{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,31]],"date-time":"2026-01-31T02:26:56Z","timestamp":1769826416853,"version":"3.49.0"},"reference-count":33,"publisher":"MDPI AG","issue":"15","license":[{"start":{"date-parts":[[2022,8,3]],"date-time":"2022-08-03T00:00:00Z","timestamp":1659484800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22073053"],"award-info":[{"award-number":["22073053"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["tsqn201909139"],"award-info":[{"award-number":["tsqn201909139"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["2019GXRC061"],"award-info":[{"award-number":["2019GXRC061"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Young Taishan Scholar Program of Shandong Province","award":["22073053"],"award-info":[{"award-number":["22073053"]}]},{"name":"Young Taishan Scholar Program of Shandong Province","award":["tsqn201909139"],"award-info":[{"award-number":["tsqn201909139"]}]},{"name":"Young Taishan Scholar Program of Shandong Province","award":["2019GXRC061"],"award-info":[{"award-number":["2019GXRC061"]}]},{"name":"Research Leader Program of Jinan Science and Technology Bureau","award":["22073053"],"award-info":[{"award-number":["22073053"]}]},{"name":"Research Leader Program of Jinan Science and Technology Bureau","award":["tsqn201909139"],"award-info":[{"award-number":["tsqn201909139"]}]},{"name":"Research Leader Program of Jinan Science and Technology Bureau","award":["2019GXRC061"],"award-info":[{"award-number":["2019GXRC061"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Motivated by the growing demand for target chemosensors designed with diagnostic or therapeutic capability for fibrils related to amyloidosis diseases, we investigated in the present work the response mechanism of dicyanomethylene-based fluorescent probes for amyloid fibril using a combined approach, including molecular docking, quantum mechanics\/molecular mechanics (QM\/MM), and the quantum chemical method. Various binding modes for the probes in \u03b2-amyloid (A\u03b2) are discussed, and the fibril environment-induced molecular optical changes at the most stable site are compared to the fibril-free situation in aqueous environments. The results reveal that the fluorescence enhancement for the probes in A\u03b2 observed experimentally is an average consequence over multiple binding sites. In particular, the conformational difference, including conjugation length and donor effect, significantly contributes to the optical property of the studied probes both in water and fibril. To further estimate the transition nature of the molecular photoabsorption and photoemission processes, the hole-electron distribution and the structural variation on the first excited state of the probes are investigated in detail. On the basis of the calculations, structure\u2013property relationships for the studied chemosensors are established. Our computational approach with the ability to elucidate the available experimental results can be used for designing novel molecular probes with applications to A\u03b2 imaging and the early diagnosis of Alzheimer\u2019s disease.<\/jats:p>","DOI":"10.3390\/ijms23158619","type":"journal-article","created":{"date-parts":[[2022,8,3]],"date-time":"2022-08-03T20:52:01Z","timestamp":1659559921000},"page":"8619","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Versatile Dicyanomethylene-Based Fluorescent Probes for the Detection of \u03b2-Amyloid in Alzheimer\u2019s Disease: A Theoretical Perspective"],"prefix":"10.3390","volume":"23","author":[{"given":"Mengna","family":"Zhang","sequence":"first","affiliation":[{"name":"International School for Optoelectronic Engineering, School of Electrical Engineering and Automation, School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Haoqing","family":"Fu","sequence":"additional","affiliation":[{"name":"International School for Optoelectronic Engineering, School of Electrical Engineering and Automation, School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wei","family":"Hu","sequence":"additional","affiliation":[{"name":"International School for Optoelectronic Engineering, School of Electrical Engineering and Automation, School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jiancai","family":"Leng","sequence":"additional","affiliation":[{"name":"International School for Optoelectronic Engineering, School of Electrical Engineering and Automation, School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yujin","family":"Zhang","sequence":"additional","affiliation":[{"name":"International School for Optoelectronic Engineering, School of Electrical Engineering and Automation, School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,8,3]]},"reference":[{"key":"ref_1","unstructured":"Alzheimer\u2019s Association (2021). 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