{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T20:31:27Z","timestamp":1791491487393,"version":"4.3.4"},"reference-count":43,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2026,3,27]],"date-time":"2026-03-27T00:00:00Z","timestamp":1774569600000},"content-version":"vor","delay-in-days":26,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,3,1]],"date-time":"2026-03-01T00:00:00Z","timestamp":1772323200000},"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":[[2026,3]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Herein, isatin was derivatized into\n                    <jats:italic>tetra<\/jats:italic>\n                    \u2010imine derivative (\n                    <jats:bold>8d<\/jats:bold>\n                    ) using active reactants and their anticancer potential against human breast cancer cell (MCF\u20107), are reported. However, the analytical techniques named FT\u2010IR,\n                    <jats:sup>1<\/jats:sup>\n                    H and\n                    <jats:sup>1<\/jats:sup>\n                    <jats:sup>3<\/jats:sup>\n                    C NMR, were utilized to confirming of the synthesized compounds. In vitro investigation, MTT assay was demonstrated a dose\u2010dependent decrease in MCF\u20107 cell viability, with an IC\n                    <jats:sub>50<\/jats:sub>\n                    of 56\u00a0\u00b5M and 30% viability at 100\u00a0\u00b5M concentration as well. Morphological studies indicated apoptosis as the primary mechanism, evidenced by cell shrinkage, detachment, and reduced density.\n                    <jats:italic>In silico<\/jats:italic>\n                    analysis, the molecular docked complexes showed the strong binding affinity of\n                    <jats:bold>8d<\/jats:bold>\n                    (\u221211.01\u00a0kcal\/mol) to Human 3\u03b1\u2010HSD3, with key interactions involving TYR24, ASN56, and TRP227. Molecular dynamics simulations (100\u00a0ns) confirmed complex stability, with minimal RMSD\/RMSF variations and sustained hydrogen bonding. Radius of gyration and SASA analyses suggested increased protein compactness upon binding. MM\u2010GBSA binding free energy was 11.29\u00a0\u00b1\u00a07.31\u00a0kcal\/mol, dominated by van der Waals contributions. These results highlighted compound\n                    <jats:bold>8d<\/jats:bold>\n                    as a promising scaffold for further development as a breast cancer therapeutic targeting Human 3\u03b1\u2010HSD3.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202501643","type":"journal-article","created":{"date-parts":[[2026,3,27]],"date-time":"2026-03-27T15:49:12Z","timestamp":1774626552000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Isatin\u2010Acenaphthoquinone Derived\n                    <i>tetra<\/i>\n                    \u2010Schiff Base: Synthesis, Molecular Docking, Molecular Dynamics Simulation and Cytotoxic Potential in MCF\u20107 Breast Cancer Cells"],"prefix":"10.1002","volume":"23","author":[{"given":"Suraiya","family":"Khan","sequence":"first","affiliation":[{"name":"Medicinal Chemistry Laboratory\u2010ICEIR, Department of Chemistry Integral University  Lucknow 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