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Specifically, the Fe-porphyrin site in this material mimics the heme-center in cytochrome P450, which efficiently catalyzes the aerobic oxidative cyclization of 2-aminophenols with isothiocyanates in water, affording a broad range of biologically relevant 2-aminobenzoxazoles in yields of up to 94% under mild conditions without the need for any external oxidants. Controlled experiments demonstrate the crucial role of molecular oxygen, indicating a radical-mediated reaction pathway. XAS provides insights into the local atomic structure, unravelling the key Fe(III)-active site influencing the reaction mechanism. Thermodynamically favorable formation of redox-active ligand and detailed mechanistic insights into the electron-transfer-mediated catalytic transformation are gained from quantum-chemical calculations. Oxygen activation forms peroxide-like species, followed by a sequence of radical steps ultimately leading to the product formation. Spin-density variation in these steps is well consistent with Fe(III)\/Fe(II) redox-cycling. This work combining experiments and quantum simulations establishes a Fe-porphyrin-engineered porous organic polymer as an effective oxidative catalyst and highlights the potential of single-site bioinspired porous materials for sustainable aerobic oxidation chemistry.<\/jats:p>","DOI":"10.1021\/acsami.6c12503","type":"journal-article","created":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T19:01:44Z","timestamp":1789153304000},"page":"50923-50936","source":"Crossref","is-referenced-by-count":0,"title":["Bioinspired Fe-Porphyrin Sites in a Porous Organic Polymer for Aerobic Oxidative Cyclization of Bioactive 2-Aminobenzoxazole"],"prefix":"10.1021","volume":"18","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4313-9331","authenticated-orcid":true,"given":"Bishal","family":"Boro","sequence":"first","affiliation":[{"name":"CSIR-Indian Institute of Chemical Technology , , Uppal Road , ,","place":["Hyderabad, India, 500 007"]},{"name":"Academy of Scientific and Innovative Research (AcSIR) , ,","place":["Ghaziabad, India, 201002"]},{"name":"CSIR-Indian Institute of Chemical Biology , , 4-Raja S. 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