Molecular Docking Study of Newly Synthesized Thiopyrimidines as Antimicrobial Agents Targeting DNA Gyrase Enzyme
A new series of thiopyrimidine‐5‐carbonitrile derivatives were synthesized and the chemical identity of them was established on the basis of spectral methods. The antimicrobial properties of all derivatives were investigated against Gram‐positive and Gram‐negative bacteria as well as fungal strains....
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| Veröffentlicht in: | Journal of heterocyclic chemistry 2019-07, Vol.56 (7), p.2027-2035 |
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| container_end_page | 2035 |
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| container_issue | 7 |
| container_start_page | 2027 |
| container_title | Journal of heterocyclic chemistry |
| container_volume | 56 |
| creator | El‐serwy, Walaa S. Mohamed, Hanaa S. El‐serwy, Weam S. Mohamed, Neama A. Kassem, Emad M. M. Nossier, Eman S. Shalaby, Al Shimaa G. |
| description | A new series of thiopyrimidine‐5‐carbonitrile derivatives were synthesized and the chemical identity of them was established on the basis of spectral methods. The antimicrobial properties of all derivatives were investigated against Gram‐positive and Gram‐negative bacteria as well as fungal strains. The results of the antimicrobial screening showed that compounds 4, 11, and 12 have a higher and broad spectrum efficacy against all the tested organisms in comparison with the reference drugs. Interestingly, the most active compounds 4 and 12 showed good binding assay results with Escherichia coli DNA gyrase comparable to that of the reference, methotrexate. Furthermore, a molecular docking study of these compounds was carried out to investigate their binding pattern with the target, DNA gyrase. |
| doi_str_mv | 10.1002/jhet.3583 |
| format | Article |
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Furthermore, a molecular docking study of these compounds was carried out to investigate their binding pattern with the target, DNA gyrase.</description><identifier>ISSN: 0022-152X</identifier><identifier>EISSN: 1943-5193</identifier><identifier>DOI: 10.1002/jhet.3583</identifier><language>eng</language><publisher>Hoboken: Wiley Subscription Services, Inc</publisher><subject>Antiinfectives and antibacterials ; Antimicrobial agents ; Binding ; Chemical synthesis ; Deoxyribonucleic acid ; Derivatives ; DNA ; E coli ; Methotrexate ; Molecular docking ; Organic chemistry ; Spectral methods</subject><ispartof>Journal of heterocyclic chemistry, 2019-07, Vol.56 (7), p.2027-2035</ispartof><rights>2019 Wiley Periodicals, Inc.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c2973-d1a968c2ded1a66f829619a03e548b5962494257743b485af8f00586ac733d7e3</citedby><cites>FETCH-LOGICAL-c2973-d1a968c2ded1a66f829619a03e548b5962494257743b485af8f00586ac733d7e3</cites><orcidid>0000-0001-6159-5333</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%2Fjhet.3583$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fjhet.3583$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,780,784,1417,27924,27925,45574,45575</link.rule.ids></links><search><creatorcontrib>El‐serwy, Walaa S.</creatorcontrib><creatorcontrib>Mohamed, Hanaa S.</creatorcontrib><creatorcontrib>El‐serwy, Weam S.</creatorcontrib><creatorcontrib>Mohamed, Neama A.</creatorcontrib><creatorcontrib>Kassem, Emad M. M.</creatorcontrib><creatorcontrib>Nossier, Eman S.</creatorcontrib><creatorcontrib>Shalaby, Al Shimaa G.</creatorcontrib><title>Molecular Docking Study of Newly Synthesized Thiopyrimidines as Antimicrobial Agents Targeting DNA Gyrase Enzyme</title><title>Journal of heterocyclic chemistry</title><description>A new series of thiopyrimidine‐5‐carbonitrile derivatives were synthesized and the chemical identity of them was established on the basis of spectral methods. The antimicrobial properties of all derivatives were investigated against Gram‐positive and Gram‐negative bacteria as well as fungal strains. The results of the antimicrobial screening showed that compounds 4, 11, and 12 have a higher and broad spectrum efficacy against all the tested organisms in comparison with the reference drugs. Interestingly, the most active compounds 4 and 12 showed good binding assay results with Escherichia coli DNA gyrase comparable to that of the reference, methotrexate. Furthermore, a molecular docking study of these compounds was carried out to investigate their binding pattern with the target, DNA gyrase.</description><subject>Antiinfectives and antibacterials</subject><subject>Antimicrobial agents</subject><subject>Binding</subject><subject>Chemical synthesis</subject><subject>Deoxyribonucleic acid</subject><subject>Derivatives</subject><subject>DNA</subject><subject>E coli</subject><subject>Methotrexate</subject><subject>Molecular docking</subject><subject>Organic chemistry</subject><subject>Spectral methods</subject><issn>0022-152X</issn><issn>1943-5193</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp1kDFPwzAQhS0EEqUw8A8sMTGkje04ccaolBZUytAgsUVucmld0qTYiSr31-NQVqa7p_vuTu8hdE_8EfF9Ot5toR0xLtgFGpA4YB4nMbtEAzejHuH08xrdGLNzkrAoGqDDW1NB3lVS46cm_1L1Bq_arrC4KfESjpXFK1u3WzDqBAVOt6o5WK32qlA1GCwNTurWyVw3ayUrnGygbg1Opd5A2x97WiZ4ZrU0gKf1ye7hFl2VsjJw91eH6ON5mk7m3uJ99jJJFl5O44h5BZFxKHJagOvCsBQ0DkksfQY8EGsehzSIA8qjKGDrQHBZitL3uQhlHjFWRMCG6OF896Cb7w5Mm-2aTtfuZUYpp5QJQYWjHs-UM2CMhjI7OHdS24z4WR9o1gea9YE6dnxmj6oC-z-Yvc6n6e_GDyRyeDU</recordid><startdate>201907</startdate><enddate>201907</enddate><creator>El‐serwy, Walaa S.</creator><creator>Mohamed, Hanaa S.</creator><creator>El‐serwy, Weam S.</creator><creator>Mohamed, Neama A.</creator><creator>Kassem, Emad M. M.</creator><creator>Nossier, Eman S.</creator><creator>Shalaby, Al Shimaa G.</creator><general>Wiley Subscription Services, Inc</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0001-6159-5333</orcidid></search><sort><creationdate>201907</creationdate><title>Molecular Docking Study of Newly Synthesized Thiopyrimidines as Antimicrobial Agents Targeting DNA Gyrase Enzyme</title><author>El‐serwy, Walaa S. ; Mohamed, Hanaa S. ; El‐serwy, Weam S. ; Mohamed, Neama A. ; Kassem, Emad M. 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The results of the antimicrobial screening showed that compounds 4, 11, and 12 have a higher and broad spectrum efficacy against all the tested organisms in comparison with the reference drugs. Interestingly, the most active compounds 4 and 12 showed good binding assay results with Escherichia coli DNA gyrase comparable to that of the reference, methotrexate. Furthermore, a molecular docking study of these compounds was carried out to investigate their binding pattern with the target, DNA gyrase.</abstract><cop>Hoboken</cop><pub>Wiley Subscription Services, Inc</pub><doi>10.1002/jhet.3583</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0001-6159-5333</orcidid></addata></record> |
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| language | eng |
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| subjects | Antiinfectives and antibacterials Antimicrobial agents Binding Chemical synthesis Deoxyribonucleic acid Derivatives DNA E coli Methotrexate Molecular docking Organic chemistry Spectral methods |
| title | Molecular Docking Study of Newly Synthesized Thiopyrimidines as Antimicrobial Agents Targeting DNA Gyrase Enzyme |
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