Biological evaluation, docking studies, and in silico ADME prediction of some pyrimidine and pyridine derivatives as potential EGFRWT and EGFRT790M inhibitors
Herein, a set of pyridine and pyrimidine derivatives were assessed for their impact on the cell cycle and apoptosis. Human breast cancer (MCF7), hepatocellular carcinoma (HEPG2), larynx cancer (HEP2), lung cancer (H460), colon cancers (HCT116 and Caco2), and hypopharyngeal cancer (FADU), and normal...
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| creator | Al-Warhi, Tarfah Al-Karmalawy, Ahmed A. Elmaaty, Ayman Abo Alshubramy, Maha A. Abdel-Motaal, Marwa Majrashi, Taghreed A. Asem, Medhat Nabil, Ahmed Eldehna, Wagdy M. Sharaky, Marwa |
| description | Herein, a set of pyridine and pyrimidine derivatives were assessed for their impact on the cell cycle and apoptosis. Human breast cancer (MCF7), hepatocellular carcinoma (HEPG2), larynx cancer (HEP2), lung cancer (H460), colon cancers (HCT116 and Caco2), and hypopharyngeal cancer (FADU), and normal Vero cell lines were used. Compounds 8 and 14 displayed outstanding effects on the investigated cell lines and were further tested for their antioxidant activity in MCF7, H460, FADU, HEP2, HEPG2, HCT116, Caco2, and Vero cells by measuring superoxide dismutase (SOD), malondialdehyde content (MDA), reduced glutathione (GSH), and nitric oxide (NO) content. Besides, Annexin V-FITC apoptosis detection and cell cycle DNA index using the HEPG-2 cell line were established on both compounds as well. Furthermore, compounds 8 and 14 were assessed for their EGFR kinase (Wild and T790M) inhibitory activities, revealing eligible potential. Additionally, molecular docking, ADME, and SAR studies were carried out for the investigated candidates. |
| doi_str_mv | 10.1080/14756366.2022.2135512 |
| format | Article |
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Human breast cancer (MCF7), hepatocellular carcinoma (HEPG2), larynx cancer (HEP2), lung cancer (H460), colon cancers (HCT116 and Caco2), and hypopharyngeal cancer (FADU), and normal Vero cell lines were used. Compounds 8 and 14 displayed outstanding effects on the investigated cell lines and were further tested for their antioxidant activity in MCF7, H460, FADU, HEP2, HEPG2, HCT116, Caco2, and Vero cells by measuring superoxide dismutase (SOD), malondialdehyde content (MDA), reduced glutathione (GSH), and nitric oxide (NO) content. Besides, Annexin V-FITC apoptosis detection and cell cycle DNA index using the HEPG-2 cell line were established on both compounds as well. Furthermore, compounds 8 and 14 were assessed for their EGFR kinase (Wild and T790M) inhibitory activities, revealing eligible potential. Additionally, molecular docking, ADME, and SAR studies were carried out for the investigated candidates.</description><identifier>ISSN: 1475-6366</identifier><identifier>EISSN: 1475-6374</identifier><identifier>DOI: 10.1080/14756366.2022.2135512</identifier><identifier>PMID: 36317648</identifier><language>eng</language><publisher>Abingdon: Taylor & Francis</publisher><subject>Annexin V ; Antioxidants ; Apoptosis ; Breast cancer ; Breast carcinoma ; Cancer therapies ; Cell cycle ; Cell growth ; Chemistry ; Colon cancer ; Cytotoxicity ; EGFR ; Enzymes ; Glutathione ; Hepatocellular carcinoma ; in silico ; Investigations ; in vitro ; Kinases ; Laryngeal cancer ; Laryngeal carcinoma ; Larynx ; Liver cancer ; Lung cancer ; Metabolism ; Nitric oxide ; Oxidative stress ; Pharmaceutical sciences ; Pharmacy ; Pyridine/pyrimidine derivatives ; Pyridines ; Research Paper ; Signal transduction ; Superoxide dismutase ; Throat cancer ; Tumor cell lines ; Vero cells</subject><ispartof>Journal of enzyme inhibition and medicinal chemistry, 2023-12, Vol.38 (1), p.176-191</ispartof><rights>2022 The Author(s). 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Published by Informa UK Limited, trading as Taylor & Francis Group. 2022 The Author(s)</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0001-6996-4017 ; 0000-0002-8173-6073</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC9635468/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC9635468/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,723,776,780,860,881,2096,27479,27901,27902,53766,53768,59116,59117</link.rule.ids></links><search><creatorcontrib>Al-Warhi, Tarfah</creatorcontrib><creatorcontrib>Al-Karmalawy, Ahmed A.</creatorcontrib><creatorcontrib>Elmaaty, Ayman Abo</creatorcontrib><creatorcontrib>Alshubramy, Maha A.</creatorcontrib><creatorcontrib>Abdel-Motaal, Marwa</creatorcontrib><creatorcontrib>Majrashi, Taghreed A.</creatorcontrib><creatorcontrib>Asem, Medhat</creatorcontrib><creatorcontrib>Nabil, Ahmed</creatorcontrib><creatorcontrib>Eldehna, Wagdy M.</creatorcontrib><creatorcontrib>Sharaky, Marwa</creatorcontrib><title>Biological evaluation, docking studies, and in silico ADME prediction of some pyrimidine and pyridine derivatives as potential EGFRWT and EGFRT790M inhibitors</title><title>Journal of enzyme inhibition and medicinal chemistry</title><description>Herein, a set of pyridine and pyrimidine derivatives were assessed for their impact on the cell cycle and apoptosis. Human breast cancer (MCF7), hepatocellular carcinoma (HEPG2), larynx cancer (HEP2), lung cancer (H460), colon cancers (HCT116 and Caco2), and hypopharyngeal cancer (FADU), and normal Vero cell lines were used. Compounds 8 and 14 displayed outstanding effects on the investigated cell lines and were further tested for their antioxidant activity in MCF7, H460, FADU, HEP2, HEPG2, HCT116, Caco2, and Vero cells by measuring superoxide dismutase (SOD), malondialdehyde content (MDA), reduced glutathione (GSH), and nitric oxide (NO) content. Besides, Annexin V-FITC apoptosis detection and cell cycle DNA index using the HEPG-2 cell line were established on both compounds as well. Furthermore, compounds 8 and 14 were assessed for their EGFR kinase (Wild and T790M) inhibitory activities, revealing eligible potential. Additionally, molecular docking, ADME, and SAR studies were carried out for the investigated candidates.</description><subject>Annexin V</subject><subject>Antioxidants</subject><subject>Apoptosis</subject><subject>Breast cancer</subject><subject>Breast carcinoma</subject><subject>Cancer therapies</subject><subject>Cell cycle</subject><subject>Cell growth</subject><subject>Chemistry</subject><subject>Colon cancer</subject><subject>Cytotoxicity</subject><subject>EGFR</subject><subject>Enzymes</subject><subject>Glutathione</subject><subject>Hepatocellular carcinoma</subject><subject>in silico</subject><subject>Investigations</subject><subject>in vitro</subject><subject>Kinases</subject><subject>Laryngeal cancer</subject><subject>Laryngeal carcinoma</subject><subject>Larynx</subject><subject>Liver cancer</subject><subject>Lung cancer</subject><subject>Metabolism</subject><subject>Nitric oxide</subject><subject>Oxidative stress</subject><subject>Pharmaceutical sciences</subject><subject>Pharmacy</subject><subject>Pyridine/pyrimidine derivatives</subject><subject>Pyridines</subject><subject>Research Paper</subject><subject>Signal transduction</subject><subject>Superoxide dismutase</subject><subject>Throat cancer</subject><subject>Tumor cell lines</subject><subject>Vero cells</subject><issn>1475-6366</issn><issn>1475-6374</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>0YH</sourceid><sourceid>BENPR</sourceid><sourceid>DOA</sourceid><recordid>eNp9kttu1DAQhiMEoqXwCEiWuO0uPsVObhClbEulVkhoJS4tx4ftLNk42MmifRmeFSe7IPWGK8-M__lGM_qL4i3BS4Ir_J5wWQomxJJiSpeUsLIk9FlxPtUXgkn-_F8sxFnxKqUtxpRQwl8WZ0wwIgWvzovfnyC0YQNGt8jtdTvqAUJ3iWwwP6DboDSMFly6RLqzCDqUoAUT0NXnhxXqo7NgJj0KHqWwc6g_RNiBhc7NDVM6J9ZF2Gf03iWkE-rD4LoB8szV7c237-tZPIVrWeOHPOcRGhhCTK-LF163yb05vRfF-ma1vv6yuP96e3d9db-wrKTDopFVnQ_AOTeVsdI6wzxnVrhGMi8a76mklGmnG-0s545ibjFmrmmqSkvPLoq7I9YGvVV93kHHgwoa1FwIcaN0HMC0TmnrS5JbyoZQXjNce1qWdSMNI5V2BGfWhyOrH5udsyYvGnX7BPr0p4NHtQl7VQtWclFlwLsTIIafo0uD2oYxdnl9xQjGUnJC6_-paE3kRCppVn08qqDzIe70rxBbqwZ9aEP0UXcGZqiaLKX-WkpNllInS7E_-8G_NQ</recordid><startdate>20231201</startdate><enddate>20231201</enddate><creator>Al-Warhi, Tarfah</creator><creator>Al-Karmalawy, Ahmed A.</creator><creator>Elmaaty, Ayman Abo</creator><creator>Alshubramy, Maha A.</creator><creator>Abdel-Motaal, Marwa</creator><creator>Majrashi, Taghreed A.</creator><creator>Asem, Medhat</creator><creator>Nabil, Ahmed</creator><creator>Eldehna, Wagdy M.</creator><creator>Sharaky, Marwa</creator><general>Taylor & Francis</general><general>Taylor & Francis Ltd</general><general>Taylor & Francis Group</general><scope>0YH</scope><scope>3V.</scope><scope>7T5</scope><scope>7X7</scope><scope>7XB</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>CCPQU</scope><scope>COVID</scope><scope>DWQXO</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>H94</scope><scope>K9.</scope><scope>M0S</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>5PM</scope><scope>DOA</scope><orcidid>https://orcid.org/0000-0001-6996-4017</orcidid><orcidid>https://orcid.org/0000-0002-8173-6073</orcidid></search><sort><creationdate>20231201</creationdate><title>Biological evaluation, docking studies, and in silico ADME prediction of some pyrimidine and pyridine derivatives as potential EGFRWT and EGFRT790M inhibitors</title><author>Al-Warhi, Tarfah ; Al-Karmalawy, Ahmed A. ; Elmaaty, Ayman Abo ; Alshubramy, Maha A. ; Abdel-Motaal, Marwa ; Majrashi, Taghreed A. ; Asem, Medhat ; Nabil, Ahmed ; Eldehna, Wagdy M. ; Sharaky, Marwa</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-d352t-b789355444c8cd7dec3f43d6eb73f6bff27223aeabaed44e204d003ebb88a7f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Annexin V</topic><topic>Antioxidants</topic><topic>Apoptosis</topic><topic>Breast cancer</topic><topic>Breast carcinoma</topic><topic>Cancer therapies</topic><topic>Cell cycle</topic><topic>Cell growth</topic><topic>Chemistry</topic><topic>Colon cancer</topic><topic>Cytotoxicity</topic><topic>EGFR</topic><topic>Enzymes</topic><topic>Glutathione</topic><topic>Hepatocellular carcinoma</topic><topic>in silico</topic><topic>Investigations</topic><topic>in vitro</topic><topic>Kinases</topic><topic>Laryngeal cancer</topic><topic>Laryngeal carcinoma</topic><topic>Larynx</topic><topic>Liver cancer</topic><topic>Lung cancer</topic><topic>Metabolism</topic><topic>Nitric oxide</topic><topic>Oxidative stress</topic><topic>Pharmaceutical sciences</topic><topic>Pharmacy</topic><topic>Pyridine/pyrimidine derivatives</topic><topic>Pyridines</topic><topic>Research Paper</topic><topic>Signal transduction</topic><topic>Superoxide dismutase</topic><topic>Throat cancer</topic><topic>Tumor cell lines</topic><topic>Vero cells</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Al-Warhi, Tarfah</creatorcontrib><creatorcontrib>Al-Karmalawy, Ahmed A.</creatorcontrib><creatorcontrib>Elmaaty, Ayman Abo</creatorcontrib><creatorcontrib>Alshubramy, Maha A.</creatorcontrib><creatorcontrib>Abdel-Motaal, Marwa</creatorcontrib><creatorcontrib>Majrashi, Taghreed A.</creatorcontrib><creatorcontrib>Asem, Medhat</creatorcontrib><creatorcontrib>Nabil, Ahmed</creatorcontrib><creatorcontrib>Eldehna, Wagdy M.</creatorcontrib><creatorcontrib>Sharaky, Marwa</creatorcontrib><collection>Taylor & Francis Open Access</collection><collection>ProQuest Central (Corporate)</collection><collection>Immunology Abstracts</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>ProQuest One Community College</collection><collection>Coronavirus Research Database</collection><collection>ProQuest Central Korea</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>AIDS and Cancer Research Abstracts</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>PubMed Central (Full Participant titles)</collection><collection>DOAJ Directory of Open Access Journals</collection><jtitle>Journal of enzyme inhibition and medicinal chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Al-Warhi, Tarfah</au><au>Al-Karmalawy, Ahmed A.</au><au>Elmaaty, Ayman Abo</au><au>Alshubramy, Maha A.</au><au>Abdel-Motaal, Marwa</au><au>Majrashi, Taghreed A.</au><au>Asem, Medhat</au><au>Nabil, Ahmed</au><au>Eldehna, Wagdy M.</au><au>Sharaky, Marwa</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Biological evaluation, docking studies, and in silico ADME prediction of some pyrimidine and pyridine derivatives as potential EGFRWT and EGFRT790M inhibitors</atitle><jtitle>Journal of enzyme inhibition and medicinal chemistry</jtitle><date>2023-12-01</date><risdate>2023</risdate><volume>38</volume><issue>1</issue><spage>176</spage><epage>191</epage><pages>176-191</pages><issn>1475-6366</issn><eissn>1475-6374</eissn><abstract>Herein, a set of pyridine and pyrimidine derivatives were assessed for their impact on the cell cycle and apoptosis. Human breast cancer (MCF7), hepatocellular carcinoma (HEPG2), larynx cancer (HEP2), lung cancer (H460), colon cancers (HCT116 and Caco2), and hypopharyngeal cancer (FADU), and normal Vero cell lines were used. Compounds 8 and 14 displayed outstanding effects on the investigated cell lines and were further tested for their antioxidant activity in MCF7, H460, FADU, HEP2, HEPG2, HCT116, Caco2, and Vero cells by measuring superoxide dismutase (SOD), malondialdehyde content (MDA), reduced glutathione (GSH), and nitric oxide (NO) content. Besides, Annexin V-FITC apoptosis detection and cell cycle DNA index using the HEPG-2 cell line were established on both compounds as well. Furthermore, compounds 8 and 14 were assessed for their EGFR kinase (Wild and T790M) inhibitory activities, revealing eligible potential. Additionally, molecular docking, ADME, and SAR studies were carried out for the investigated candidates.</abstract><cop>Abingdon</cop><pub>Taylor & Francis</pub><pmid>36317648</pmid><doi>10.1080/14756366.2022.2135512</doi><tpages>16</tpages><orcidid>https://orcid.org/0000-0001-6996-4017</orcidid><orcidid>https://orcid.org/0000-0002-8173-6073</orcidid><oa>free_for_read</oa></addata></record> |
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| source | Taylor & Francis Open Access; DOAJ Directory of Open Access Journals; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; PubMed Central |
| subjects | Annexin V Antioxidants Apoptosis Breast cancer Breast carcinoma Cancer therapies Cell cycle Cell growth Chemistry Colon cancer Cytotoxicity EGFR Enzymes Glutathione Hepatocellular carcinoma in silico Investigations in vitro Kinases Laryngeal cancer Laryngeal carcinoma Larynx Liver cancer Lung cancer Metabolism Nitric oxide Oxidative stress Pharmaceutical sciences Pharmacy Pyridine/pyrimidine derivatives Pyridines Research Paper Signal transduction Superoxide dismutase Throat cancer Tumor cell lines Vero cells |
| title | Biological evaluation, docking studies, and in silico ADME prediction of some pyrimidine and pyridine derivatives as potential EGFRWT and EGFRT790M inhibitors |
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