, Zehl M, Wackerlig J, Beyl S, Sartori SB, Ebner K, Roller A, Lukic N, Beryozkina T, Gonzalez ERP, Neill P, Khan JA, Bakulev V, Leban JJ, Hering S, Pifl C, Singewald N, Lubec J, Urban E, Sitte HH, Langer T, Lubec G.

J Med Chem. 2020 Jan 9;63(1):391-417. doi: 10.1021/acs.jmedchem.9b01938. Epub 2019 Dec 30.


Cytotoxicity Of Chalcone Of Eugenia aquea Burm F. Leaves Against T47D Breast Cancer Cell Lines And Its Prediction As An Estrogen Receptor Antagonist Based On Pharmacophore-Molecular Dynamics Simulation.

Muchtaridi M, Yusuf M, Syahidah HN, Subarnas A, Zamri A, Bryant SD, Langer T.

Adv Appl Bioinform Chem. 2019 Nov 6;12:33-43. doi: 10.2147/AABC.S217205. eCollection 2019.


The Pharmacophore Concept and Its Applications in Computer-Aided Drug Design.

Seidel T, Schuetz DA, Garon A, Langer T.

Prog Chem Org Nat Prod. 2019;110:99-141. doi: 10.1007/978-3-030-14632-0_4. Review.


A Combination of Pharmacophore and Docking-based Virtual Screening to Discover new Tyrosinase Inhibitors.

Vittorio S, Seidel T, Germanò MP, Gitto R, Ielo L, Garon A, Rapisarda A, Pace V, Langer T, De Luca L.

Mol Inform. 2019 Sep 11. doi: 10.1002/minf.201900054. [Epub ahead of print]


The Novel Atypical Dopamine Uptake Inhibitor (S)-CE-123 Partially Reverses the Effort-Related Effects of the Dopamine Depleting Agent Tetrabenazine and Increases Progressive Ratio Responding.

Rotolo RA, Dragacevic V, Kalaba P, Urban E, Zehl M, Roller A, Wackerlig J, Langer T, Pistis M, De Luca MA, Caria F, Schwartz R, Presby RE, Yang JH, Samels S, Correa M, Lubec G, Salamone JD.

Front Pharmacol. 2019 Jun 28;10:682. doi: 10.3389/fphar.2019.00682. eCollection 2019.


Fluoxetine Inhibits Enterovirus Replication by Targeting the Viral 2C Protein in a Stereospecific Manner.

Bauer L, Manganaro R, Zonsics B, Strating JRPM, El Kazzi P, Lorenzo Lopez M, Ulferts R, van Hoey C, Maté MJ, Langer T, Coutard B, Brancale A, van Kuppeveld FJM.

ACS Infect Dis. 2019 Sep 13;5(9):1609-1623. doi: 10.1021/acsinfecdis.9b00179. Epub 2019 Jul 31.


Computational Identification of Novel Kir6 Channel Inhibitors.

Chen X, Garon A, Wieder M, Houtman MJC, Zangerl-Plessl EM, Langer T, van der Heyden MAG, Stary-Weinzinger A.

Front Pharmacol. 2019 May 24;10:549. doi: 10.3389/fphar.2019.00549. eCollection 2019.


Sustainable Asymmetric Organolithium Chemistry: Enantio- and Chemoselective Acylations through Recycling of Solvent, Sparteine, and Weinreb "Amine".

Monticelli S, Holzer W, Langer T, Roller A, Olofsson B, Pace V.

ChemSusChem. 2019 Mar 21;12(6):1147-1154. doi: 10.1002/cssc.201802815. Epub 2019 Feb 13.


Modular and Chemoselective Strategy for the Direct Access to α-Fluoroepoxides and Aziridines via the Addition of Fluoroiodomethyllithium to Carbonyl-Like Compounds.

Monticelli S, Colella M, Pillari V, Tota A, Langer T, Holzer W, Degennaro L, Luisi R, Pace V.

Org Lett. 2019 Jan 18;21(2):584-588. doi: 10.1021/acs.orglett.8b04001. Epub 2019 Jan 2.


Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods.

Singh N, Scalise M, Galluccio M, Wieder M, Seidel T, Langer T, Indiveri C, Ecker GF.

Int J Mol Sci. 2018 Dec 21;20(1). pii: E27. doi: 10.3390/ijms20010027.


Telescoped, Divergent, Chemoselective C1 and C1-C1 Homologation of Imine Surrogates: Access to Quaternary Chloro- and Halomethyl-Trifluoromethyl Aziridines.

Ielo L, Touqeer S, Roller A, Langer T, Holzer W, Pace V.

Angew Chem Int Ed Engl. 2019 Feb 18;58(8):2479-2484. doi: 10.1002/anie.201812525. Epub 2019 Jan 24.


LigandScout Remote: A New User-Friendly Interface for HPC and Cloud Resources.

Kainrad T, Hunold S, Seidel T, Langer T.

J Chem Inf Model. 2019 Jan 28;59(1):31-37. doi: 10.1021/acs.jcim.8b00716. Epub 2018 Dec 27.


Design, Synthesis, and Pharmacological Evaluation of Novel β2/3 Subunit-Selective γ-Aminobutyric Acid Type A (GABAA) Receptor Modulators.

Stadler M, Monticelli S, Seidel T, Luger D, Salzer I, Boehm S, Holzer W, Schwarzer C, Urban E, Khom S, Langer T, Pace V, Hering S.

J Med Chem. 2019 Jan 10;62(1):317-341. doi: 10.1021/acs.jmedchem.8b00859. Epub 2018 Oct 23.


Pharmacophore-based discovery of 2-(phenylamino)aceto-hydrazides as potent eosinophil peroxidase (EPO) inhibitors.

Schuster D, Zederbauer M, Langer T, Kubin A, Furtmüller PG.

J Enzyme Inhib Med Chem. 2018 Dec;33(1):1529-1536. doi: 10.1080/14756366.2018.1512598.


Homologation of halostannanes with carbenoids: a convenient and straightforward one-step access to α-functionalized organotin reagents.

Touqeer S, Castoldi L, Langer T, Holzer W, Pace V.

Chem Commun (Camb). 2018 Sep 6;54(72):10112-10115. doi: 10.1039/c8cc04786c.


GRAIL: GRids of phArmacophore Interaction fieLds.

Schuetz DA, Seidel T, Garon A, Martini R, Körbel M, Ecker GF, Langer T.

J Chem Theory Comput. 2018 Sep 11;14(9):4958-4970. doi: 10.1021/acs.jctc.8b00495. Epub 2018 Aug 20.


The Use of Dynamic Pharmacophore in Computer-Aided Hit Discovery: A Case Study.

Perricone U, Wieder M, Seidel T, Langer T, Padova A.

Methods Mol Biol. 2018;1824:317-333. doi: 10.1007/978-1-4939-8630-9_19.


SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site.

Siebert DCB, Wieder M, Schlener L, Scholze P, Boresch S, Langer T, Schnürch M, Mihovilovic MD, Richter L, Ernst M, Ecker GF.

J Chem Inf Model. 2018 Aug 27;58(8):1682-1696. doi: 10.1021/acs.jcim.8b00199. Epub 2018 Aug 8.


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