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The study introduces an S···O confirmation lock (SoCL)–based design strategy combined with synergistic alkoxy chain engineering to regulate NIR-II S-D-A-D-S planarity and improve long-wavelength emission, high fluorescence quantum yield, and conversion efficiency. IR-BTOG molecules broaden coverage across NIR-IIa and NIR-IIb, with markedly improved photothermal performance. By conjugating Glypican-3 targeting, BTOGP-GPC3 nanoparticles achieve precise HCC recognition and enhanced diagnostic capability in deep tumors.",{"@graph":69,"@context":123},[70,84,106],{"@type":71,"itemListElement":72},"BreadcrumbList",[73,77,79,82],{"item":74,"name":75,"@type":76,"position":8},"https://docshare.wps.com","Home","ListItem",{"item":78,"name":9,"@type":76,"position":14},"https://docshare.wps.com/document/",{"item":80,"name":35,"@type":76,"position":81},"https://docshare.wps.com/document/healthcare/",3,{"item":83,"name":65,"@type":76,"position":19},"https://docshare.wps.com/document/so-conformation-locks-synergistic-alkoxy-chain-engineering-of-nir-ii-phototheranostic-molecules-for-precision-hepatocellular-carcinoma-theranostics/439502/",{"url":83,"name":65,"@type":85,"image":86,"author":91,"headline":65,"publisher":94,"fileFormat":97,"inLanguage":63,"description":67,"dateModified":98,"datePublished":99,"encodingFormat":97,"isAccessibleForFree":100,"interactionStatistic":101},"DigitalDocument",{"url":87,"@type":88,"width":89,"height":90},"https://docshare.wps.com/thumbnails/so-conformation-locks-synergistic-alkoxy-chain-engineering-of-nir-ii-phototheranostic-molecules-for-precision-hepatocellular-carcinoma-theranostics/439502.png","ImageObject",300,407,{"name":92,"@type":93},"นรินทร์","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-10-31","2026-09-29",true,{"@type":102,"interactionType":103,"userInteractionCount":105},"InteractionCounter",{"@type":104},"ViewAction",11,{"@type":107,"mainEntity":108},"FAQPage",[109,115,119],{"name":110,"@type":111,"acceptedAnswer":112},"What design strategy does the study propose for NIR-II phototheranostic molecules?","Question",{"text":113,"@type":114},"It proposes S···O conformation locks (SoCLs) together with synergistic alkoxy chain engineering to regulate molecular planarity and optimize multiple functional properties.","Answer",{"name":116,"@type":111,"acceptedAnswer":117},"How do the IR-BTOG molecules perform across NIR-II regions?",{"text":118,"@type":114},"They extend optical coverage into both NIR-IIa (1000–1300 nm) and NIR-IIb (1500–1700 nm) regions while achieving high fluorescence quantum yields and significantly improved photothermal performance.",{"name":120,"@type":111,"acceptedAnswer":121},"How are the nanoparticles targeted to hepatocellular carcinoma (HCC)?",{"text":122,"@type":114},"BTOGP-GPC3 nanoparticles are developed by conjugating the HCC-specific targeting Glypican-3 (GPC3) peptide, enabling precise recognition and diagnosis of HCC.","https://schema.org",{"og:url":83,"og:type":125,"og:title":65,"og:site_name":95,"og:description":67},"article",{"robots":127,"canonical":83},"index,follow",{"doc_id":129,"site_id":62},439502,1790791733,{"code":4,"msg":5,"data":132},{"doc_id":129,"user_id":133,"nickname":92,"user_avatar":134,"doc_module":4,"category_id":34,"category_name":35,"doc_title":65,"doc_description":67,"doc_content":135,"file_id":136,"file_url":137,"file_type":138,"file_size":139,"view_count":105,"is_deleted":4,"is_public":8,"is_downloadable":8,"audit_status":8,"page_count":140,"language":141,"language_code":63,"site_id":62,"html_lang":63,"table_of_contents":142,"faqs":143,"seo_title":144,"seo_description":67,"update_tm":145,"read_time":36,"preview_page_count":4},2336475104957,"https://ap-avatar.wpscdn.com/avatar/22000c4c6bd8a5076e1?x-image-process=image/resize,m_fixed,w_180,h_180&k=1787554080175789136","RESEARCH ARTICLE  \n[www.advancedscience.com](www.advancedscience.com)  \nS ···O Conformation Locks Synergistic Alkoxy Chain Engineering of NIR-II Phototheranostic Molecules for Precision Hepatocellular Carcinoma Theranostics  \nGui-long Wu ‡, Fan Wu ‡, Senyou Tan, Hao Xiao, Qiang Kang, Sanlin Deng, Fen liu, Jinkang Zheng, Chaoqiang Li, Guodong Chen,* and Qinglai Yang*  \nNIR-II phototheranostics offers a promising strategy for precisely managing deep-seated and refractory tumors. However, the overall optimization of molecular functional properties remains a challenge, and due to the lack of a comprehensive design strategy, there have been limitations in achieving long-wavelength phototherapy, high-fluorescence quantum yield, and photothermal/photodynamic conversion efficiency. This study initially proposes an innovative strategy that involves S···O confirmation locks (SoCLs), synergistic alkoxy chain engineering, and the regulatory influence of the SoCLs on NIR-II S-D-A-D-S-type (shield-donor-acceptor-donor-shield) molecular planarity and successfully optimizes the molecular structure. The resulting IR-BTOG molecules exhibit extended coverage across the NIR-IIa (􀀂ex: 1000–1300 nm) and NIR-IIb (􀀂em: 1500–1700 nm) regions, achieving high fluorescence quantum yields and significantly improved photothermal performance. Building on this molecular design, BTOGP-GPC3 nanoparticles (NPs) are further developed by conjugating the hepatocellular carcinoma (HCC)-specific targeting molecule Glypican-3 peptide (GPC3). This conjugation enables precise recognition and diagnosis of HCC. The excellent phototheranostic performance of BTOGP-GPC3 NPs confirms that the SoCLs synergistic alkoxy chain modification strategy markedly enhances the diagnostic performance of the molecule in deep-seated tumors, offering novel opportunities for applying precision phototheranostics in HCC. Moreover, it provides a significant structural design foundation for the future advancement of NIR-II phototheranostic formulations.  \n1. Introduction  \nThe near-infrared II (NIR-II) spectral region (1000–1700 nm) provides advantages for precision medicine applications owing to its superior tissue penetration depth, minimized autofluorescence interference, and high spatial resolution. [1–5] These remarkable optical characteristics render NIR-II-based phototheranostic molecules well-suited for addressing challenging clinical scenarios, such as deep-seated and refractory tumors. [2,6,7] Currently, within the realm of precision tumor diagnosis and treatment, the development of comprehensive phototheranostic probes that integrate near-infrared II (NIR-II) fluorescence imaging with photothermal therapy (PTT)/photodynamic therapy (PDT) represents a hot point of research. It exhibits exceptional tissue penetration depth, superior photothermal conversion efficiency, and a high fluorescence quantum yield for the incorporated NIR-II fluorophore. Addressing the fundamental scientific challenge in this field requires devising strategies toeffectively mitigate intramolecular energy dissipation while achieving an optimal balance among critical molecular properties,  \nG.-long Wu, F. Wu, S. Tan, H. Xiao, Q. Kang, S. Deng, F. liu, J. Zheng, C. Li, G. Chen, Q. Yang  \nDepartment of Hepatopancreatobiliary Surgery  \nThe First Affiliated Hospital Hengyang Medical School University of South China Hengyang, Hunan 421001, China  \nE-mail: [chenguodong@usc.edu.cn](chenguodong@usc.edu.cn); [qingyu513@usc.edu.cn](qingyu513@usc.edu.cn)  \nThe ORCID identification number(s) for the author(s) of this article  \ncan be found under [https://doi.org/10.1002/advs.202506664](https://doi.org/10.1002/advs.202506664)[ ](https://doi.org/10.1002/advs.202506664)© 2025 The Author(s). Advanced Science published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.  \nDOI: 10.1002/adv","cbCaiizLc25pAGBN","https://ap.wps.com/l/cbCaiizLc25pAGBN","pdf",8362608,16,"English","# Introduction\n## NIR-II phototheranostics and design challenges\n## D-A-D phototheranostic molecular strategies\n## Conformational locks and structural rigidity\n## Aggregation-induced emission approaches","[{\"question\":\"What design strategy does the study propose for NIR-II phototheranostic molecules?\",\"answer\":\"It proposes S···O conformation locks (SoCLs) together with synergistic alkoxy chain engineering to regulate molecular planarity and optimize multiple functional properties.\"},{\"question\":\"How do the IR-BTOG molecules perform across NIR-II regions?\",\"answer\":\"They extend optical coverage into both NIR-IIa (1000–1300 nm) and NIR-IIb (1500–1700 nm) regions while achieving high fluorescence quantum yields and significantly improved photothermal performance.\"},{\"question\":\"How are the nanoparticles targeted to hepatocellular carcinoma (HCC)?\",\"answer\":\"BTOGP-GPC3 nanoparticles are developed by conjugating the HCC-specific targeting Glypican-3 (GPC3) peptide, enabling precise recognition and diagnosis of HCC.\"}]","S···O Conformation Locks Synergistic Alkoxy Chain Engineering of NIR-II Phototheranostic Molecules for Precision Hepatocellular Carcinoma Theranostics | PDF",1790688967]