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Complexes are characterized by Fourier transform infrared spectra (FTIR), high resolution mass spectrometry (HRMS), and UV\u2013vis spectroscopic techniques. Square pyramidal geometry of the complex\n                    <jats:bold>1<\/jats:bold>\n                    was determined using computational study [density functional theory (DFT) function (B3LYP\/ LANL2DZ)]. The characteristic Fe(II) to Fe (III) oxidation and Fe(III) to Fe(II) reduction peaks were observed in the desired potential range for complexes\n                    <jats:bold>1<\/jats:bold>\n                    and\n                    <jats:bold>2<\/jats:bold>\n                    , respectively. Iron complexes demonstrated anticancer effective hydrolytic DNA cleavage efficacy and efficient groove binding prosperity toward DNA with intrinsic and apparent binding constant values of the order of 10\n                    <jats:sup>5\u2009<\/jats:sup>\n                    M\n                    <jats:sup>\u22121<\/jats:sup>\n                    . The complexes displayed good binding capabilities to carrier protein bovine serum albumin (BSA). The experimental DNA and BSA binding nature was validated through molecular docking study. Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET)drug screening profiling indicates that complex\n                    <jats:bold>1<\/jats:bold>\n                    satisfies all of Lipinski rule with good cell permeability, solubility, lipophilicity, and nontoxicity. Complexes show efficient anticancer activity in MCF\u20107 cell lines through apoptotic pathway. Complex\n                    <jats:bold>1<\/jats:bold>\n                    is found to have better biological activity compared to\n                    <jats:bold>2<\/jats:bold>\n                    due to softer nature of Fe(II) ion.\n                  <\/jats:p>","DOI":"10.1002\/cmdc.202501021","type":"journal-article","created":{"date-parts":[[2026,3,31]],"date-time":"2026-03-31T18:28:36Z","timestamp":1774981716000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Exploration of the Anticancer Efficacy and In Silico Drug Screening Study of Fe(II) and Fe(III) Complexes of Schiff Base and Phenanthroline Ligand"],"prefix":"10.1002","volume":"21","author":[{"given":"Jansi Rani","family":"J","sequence":"first","affiliation":[{"name":"Department of Chemistry School of Advanced Sciences Vellore Institute of Technology  Vellore 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Sciences and Technology Vellore Institute of Technology  Vellore India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1658-5392","authenticated-orcid":false,"given":"Sovan","family":"Roy","sequence":"additional","affiliation":[{"name":"Department of Chemistry School of Advanced Sciences Vellore Institute of Technology  Vellore 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