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000417251 037__ $$aPUBDB-2018-05484
000417251 041__ $$aEnglish
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000417251 1001_ $$aZakšauskas, Audrius$$b0
000417251 245__ $$aDesign of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases
000417251 260__ $$aAmsterdam [u.a.]$$bElsevier$$c2018
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000417251 500__ $$a© Elsevier Masson SAS. ; Final published version in progress; Post referee fulltext in progress; Embargo 12 months from publication
000417251 520__ $$aRational design of compounds that would bind specific pockets of the target proteins is a difficult task in drug design. The 12 isoforms of catalytically active human carbonic anhydrases (CAs) have highly similar active sites that make it difficult to design inhibitors selective for one or several CA isoforms. A series of CA inhibitors based on 2-chloro/bromo-benzenesulfonamide that is largely fixed in the CA active site together with one or two tails yielded compounds that were synthesized and evaluated as inhibitors of CA isoforms. Introduction of a second tail had significant influence on the binding affinity and two-tailed compounds in most cases provided high affinity and selectivity for CA IX and CA XIV. The contacts between several compounds and CA amino acids were determined by X-ray crystallography. Together with the intrinsic enthalpy and entropy of binding they provided the structure-thermodynamics correlations for this series of compounds with the insight how to rationally build compounds with desired CA isoform as a target.
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000417251 7001_ $$aČapkauskaitė, Edita$$b1
000417251 7001_ $$aJezepčikas, Linas$$b2
000417251 7001_ $$aLinkuvienė, Vaida$$b3
000417251 7001_ $$aKišonaitė, Miglė$$b4
000417251 7001_ $$aSmirnov, Alexey$$b5
000417251 7001_ $$aManakova, Elena$$b6
000417251 7001_ $$0P:(DE-H253)PIP1018629$$aGrazulis, Saulius$$b7
000417251 7001_ $$00000-0002-6178-6276$$aMatulis, Daumantas$$b8$$eCorresponding author
000417251 77318 $$2Crossref$$3journal-article$$a10.1016/j.ejmech.2018.06.059$$b : Elsevier BV, 2018-08-01$$p61-78$$tEuropean Journal of Medicinal Chemistry$$v156$$x0223-5234$$y2018
000417251 773__ $$0PERI:(DE-600)2005170-0$$a10.1016/j.ejmech.2018.06.059$$gVol. 156, p. 61 - 78$$p61-78$$tEuropean journal of medicinal chemistry$$v156$$x0223-5234$$y2018
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