{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T20:14:32Z","timestamp":1791404072251,"version":"4.3.3"},"reference-count":44,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2025,9,17]],"date-time":"2025-09-17T00:00:00Z","timestamp":1758067200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,9,17]],"date-time":"2025-09-17T00:00:00Z","timestamp":1758067200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp;amp; Biodiversity"],"published-print":{"date-parts":[[2025,12]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    A number of pyrazolo[1,5\u2010\n                    <jats:italic>a<\/jats:italic>\n                    ]pyrimidine derivatives were effectively synthesized and described in this work and their biological activity has been checked against MCF\u20107, breast cancer cell line. All synthesized compounds were confirmed by mass and\n                    <jats:sup>1<\/jats:sup>\n                    H and\n                    <jats:sup>13<\/jats:sup>\n                    C NMR spectroscopic techniques. In addition, the molecular docking of these compounds was performed against aromatase (PDB: 3EQM), a breast cancer target. According to the findings of molecular docking experiments, compounds\n                    <jats:bold>2<\/jats:bold>\n                    and\n                    <jats:bold>11<\/jats:bold>\n                    displayed greater binding affinities in comparison to the reference medications letrozole and exemestane. The docking scores for these compounds were \u22127.541 and \u22127.934\u00a0kcal\/mol, respectively. Root mean square deviation (RMSD) and root mean square fluctuation (RMSF) analysis provided further evidence that these interactions are stable. Molecular dynamics (MD) simulations provided further confirmation of this stability. The in vitro cytotoxicity experiments conducted on the MCF\u20107 breast cancer cell line revealed that compounds\n                    <jats:bold>2<\/jats:bold>\n                    and\n                    <jats:bold>11<\/jats:bold>\n                    had noteworthy anticancer activity. The average inhibitory concentration (IC\n                    <jats:sub>50<\/jats:sub>\n                    ) values for these compounds were 21.49\u00a0\u00b1\u00a01.59 and 22.68\u00a0\u00b1\u00a03.25\u00a0\u00b5M, respectively. When compared to the values of doxorubicin (23.88\u00a0\u00b1\u00a02.74\u00a0\u00b5M) and letrozole (38.45\u00a0\u00b1\u00a03.78\u00a0\u00b5M), these values were found to be comparable, indicating that they had a great potential to inhibit cancer. Based on the data, it appears that pyrazolo[1,5\u2010\n                    <jats:italic>a<\/jats:italic>\n                    ]pyrimidine derivatives have the potential to be effective lead candidates for the treatment of breast cancer by targeting aromatase inhibition. It is necessary to do more preclinical and clinical research to investigate the therapeutic potential of these proteins and their mechanism of action in the treatment of breast cancer.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202501510","type":"journal-article","created":{"date-parts":[[2025,9,17]],"date-time":"2025-09-17T20:11:46Z","timestamp":1758139906000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Molecular Docking, Dynamics, and Cytotoxicity Assessment of Pyrazolo[1,5\u2010\n                    <i>a<\/i>\n                    ]pyrimidine Derivatives Against Breast Cancer"],"prefix":"10.1002","volume":"22","author":[{"given":"Gaurav","family":"Patel","sequence":"first","affiliation":[{"name":"Shree M. M. Patel institute of Science and Research Kadi Serva Vishwavidyalaya  Gandhinagar India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rizwan","family":"Ghumara","sequence":"additional","affiliation":[{"name":"Tolani College of Arts and Science  Adipur India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sagarkumar","family":"Patel","sequence":"additional","affiliation":[{"name":"Piramal Pharma Limited  Ahmedabad India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pranaykumar","family":"Shah","sequence":"additional","affiliation":[{"name":"Flamma USA LLC  Malvern Pennsylvania USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Niyati","family":"Patel","sequence":"additional","affiliation":[{"name":"Ramanbhai Patel College of Pharmacy Charotar University of Science and Technology, CHARUSAT Campus  Petlad India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nitin","family":"Lunagariya","sequence":"additional","affiliation":[{"name":"Ramanbhai Patel College of Pharmacy Charotar University of Science and Technology, CHARUSAT Campus  Petlad India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Purvi","family":"Shah","sequence":"additional","affiliation":[{"name":"Ramanbhai Patel College of Pharmacy Charotar University of Science and Technology, CHARUSAT Campus  Petlad India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Suraj","family":"Mali","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences and Technology Birla Institute of Technology  Ranchi India"},{"name":"School of Pharmacy D. 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Patil University  Navi Mumbai India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mehul","family":"Patel","sequence":"additional","affiliation":[{"name":"Ramanbhai Patel College of Pharmacy Charotar University of Science and Technology, CHARUSAT Campus  Petlad India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6748-2137","authenticated-orcid":false,"given":"Umang","family":"Shah","sequence":"additional","affiliation":[{"name":"Ramanbhai Patel College of Pharmacy Charotar University of Science and Technology, CHARUSAT Campus  Petlad India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,9,17]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.3322\/caac.21754"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2024.140987"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.3322\/caac.21262"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.2174\/1573394719666230306121408"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.3322\/caac.21583"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cegh.2024.101733"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.breast.2014.08.009"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2024.140392"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11164-015-2100-8"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.2174\/1871520621666210827104406"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.2174\/1871520621666211026101252"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules28176347"},{"key":"e_1_2_8_14_1","first-page":"1","article-title":"Indole\u20103\u2010carbinol: a plant hormone combatting cancer","author":"Katz E.","year":"2018","journal-title":"F1000Research"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.canlet.2008.01.033"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules13081551"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0030462"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2019.112016"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3MD00476G"},{"key":"e_1_2_8_20_1","doi-asserted-by":"crossref","unstructured":"M. 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