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The application of molecular modelling studies to understand the selectivity and potency of several novel carbonic anhydrase inhibitors

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dc.contributor.authorAkdemir, Atilla
dc.contributor.institutionauthorAKDEMİR, ATİLLA
dc.date.accessioned2020-01-20T20:59:33Z
dc.date.available2020-01-20T20:59:33Z
dc.date.issued2019-11-14T00:00:00Z
dc.description.abstractThe application of molecular modelling studies to understand the selectivity and potency of several novel carbonic anhydrase inhibitorsAtilla AkdemirComputer-Aided Drug Discovery Laboratory, Department of Pharmacology, Faculty of Pharmacy, Bezmialem Vakif University, 34093 Istanbul, Turkeyaakdemir@bezmialem.edu.trCAs are metalloenzymes that catalyse the reversible hydration of carbon dioxide to bicarbonate. Eventhough this is a simple reaction, it influences physiological pH values and provides bicarbonate for bioreactions or maintaining the ion balance.[1,2] Many isoforms exist with different tissue distribution and reaction kinetics and thus CA isoforms are involved in different physiological processes. For example, hCA IX and XII are overexpressed in hypoxic tumour cells and are involved in the survival of those cells. CAs from pathogenic microorganisms are involved in virulence. As such, selective inhibitors of specific target CAs may be drug candidates for antimicrobial or anticancer chemotherapy agents.In both previous and ongoing studies, we synthesized structurally novel sulfonamides and tested them against carbonic anhydrase (CA) isozymes that are considered drug targets for anticancer chemotherapeutics or antimicrobial agents.[3] Several inhibitors have been obtained that selectively and potently inhibit tumour-associated hCA IX/XII or pathenic CAs, while they only show poor inhibition of the widespread off-targets hCA I/II. Molecular modelling studies have been performed to understand the reasons behind the selectivity and potency of these compounds. These results will direct our synthesis efforts in obtaining inhibitors with higher selectivity and potency.References [1] Supuran, C.T.; Scozzafava, A. Carbonic anhydrases as targets for medicinal chemistry. Bioorganic and Medicinal Chemistry 2007, 13, 4336-4350 [2] Supuran, C.T. Carbonic anhydrases: novel therapeutic applications for inhibitors and activators. Nature Reviews Drug Discovery 2008, 2, 168-181 [3] Demir-Yazıcı, K.; Bua, S.; Akgüneş, N.M.; Akdemir, A.; Supuran, C.T. and Güzel-Akdemir, Ö. Indole-based hydrazones containing a sulfonamide moiety as selective inhibitors of tumor-associated human carbonic anhydrase isoforms IX and XII. Internationl Journal of Molecular Science 2019, 20(9), 2354
dc.identifier.citationAkdemir A., -The application of molecular modelling studies to understand the selectivity and potency of several novel carbonic anhydrase inhibitors-, the 4th International Satellite Meeting on Carbonic Anhydrase, Parma, İtalya, 14 - 17 Kasım 2019
dc.identifier.urihttps://openaccess.bezmialem.edu.tr/handle/20.500.12645/13455
dc.language.isoen
dc.titleThe application of molecular modelling studies to understand the selectivity and potency of several novel carbonic anhydrase inhibitors
dc.typeConference Paper
dspace.entity.typePublication
local.avesis.idf5915fdc-beaf-4ece-b877-fb96713a553b
local.publication.isinternational1
relation.isAuthorOfPublication19bc513a-c695-4e72-ba1d-83b8d6c574c8
relation.isAuthorOfPublication.latestForDiscovery19bc513a-c695-4e72-ba1d-83b8d6c574c8
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