{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T14:52:20Z","timestamp":1787064740183,"version":"build-2736575974"},"reference-count":37,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2024,1,11]],"date-time":"2024-01-11T00:00:00Z","timestamp":1704931200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry & Biodiversity"],"published-print":{"date-parts":[[2024,2]]},"abstract":"Abstract<\/jats:title>\n \n Herein, an efficient method for the synthesis of a new series of pyrido[2,3\u2010\n d<\/jats:italic>\n ]pyrimidine derivatives has been adopted through the reaction of hydrazinyl pyrido[2,3\u2010\n d<\/jats:italic>\n ] pyrimidine derivative (\n 1<\/jats:bold>\n ) with different electrophilic species, such as ethyl cyanoacetate and different 1,3 diketone derivatives, gave the corresponding derivatives (\n 2<\/jats:bold>\n \u2013\n 5<\/jats:bold>\n ). Meanwhile, pyrido[2,3\u2010\n d<\/jats:italic>\n ][1,2,4]triazolo[4,3\u2010\n a<\/jats:italic>\n ]pyrimidines (\n 6<\/jats:bold>\n \u2013\n 11<\/jats:bold>\n ) were synthesized\n via<\/jats:italic>\n reaction of hydrazine derivative\n 1<\/jats:bold>\n with phenylisothiocyanate, potassium thiocyanate, and carbon disulfide. Compound\n 1<\/jats:bold>\n was also submitted to react with different carbonyl compounds to afford pyrido\u2010pyrimidine derivatives (\n 12<\/jats:bold>\n \u2013\n 15<\/jats:bold>\n ). All the newly synthesized compounds were tested\n in\u2005vitro<\/jats:italic>\n for their antiproliferative activities against HCT\u2010116 and MCF\u20107\u2005cell lines. Compounds\n 2<\/jats:bold>\n ,\n 3<\/jats:bold>\n ,\n 7<\/jats:bold>\n , and\n 8<\/jats:bold>\n displayed very strong inhibitory activity against the two cell lines compared with the standard drug doxorubicin. Furthermore, a docking study of the most active compounds was performed with the thymidylate synthase enzyme (PDB: Code 6qxg). Moreover, DFT calculation was carried out for the most biologically active compounds and a reference drug (Doxorubicin) using the B3LYP\/6\u201031G+(d,p) level of theory. The calculated E\n HOMO<\/jats:sub>\n and E\n LUMO<\/jats:sub>\n energies were used to calculate the global reactivity parameters. Finally, Molecular electrostatic potential (MEP) and structure activity relationship (SAR) were studied to correlate the relation between chemical structure and reactivity.\n <\/jats:p>","DOI":"10.1002\/cbdv.202301682","type":"journal-article","created":{"date-parts":[[2023,12,12]],"date-time":"2023-12-12T16:49:34Z","timestamp":1702399774000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Exploring the Antiproliferative Potency of Pyrido[2,3\u2010\n d<\/i>\n ]Pyrimidine Derivatives: Studies on Design, Synthesis, Anticancer Evaluation, SAR, Docking, and DFT Calculations"],"prefix":"10.1002","volume":"21","author":[{"given":"Eman","family":"Abd\u2010Alsalam","sequence":"first","affiliation":[{"name":"Chemistry Department Faculty of Science Ain shams University Abbassia 11566 Cairo Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hend N.","family":"Hafez","sequence":"additional","affiliation":[{"name":"National Research Center Photochemistry Department (Heterocyclic Unit) Dokki 12622 Cairo Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed G.","family":"Assay","sequence":"additional","affiliation":[{"name":"Chemistry Department Faculty of Science Zagazig University Zagazig 44519 Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali Khalil","family":"Ali","sequence":"additional","affiliation":[{"name":"Chemistry Department Faculty of Science Ain shams University Abbassia 11566 Cairo Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmed F.","family":"El\u2010Farargy","sequence":"additional","affiliation":[{"name":"Chemistry Department Faculty of Science Zagazig University Zagazig 44519 Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3245-1653","authenticated-orcid":false,"given":"Eslam M.","family":"Abbass","sequence":"additional","affiliation":[{"name":"Chemistry Department Faculty of Science Ain shams University Abbassia 11566 Cairo Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,1,11]]},"reference":[{"key":"e_1_2_12_1_1","doi-asserted-by":"publisher","DOI":"10.4155\/fmc-2019-0050"},{"key":"e_1_2_12_2_1","first-page":"81","volume":"9","author":"Kandeel M. 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