[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"doc-detail-43174-en":3,"doc-seo-43174-105":30,"detail-sidebar-cat-0-en-105":91},{"code":4,"msg":5,"data":6},0,"success",{"doc_id":7,"user_id":8,"nickname":9,"user_avatar":10,"doc_module":4,"category_id":11,"category_name":12,"doc_title":13,"doc_description":14,"doc_content":15,"file_id":16,"file_url":17,"file_type":18,"file_size":19,"view_count":20,"is_deleted":4,"is_public":21,"is_downloadable":21,"audit_status":21,"page_count":22,"language":23,"language_code":24,"site_id":25,"html_lang":24,"table_of_contents":26,"faqs":27,"seo_title":13,"seo_description":14,"update_tm":28,"read_time":29},43174,1099514068035,"Ezra","https://ap-avatar.wpscdn.com/davatar_276721f389ce27ea32af1340a28f341c",8,"Research & Report","Molecular Dynamics Simulations of Selected Amorphous Stilbenoids and Their Amorphous Solid Dispersions with Poly (Vinylpyrrolidone)","Amorphous solid dispersions (ASDs) are evaluated as a strategy to enhance the solubility and dissolution rate of poorly soluble compounds. Molecular dynamics simulations analyze interactions between three biologically active stilbenoids—resveratrol, pinostilbene, and pterostilbene—and poly(vinylpyrrolidone). Pair distribution and hydrogen-bond statistics show hydrogen-bond network weakening in ASDs versus pure amorphous systems. Translational mean square displacement and torsional analyses indicate increased stilbenoid mobility and reorientation within ASDs.","| ARTICLE IN PRESS |  |  |  |\n| --- | --- | --- | --- |\n| Journal of Pharmaceutical Sciences 000 (2023) 1−9 |  |  |  |\n| \u003Cbr>\u003Cbr>Contents lists available at ScienceDirect\u003Cbr>Journal of Pharmaceutical Sciences\u003Cbr> journal [homepage: www.jp harmsci. org](homepage: www.jp harmsci. org) |  |  |  |\n| Pharmaceutics, Drug Delivery and Pharmaceutical Technology\u003Cbr>Molecular Dynamics Simulations of Selected Amorphous Stilbenoids and Their Amorphous Solid Dispersions with Poly (Vinylpyrrolidone)\u003Cbr>Aleksandra Pajzderskaa,*, Miguel A. Gonzalezb\u003Cbr>a A. Mickiewicz University, Faculty of Physics, Uniwersytetu Poznanskiego 2, Poznan, Poland b Institute Laue Langevin, 71 Avenue des Martyrs, Grenoble, France |  |  |  |\n| A R T I C L E I N F O |  | A B S T R A C T |  |\n| Article history:\u003Cbr>Received 25 January 2023\u003Cbr>Revised 6 March 2023\u003Cbr>Accepted 20 March 2023\u003Cbr>Available online xxx |  | Amorphous solid dispersions (ASDs) are one of the promising strategies to improve the solubility and dissolution rate of poorly soluble compounds. In this study, Molecular Dynamics simulations were used to investigate the interactions between three selected stilbenoids with important biological activity (resveratrol, pinostilbene and pterostilbene) and poly(vinylpyrrolidone). The analysis of the pair distribution functions and hydrogen bond distributions reveals a significant weakening of the hydrogen bond network of the stilbenoids in ASDs compared to the pure (no polymer) amorphous systems. This is accompanied by an increase in the mobility of the stilbenoid molecules in the ASDs, both in the translational dynamics determined from the molecular mean square displacements, and in the molecular reorientations followed by analysing several torsional distributions.\u003Cbr>© 2023 American Pharmacists Association. Published by Elsevier Inc. All rights reserved. |  |\n| Keywords:\u003Cbr>Amorphous solid dispersions\u003Cbr>Molecular dynamics simulations\u003Cbr>Poly(vinylpyrrolidone)\u003Cbr>Resveratrol\u003Cbr>Pinostilbene\u003Cbr>Pterostilbene\u003Cbr>Molecular mobility |  |  |  |\n\nIntroduction  \nStilbenoids, a group of naturally occurring phenolic compounds, are found in a variety of plants and have attracted considerable pharmaceutical interest because of their important biological activity1,2 including anticancer,3−5 antioxidant,3,5,6 anti-inflammatory,7−9 cardioprotective,10 anti-obesity11, 12 and neuroprotective properties. 13−16 Resveratrol (trans-3,5,40-trihydroxystilbene, C14H12O3, hereafter RSV), is one of the most popular and widely studied stilbenoids and is found in red grapes, grape skin and seeds, berries, peanuts, and red wine.17, 18 Despite these properties, pharmaceutical uses of RSV are hindered by its poor water solubility (\u003C0.05 mg/mL) and low oral bioavailability.19 Therefore, many recent studies have focused on its derivatives containing a methoxy group instead of a hydroxyl group.4, 14,20 Among the methylated derivatives of RSV, pterostilbene (hereafter PTE) and pinostilbene (hereafter PIN) have been recently investigated and both are characterised by enhanced bioavailability compared to RSV.1, 15,21−24 PTE (trans-3,5-dimethoxy-40-hydroxystilbene, C16H16O3), a dimethyl ether analogue of RSV is found in plant species such as Pterocarpus marsupium, Vitis, and blueberries.25,26  \n* Corresponding author at: Faculty of Physics, Adam Mickiewicz University, Uniwersytetu Poznan􀀁 skiego 2, 61-614 Poznan􀀁 , Poland.  \nE-mail address: [apajzder@amu.edu.pl](apajzder@amu.edu.pl) (A. Pajzderska).  \nAnother analogue of RSV, pinostilbene (3,40-dihydroxy-5-methoxystilbene, C15H14O3) is present in Gnetum venosum and in Siberian pine (P. sibirica).27,28 Furthermore, stilbenoids are sensitive to heat, air, light and oxidative enzymes.1,29 In particular, both ultraviolet and visible light can cause conversion from trans (the more active form28) to cis isomers of RSV. Therefore, different strategies are applied to improve their aqueous solubility and bioavailability and/or to increase their physical ","cbCaijTJiVHwIRX2","https://ap.wps.com/l/cbCaijTJiVHwIRX2","pdf",2745396,4,1,9,"English","en",105,"# Introduction\n## Stilbenoids and pharmaceutical relevance\n## Solubility and bioavailability challenges\n## Amorphous solid dispersions and polymer matrices","[{\"question\":\"What was the goal of using molecular dynamics simulations in this study?\",\"answer\":\"To investigate how three selected stilbenoids interact with poly(vinylpyrrolidone) when formulated as amorphous solid dispersions, focusing on structural interactions and mobility changes.\"},{\"question\":\"Which analytical results indicate changes in the hydrogen-bond network?\",\"answer\":\"Pair distribution functions and hydrogen bond distributions show a significant weakening of stilbenoid hydrogen bonding in ASDs compared with pure amorphous systems.\"},{\"question\":\"How does the polymer matrix affect stilbenoid molecular mobility in ASDs?\",\"answer\":\"Increased mobility is observed for stilbenoids in ASDs, reflected in translational dynamics from mean square displacements and in molecular reorientations assessed via torsional distributions.\"}]",1783378172,23,{"code":4,"msg":31,"data":32},"ok",{"site_id":25,"language":24,"slug":33,"title":13,"keywords":34,"description":14,"schema_data":35,"social_meta":86,"head_meta":88,"extra_data":90,"updated_unix":28},"molecular-dynamics-simulations-of-selected-amorphous-stilbenoids-and-their-amorphous-solid-dispersions-with-poly-vinylpyrrolidone","",{"@graph":36,"@context":85},[37,53,68],{"@type":38,"itemListElement":39},"BreadcrumbList",[40,44,48,51],{"item":41,"name":42,"@type":43,"position":21},"https://docshare.wps.com","Home","ListItem",{"item":45,"name":46,"@type":43,"position":47},"https://docshare.wps.com/document/","Document",2,{"item":49,"name":12,"@type":43,"position":50},"https://docshare.wps.com/document/research-report/",3,{"item":52,"name":13,"@type":43,"position":20},"https://docshare.wps.com/document/molecular-dynamics-simulations-of-selected-amorphous-stilbenoids-and-their-amorphous-solid-dispersions-with-poly-vinylpyrrolidone/43174/",{"url":52,"name":13,"@type":54,"author":55,"headline":13,"publisher":57,"fileFormat":60,"inLanguage":24,"description":14,"dateModified":61,"datePublished":62,"encodingFormat":60,"isAccessibleForFree":63,"interactionStatistic":64},"DigitalDocument",{"name":9,"@type":56},"Person",{"url":41,"name":58,"@type":59},"DocShare","Organization","application/pdf","2026-07-14","2026-07-06",true,{"@type":65,"interactionType":66,"userInteractionCount":20},"InteractionCounter",{"@type":67},"ViewAction",{"@type":69,"mainEntity":70},"FAQPage",[71,77,81],{"name":72,"@type":73,"acceptedAnswer":74},"What was the goal of using molecular dynamics simulations in this study?","Question",{"text":75,"@type":76},"To investigate how three selected stilbenoids interact with poly(vinylpyrrolidone) when formulated as amorphous solid dispersions, focusing on structural interactions and mobility changes.","Answer",{"name":78,"@type":73,"acceptedAnswer":79},"Which analytical results indicate changes in the hydrogen-bond network?",{"text":80,"@type":76},"Pair distribution functions and hydrogen bond distributions show a significant weakening of stilbenoid hydrogen bonding in ASDs compared with pure amorphous systems.",{"name":82,"@type":73,"acceptedAnswer":83},"How does the polymer matrix affect stilbenoid molecular mobility in ASDs?",{"text":84,"@type":76},"Increased mobility is observed for stilbenoids in ASDs, reflected in translational dynamics from mean square displacements and in molecular reorientations assessed via torsional 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