Nitrate Esters of Heteroaromatic Compounds as Candida albicans CYP51 Enzyme Inhibitors
Four heteroaromatic compounds bearing nitrate esters were selected using a virtual‐screening procedure as putative sterol 14α‐demethylase (CYP51) Candida albicans inhibitors. Compounds were examined for their inhibition on C. albicans growth and biofilm formation as well as for their toxicity. NMR s...
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| Veröffentlicht in: | ChemMedChem 2018-02, Vol.13 (3), p.251-258 |
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| creator | Smiljkovic, Marija Matsoukas, Minos‐Timotheos Kritsi, Eftichia Zelenko, Urska Grdadolnik, Simona Golic Calhelha, Ricardo C. Ferreira, Isabel C. F. R. Sankovic‐Babic, Snezana Glamoclija, Jasmina Fotopoulou, Theano Koufaki, Maria Zoumpoulakis, Panagiotis Sokovic, Marina |
| description | Four heteroaromatic compounds bearing nitrate esters were selected using a virtual‐screening procedure as putative sterol 14α‐demethylase (CYP51) Candida albicans inhibitors. Compounds were examined for their inhibition on C. albicans growth and biofilm formation as well as for their toxicity. NMR spectroscopy studies, in silico docking, and molecular dynamics simulations were used to investigate further the selectivity of these compounds to fungal CYP51. All compounds exhibited good antimicrobial properties, indicated with low minimal inhibitory concentrations and ability to inhibit formation of fungal biofilm. Moreover, all of the compounds had the ability to inhibit growth of C. albicans cells. N‐(2‐Nitrooxyethyl)‐1Η‐indole‐2‐carboxamide was the only compound with selectivity on C. albicans CYP51 that did not exhibit cytotoxic effect on cells isolated from liver and should be further investigated for selective application in new leads for the treatment of candidiasis.
Stopping growth: Virtual screening reveals some nitrate esters as compounds with antimicrobial activity. From them, N‐(2‐nitrooxyethyl)‐1H‐indol‐2‐carboxamide (MK55) exhibits good inhibitory potential and selectivity on C. albicans growth and no cytotoxic effects. |
| doi_str_mv | 10.1002/cmdc.201700602 |
| format | Article |
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Stopping growth: Virtual screening reveals some nitrate esters as compounds with antimicrobial activity. From them, N‐(2‐nitrooxyethyl)‐1H‐indol‐2‐carboxamide (MK55) exhibits good inhibitory potential and selectivity on C. albicans growth and no cytotoxic effects.</description><identifier>ISSN: 1860-7179</identifier><identifier>EISSN: 1860-7187</identifier><identifier>DOI: 10.1002/cmdc.201700602</identifier><identifier>PMID: 29235267</identifier><language>eng</language><publisher>Germany: Wiley Subscription Services, Inc</publisher><subject>14-alpha Demethylase Inhibitors - chemical synthesis ; 14-alpha Demethylase Inhibitors - pharmacology ; 14-alpha Demethylase Inhibitors - toxicity ; Amides - chemical synthesis ; Amides - pharmacology ; Amides - toxicity ; Animals ; Antifungal Agents - chemical synthesis ; Antifungal Agents - pharmacology ; Antifungal Agents - toxicity ; antimicrobial activity ; Biofilms ; Biofilms - drug effects ; Candida albicans ; Candida albicans - enzymology ; Candidiasis ; Cell Line ; Cell Survival - drug effects ; Cytotoxicity ; Drug Design ; Enzyme inhibitors ; Esters ; Esters - chemistry ; Esters - pharmacology ; Fungi ; Hepatocytes ; Heterocyclic compounds ; Humans ; Indoles ; Indoles - chemical synthesis ; Indoles - pharmacology ; Indoles - toxicity ; inhibitors ; Liver ; Liver - cytology ; Magnetic resonance spectroscopy ; Microbial Sensitivity Tests ; Molecular docking ; Molecular Docking Simulation ; Molecular dynamics ; Molecular Dynamics Simulation ; Molecular Structure ; Nitrate esters ; NMR spectroscopy ; Protein Binding ; Selectivity ; Sterol 14-Demethylase - metabolism ; Structure-Activity Relationship ; Studies ; Swine ; Toxicity ; virtual screening</subject><ispartof>ChemMedChem, 2018-02, Vol.13 (3), p.251-258</ispartof><rights>2018 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim</rights><rights>2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.</rights><rights>2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c4392-fc288fd8056a5d38fda40687d36a21c0e58effb09a0da4fd73d2a885f9f00fd63</citedby><cites>FETCH-LOGICAL-c4392-fc288fd8056a5d38fda40687d36a21c0e58effb09a0da4fd73d2a885f9f00fd63</cites><orcidid>0000-0001-9348-6078</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fcmdc.201700602$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fcmdc.201700602$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>315,781,785,1418,27929,27930,45579,45580</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/29235267$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Smiljkovic, Marija</creatorcontrib><creatorcontrib>Matsoukas, Minos‐Timotheos</creatorcontrib><creatorcontrib>Kritsi, Eftichia</creatorcontrib><creatorcontrib>Zelenko, Urska</creatorcontrib><creatorcontrib>Grdadolnik, Simona Golic</creatorcontrib><creatorcontrib>Calhelha, Ricardo C.</creatorcontrib><creatorcontrib>Ferreira, Isabel C. F. R.</creatorcontrib><creatorcontrib>Sankovic‐Babic, Snezana</creatorcontrib><creatorcontrib>Glamoclija, Jasmina</creatorcontrib><creatorcontrib>Fotopoulou, Theano</creatorcontrib><creatorcontrib>Koufaki, Maria</creatorcontrib><creatorcontrib>Zoumpoulakis, Panagiotis</creatorcontrib><creatorcontrib>Sokovic, Marina</creatorcontrib><title>Nitrate Esters of Heteroaromatic Compounds as Candida albicans CYP51 Enzyme Inhibitors</title><title>ChemMedChem</title><addtitle>ChemMedChem</addtitle><description>Four heteroaromatic compounds bearing nitrate esters were selected using a virtual‐screening procedure as putative sterol 14α‐demethylase (CYP51) Candida albicans inhibitors. Compounds were examined for their inhibition on C. albicans growth and biofilm formation as well as for their toxicity. NMR spectroscopy studies, in silico docking, and molecular dynamics simulations were used to investigate further the selectivity of these compounds to fungal CYP51. All compounds exhibited good antimicrobial properties, indicated with low minimal inhibitory concentrations and ability to inhibit formation of fungal biofilm. Moreover, all of the compounds had the ability to inhibit growth of C. albicans cells. N‐(2‐Nitrooxyethyl)‐1Η‐indole‐2‐carboxamide was the only compound with selectivity on C. albicans CYP51 that did not exhibit cytotoxic effect on cells isolated from liver and should be further investigated for selective application in new leads for the treatment of candidiasis.
Stopping growth: Virtual screening reveals some nitrate esters as compounds with antimicrobial activity. From them, N‐(2‐nitrooxyethyl)‐1H‐indol‐2‐carboxamide (MK55) exhibits good inhibitory potential and selectivity on C. albicans growth and no cytotoxic effects.</description><subject>14-alpha Demethylase Inhibitors - chemical synthesis</subject><subject>14-alpha Demethylase Inhibitors - pharmacology</subject><subject>14-alpha Demethylase Inhibitors - toxicity</subject><subject>Amides - chemical synthesis</subject><subject>Amides - pharmacology</subject><subject>Amides - toxicity</subject><subject>Animals</subject><subject>Antifungal Agents - chemical synthesis</subject><subject>Antifungal Agents - pharmacology</subject><subject>Antifungal Agents - toxicity</subject><subject>antimicrobial activity</subject><subject>Biofilms</subject><subject>Biofilms - drug effects</subject><subject>Candida albicans</subject><subject>Candida albicans - enzymology</subject><subject>Candidiasis</subject><subject>Cell Line</subject><subject>Cell Survival - drug effects</subject><subject>Cytotoxicity</subject><subject>Drug Design</subject><subject>Enzyme inhibitors</subject><subject>Esters</subject><subject>Esters - chemistry</subject><subject>Esters - pharmacology</subject><subject>Fungi</subject><subject>Hepatocytes</subject><subject>Heterocyclic compounds</subject><subject>Humans</subject><subject>Indoles</subject><subject>Indoles - chemical synthesis</subject><subject>Indoles - pharmacology</subject><subject>Indoles - toxicity</subject><subject>inhibitors</subject><subject>Liver</subject><subject>Liver - cytology</subject><subject>Magnetic resonance spectroscopy</subject><subject>Microbial Sensitivity Tests</subject><subject>Molecular docking</subject><subject>Molecular Docking Simulation</subject><subject>Molecular dynamics</subject><subject>Molecular Dynamics Simulation</subject><subject>Molecular Structure</subject><subject>Nitrate esters</subject><subject>NMR spectroscopy</subject><subject>Protein Binding</subject><subject>Selectivity</subject><subject>Sterol 14-Demethylase - metabolism</subject><subject>Structure-Activity Relationship</subject><subject>Studies</subject><subject>Swine</subject><subject>Toxicity</subject><subject>virtual screening</subject><issn>1860-7179</issn><issn>1860-7187</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkMtLAzEQxoMotj6uHiXgeesk-0qOslZbqI-DCp5CukkwpbupyS5S_3pTWuvR03zM_OYb5kPogsCIANDrulH1iAIpAQqgB2hIWAFJSVh5uNclH6CTEBYAWcYIO0YDymma06IcordH23nZaTwOnfYBO4MnOionvWtkZ2tcuWbl-lYFLAOuZKusklgu57aWbWy8P-cEj9vvdaPxtP2wc9s5H87QkZHLoM939RS93o1fqkkye7qfVjezpM5SThNTU8aMYpAXMldplDKDgpUqLSQlNeicaWPmwCXEiVFlqqhkLDfcABhVpKfoauu78u6z16ETC9f7Np4UhHNO4pNZGanRlqq9C8FrI1beNtKvBQGxiVFsYhT7GOPC5c62nzda7fHf3CLAt8CXXer1P3aierit_sx_AAHYfok</recordid><startdate>20180206</startdate><enddate>20180206</enddate><creator>Smiljkovic, Marija</creator><creator>Matsoukas, Minos‐Timotheos</creator><creator>Kritsi, Eftichia</creator><creator>Zelenko, Urska</creator><creator>Grdadolnik, Simona Golic</creator><creator>Calhelha, Ricardo C.</creator><creator>Ferreira, Isabel C. F. R.</creator><creator>Sankovic‐Babic, Snezana</creator><creator>Glamoclija, Jasmina</creator><creator>Fotopoulou, Theano</creator><creator>Koufaki, Maria</creator><creator>Zoumpoulakis, Panagiotis</creator><creator>Sokovic, Marina</creator><general>Wiley Subscription Services, Inc</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QO</scope><scope>7TK</scope><scope>7U7</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>K9.</scope><scope>P64</scope><scope>RC3</scope><orcidid>https://orcid.org/0000-0001-9348-6078</orcidid></search><sort><creationdate>20180206</creationdate><title>Nitrate Esters of Heteroaromatic Compounds as Candida albicans CYP51 Enzyme Inhibitors</title><author>Smiljkovic, Marija ; Matsoukas, Minos‐Timotheos ; Kritsi, Eftichia ; Zelenko, Urska ; Grdadolnik, Simona Golic ; Calhelha, Ricardo C. ; Ferreira, Isabel C. F. 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F. R.</creatorcontrib><creatorcontrib>Sankovic‐Babic, Snezana</creatorcontrib><creatorcontrib>Glamoclija, Jasmina</creatorcontrib><creatorcontrib>Fotopoulou, Theano</creatorcontrib><creatorcontrib>Koufaki, Maria</creatorcontrib><creatorcontrib>Zoumpoulakis, Panagiotis</creatorcontrib><creatorcontrib>Sokovic, Marina</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Biotechnology Research Abstracts</collection><collection>Neurosciences Abstracts</collection><collection>Toxicology Abstracts</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>Genetics Abstracts</collection><jtitle>ChemMedChem</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Smiljkovic, Marija</au><au>Matsoukas, Minos‐Timotheos</au><au>Kritsi, Eftichia</au><au>Zelenko, Urska</au><au>Grdadolnik, Simona Golic</au><au>Calhelha, Ricardo C.</au><au>Ferreira, Isabel C. F. R.</au><au>Sankovic‐Babic, Snezana</au><au>Glamoclija, Jasmina</au><au>Fotopoulou, Theano</au><au>Koufaki, Maria</au><au>Zoumpoulakis, Panagiotis</au><au>Sokovic, Marina</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Nitrate Esters of Heteroaromatic Compounds as Candida albicans CYP51 Enzyme Inhibitors</atitle><jtitle>ChemMedChem</jtitle><addtitle>ChemMedChem</addtitle><date>2018-02-06</date><risdate>2018</risdate><volume>13</volume><issue>3</issue><spage>251</spage><epage>258</epage><pages>251-258</pages><issn>1860-7179</issn><eissn>1860-7187</eissn><abstract>Four heteroaromatic compounds bearing nitrate esters were selected using a virtual‐screening procedure as putative sterol 14α‐demethylase (CYP51) Candida albicans inhibitors. Compounds were examined for their inhibition on C. albicans growth and biofilm formation as well as for their toxicity. NMR spectroscopy studies, in silico docking, and molecular dynamics simulations were used to investigate further the selectivity of these compounds to fungal CYP51. All compounds exhibited good antimicrobial properties, indicated with low minimal inhibitory concentrations and ability to inhibit formation of fungal biofilm. Moreover, all of the compounds had the ability to inhibit growth of C. albicans cells. N‐(2‐Nitrooxyethyl)‐1Η‐indole‐2‐carboxamide was the only compound with selectivity on C. albicans CYP51 that did not exhibit cytotoxic effect on cells isolated from liver and should be further investigated for selective application in new leads for the treatment of candidiasis.
Stopping growth: Virtual screening reveals some nitrate esters as compounds with antimicrobial activity. From them, N‐(2‐nitrooxyethyl)‐1H‐indol‐2‐carboxamide (MK55) exhibits good inhibitory potential and selectivity on C. albicans growth and no cytotoxic effects.</abstract><cop>Germany</cop><pub>Wiley Subscription Services, Inc</pub><pmid>29235267</pmid><doi>10.1002/cmdc.201700602</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0001-9348-6078</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | 14-alpha Demethylase Inhibitors - chemical synthesis 14-alpha Demethylase Inhibitors - pharmacology 14-alpha Demethylase Inhibitors - toxicity Amides - chemical synthesis Amides - pharmacology Amides - toxicity Animals Antifungal Agents - chemical synthesis Antifungal Agents - pharmacology Antifungal Agents - toxicity antimicrobial activity Biofilms Biofilms - drug effects Candida albicans Candida albicans - enzymology Candidiasis Cell Line Cell Survival - drug effects Cytotoxicity Drug Design Enzyme inhibitors Esters Esters - chemistry Esters - pharmacology Fungi Hepatocytes Heterocyclic compounds Humans Indoles Indoles - chemical synthesis Indoles - pharmacology Indoles - toxicity inhibitors Liver Liver - cytology Magnetic resonance spectroscopy Microbial Sensitivity Tests Molecular docking Molecular Docking Simulation Molecular dynamics Molecular Dynamics Simulation Molecular Structure Nitrate esters NMR spectroscopy Protein Binding Selectivity Sterol 14-Demethylase - metabolism Structure-Activity Relationship Studies Swine Toxicity virtual screening |
| title | Nitrate Esters of Heteroaromatic Compounds as Candida albicans CYP51 Enzyme Inhibitors |
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