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Although small-molecule inhibitors targeting PDGFRβ show promise, clinical translation remains limited and interaction mechanisms, as well as specificity and selectivity, are not fully resolved. This structure-based study identifies two compounds, Genostrychnine and Chelidonine, using Lipinski’s rule of five, 2D similarity search, 3D pharmacophore-based virtual screening, and molecular dynamics simulations to assess binding and inhibition potential.",{"@graph":69,"@context":122},[70,84,105],{"@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":40,"@type":76,"position":81},"https://docshare.wps.com/document/research-report/",3,{"item":83,"name":65,"@type":76,"position":19},"https://docshare.wps.com/document/identification-of-potential-bioactive-phytochemicals-for-the-inhibition-of-platelet-derived-growth-factor-receptor-a-structure-based-approach-for-cancer-therapy/331486/",{"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/identification-of-potential-bioactive-phytochemicals-for-the-inhibition-of-platelet-derived-growth-factor-receptor-a-structure-based-approach-for-cancer-therapy/331486.png","ImageObject",300,407,{"name":92,"@type":93},"Skyler","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-10-23","2026-09-21",true,{"@type":102,"interactionType":103,"userInteractionCount":44},"InteractionCounter",{"@type":104},"ViewAction",{"@type":106,"mainEntity":107},"FAQPage",[108,114,118],{"name":109,"@type":110,"acceptedAnswer":111},"Why is PDGFRβ considered a therapeutic target in cancer therapy?","Question",{"text":112,"@type":113},"PDGFRβ is a receptor tyrosine kinase overexpressed in various cancers and contributes to tumor progression, making it a promising therapeutic target.","Answer",{"name":115,"@type":110,"acceptedAnswer":116},"Which compounds were identified as potential PDGFRβ inhibitors in this study?",{"text":117,"@type":113},"Genostrychnine and Chelidonine were discovered and evaluated as small molecules that inhibit PDGFRβ kinase activity.",{"name":119,"@type":110,"acceptedAnswer":120},"What computational steps were used to identify and validate the candidate molecules?",{"text":121,"@type":113},"The workflow included Lipinski’s rule of five filtering, 2D similarity search, 3D pharmacophore-based virtual screening, followed by molecular dynamics simulations to study binding and interaction behavior.","https://schema.org",{"og:url":83,"og:type":124,"og:title":65,"og:site_name":95,"og:description":67},"article",{"robots":126,"canonical":83},"index,follow",{"doc_id":128,"site_id":62},331486,1790197111,{"code":4,"msg":5,"data":131},{"doc_id":128,"user_id":132,"nickname":92,"user_avatar":133,"doc_module":4,"category_id":39,"category_name":40,"doc_title":65,"doc_description":67,"doc_content":134,"file_id":135,"file_url":136,"file_type":137,"file_size":138,"view_count":44,"is_deleted":4,"is_public":8,"is_downloadable":8,"audit_status":8,"page_count":139,"language":140,"language_code":63,"site_id":62,"html_lang":63,"table_of_contents":141,"faqs":142,"seo_title":143,"seo_description":67,"update_tm":144,"read_time":145,"preview_page_count":4},2336464648746,"https://ap-avatar.wpscdn.com/davatar_276721f389ce27ea32af1340a28f341c","TYPE Original Research PUBLISHED 15 October 2024  \nDOI 10.3389/fmolb.2024.1492847  \nOPEN ACCESS  \nEDITED BY  \nTimir Tripathi,  \nNorth Eastern Hill University, India  \nREVIEWED BY  \nChang Liu,  \nThe University of Texas at Austin, United States Raghavendra Nagampalli,  \nSt. Jude Children’s Research Hospital, United States  \nNaushad Khan,  \nJackson Laboratory for Genomic Medicine, United States  \n*CORRESPONDENCE  \nImtaiyaz Hassan,  \n [mihassan@jmi.ac.in](mihassan@jmi.ac.in)[ ](mihassan@jmi.ac.in)Anas Shamsi,  \n [anas.shamsi18@gmail.com](anas.shamsi18@gmail.com)  \n†These authors have contributed equally to this work  \nRECEIVED 08 September 2024  \nACCEPTED 30 September 2024  \nPUBLISHED 15 October 2024  \nCITATION  \nHabib I, Sulaimani MN, Jairajpuri DS, Hussain A, Mohammad T, Alajmi MF, Shamsi A and Hassan MI (2024) Identification of potential bioactive phytochemicals for the inhibition of platelet-derived growth factor receptor β: a structure-based approach for cancer therapy.  \nFront. Mol. Biosci. 11:1492847.  \ndoi: 10.3389/fmolb.2024.1492847  \nCOPYRIGHT  \n© 2024 Habib, Sulaimani, Jairajpuri, Hussain, Mohammad, Alajmi, Shamsi and Hassan. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY) . The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.  \nIdentification of potential bioactive phytochemicals for the inhibition of platelet-derived growth factor receptor β: a structure-based approach for cancer therapy  \nInsan Habib 1,2†, Md Nayab Sulaimani 2†,  \nDeeba Shamim Jairajpuri 3, Afzal Hussain 4, Taj Mohammad 2, Mohamed F. Alajmi 4, Anas Shamsi 5* and Md Imtaiyaz Hassan 2*  \n1 Department of Parasitology, Faculty of Science, University of South Bohemia, Ceske Budejovice, Czechia, 2Centre for Interdisciplinary Research in Basic Sciences, New Delhi, India, 3 Department of Medical Biochemistry, College of Medicine and Health Sciences, Arabian Gulf University, Manama, Bahrain, 4 Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia, 5Centre of Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, United Arab Emirates  \nPlatelet-derived growth factor receptor beta (PDGFRβ) belongs to the receptor tyrosine kinase (RTK) protein family and is implicated in several disorders such as hematopoietic, glial, and soft-tissue cancer, non-cancerous disorders, including skeletal defects, brain calcification, and vascular anomalies. The research on small molecule inhibitors targeting PDGFRβ in cancer treatment has seen promising developments, but significant gaps remain. PDGFRβ, receptor tyrosine kinase, is overexpressed in various cancers and plays an important role in tumor progression, making it a potential therapeutic target. However, despite advances in identifying and characterizing PDGFRβ inhibitors, few have progressed to clinical trials, and the mechanistic details of PDGFRβ′s interactions with small molecule inhibitors are still not fully understood. Moreover, the specificity and selectivity of these inhibitors remain challenging, as off-target effects can lead to unwanted toxicity. In this investigation, two compounds, Genostrychnine and Chelidonine, were discovered that help inhibit the kinase activity of PDGFRβ . These small molecules were identified by employing various parameters involved in the drug discovery process, such as Lipinski’s rule of five (RO5), 2D similarity search and 3D pharmacophorebased virtual screening followed by MD simulation studies. The identified molecules were found to be effective and significantly bound with the  \nAbbreviations: PDGFRβ, Platelet-derived growth factor receptor beta; RTK, Receptor tyrosine kinase; MD, Mo","cbCais5twHNoknZM","https://ap.wps.com/l/cbCais5twHNoknZM","pdf",29274895,15,"English","# Introduction\n## Receptor tyrosine kinases (RTKs) and PDGFRβ background\n## Study rationale and current knowledge gaps\n## Compound discovery and screening workflow (RO5, 2D/3D screening, MD simulation)","[{\"question\":\"Why is PDGFRβ considered a therapeutic target in cancer therapy?\",\"answer\":\"PDGFRβ is a receptor tyrosine kinase overexpressed in various cancers and contributes to tumor progression, making it a promising therapeutic target.\"},{\"question\":\"Which compounds were identified as potential PDGFRβ inhibitors in this study?\",\"answer\":\"Genostrychnine and Chelidonine were discovered and evaluated as small molecules that inhibit PDGFRβ kinase activity.\"},{\"question\":\"What computational steps were used to identify and validate the candidate molecules?\",\"answer\":\"The workflow included Lipinski’s rule of five filtering, 2D similarity search, 3D pharmacophore-based virtual screening, followed by molecular dynamics simulations to study binding and interaction behavior.\"}]","Identification of potential bioactive phytochemicals for the inhibition of platelet-derived growth factor receptor β - a structure-based approach for cancer therapy | PDF",1789993513,38]