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Single-target approaches often fail to manage tumor heterogeneity and can lead to resistance, motivating multitargeted strategies that act on multiple proteins and pathways simultaneously. This study identifies 3-1-BCMIYPPA as a multitargeted lead by combining molecular docking and MM/GBSA scoring, followed by QikProp-based pharmacokinetics and QM/DFT validation. Multiscale MD simulations assessed stability, while interaction fingerprinting highlighted key interacting residues, supporting the candidate’s potential for further experimental work.",{"@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/unrevealing-the-multitargeted-potency-of-3-1-bcmiyppa-against-lung-cancer-structural-maintenance-and-suppression-proteins-research-article/332161/",{"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/unrevealing-the-multitargeted-potency-of-3-1-bcmiyppa-against-lung-cancer-structural-maintenance-and-suppression-proteins-research-article/332161.png","ImageObject",300,407,{"name":92,"@type":93},"Violet","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-11-07","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 does the study focus on multitargeted drug design for lung cancer?","Question",{"text":112,"@type":113},"Single-target drugs have shown limited success against lung cancer due to tumor heterogeneity and the development of resistance, so multitargeted design is emphasized as a more effective strategy.","Answer",{"name":115,"@type":110,"acceptedAnswer":116},"How was 3-1-BCMIYPPA identified as a multitargeted lead?",{"text":117,"@type":113},"Multitargeted molecular docking of DrugBank compounds was performed using HTVS, SP, and XP, with poses filtered by MM/GBSA to select candidates, leading to DB02504 (3-1-BCMIYPPA) as the multitargeted lead.",{"name":119,"@type":110,"acceptedAnswer":120},"What computational methods were used to evaluate the lead’s behavior and interactions?",{"text":121,"@type":113},"The workflow included pharmacokinetic computations (QikProp), QM-based DFT acceptance checks, interaction fingerprinting, and NPT ensemble 100 ns MD simulations to assess stability and deviations.","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},332161,1790111887,{"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},4398048950312,"https://ap-avatar.wpscdn.com/avatar/400002538284de19e3c?_k=1778320343897328908","PLOS ONE  \nOPEN ACCESS  \nCitation: Alshehri MA, Asiri SA, Helmi N, Baeissa HM, Hamadi A, Alzahrani A, et al. (2024)  \nUnrevealing the multitargeted potency of 3-1-BCMIYPPA against lung cancer structural maintenance and suppression proteins through pharmacokinetics, QM-DFT, and multiscale MD simulation studies. PLoS ONE 19(6): e0303784 .  \n[https://doi.org/10.1371/journal.pone.0303784](https://doi.org/10.1371/journal.pone.0303784)  \n[Editor:](Editor: Mahendra Kumar Verma)[ Mahendra Kumar Verma](Editor: Mahendra Kumar Verma), [American](American)[ ](American)University, ARUBA  \nReceived: January 21, 2024  \nAccepted: April 30, 2024  \nPublished: June 21, 2024  \nCopyright: © 2024 Alshehri et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.  \nData Availability Statement: All relevant data are within the manuscript and its Supporting information files.  \nFunding: The authors would like to acknowledge the support of the Deputy for Research and Innovation-Ministry of Education, Kingdom of Saudi Arabia, for this research through a grant (NU/DRP/SEHRC/12/21 under the institutional Funding Committee at Najran University, Kingdom  \nRESEARCH ARTICLE  \nUnrevealing the multitargeted potency of 3-1-BCMIYPPA against lung cancer structural maintenance and suppression proteins through pharmacokinetics, QM-DFT, and multiscale MD simulation studies  \nMohammed Ali Alshehri1, Saeed A. Asiri1, Nawal Helmi2, Hanadi M. Baeissa3, Abdullah Hamadi4, Abdulrahman Alzahrani5, Rashed Mohammed Alghamdi6, Misbahuddin M. Rafeeq7, Zeyad M. Alharbi4, Mohammad Azhar Kamal8 *  \n1 Department of Clinical Laboratory Sciences, Faculty of Applied Medical Sciences, Najran University, Najran, Kingdom of Saudi Arabia, 2 Department of Biochemistry, College of Science, University of Jeddah, Jeddah, Kingdom of Saudi Arabia, 3 Department of Biological Science, College of Science, University of Jeddah, Jeddah, Kingdom of Saudi Arabia, 4 Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, University of Tabuk, Tabuk, Kingdom of Saudi Arabia, 5 Department of Applied Medical Sciences, Applied College, Al-Baha University, Al-Baha City, Kingdom of Saudi Arabia,  \n6 Department of Laboratory Medicine, Faculty of Applied College, Al-Baha University, Al-Baha City, Kingdom of Saudi Arabia, 7 Department of Pharmacology, Faculty of Medicine, Rabigh. King Abdulaziz University, Jeddah, Kingdom of Saudi Arabia, 8 Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj, Kingdom of Saudi Arabia  \n* [ma.kamal@psau.edu.sa](ma.kamal@psau.edu.sa), [makamal2580@gmail.com](makamal2580@gmail.com)  \nAbstract  \nLung cancer, a relentless and challenging disease, demands unwavering attention in drug design research. Single-target drugs have yielded limited success, unable to effectively address this malignancy’s profound heterogeneity and often developed resistance. Consequently, the clarion call for lung cancer drug design echoes louder than ever, and multitargeted drug design emerges as an imperative approach in this landscape, which is done by concurrently targeting multiple proteins and pathways and offering a beacon of hope. This study is focused on the multitargeted drug designing approach by identifying drug candidates against human cyclin-dependent kinase-2, SRC-2 domains of C-ABL, epidermal growth factor and receptor extracellular domains, and insulin-like growth factor-1 receptor kinase. We performed the multitargeted molecular docking studies of Drug Bank compounds using HTVS, SP and XP algorithms and poses filter with MM\\GBSA against all proteins and identified DB02504, namely [3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol- 5-Yloxy)-Propyl-]-Phosphonic Acid (3-1-BCMIYPPA) as multitargeted lead with docking and MM\\GBSA score range from-","cbCaitfAIXoqUjmO","https://ap.wps.com/l/cbCaitfAIXoqUjmO","pdf",3271830,22,"English","# Abstract\n# Introduction","[{\"question\":\"Why does the study focus on multitargeted drug design for lung cancer?\",\"answer\":\"Single-target drugs have shown limited success against lung cancer due to tumor heterogeneity and the development of resistance, so multitargeted design is emphasized as a more effective strategy.\"},{\"question\":\"How was 3-1-BCMIYPPA identified as a multitargeted lead?\",\"answer\":\"Multitargeted molecular docking of DrugBank compounds was performed using HTVS, SP, and XP, with poses filtered by MM/GBSA to select candidates, leading to DB02504 (3-1-BCMIYPPA) as the multitargeted lead.\"},{\"question\":\"What computational methods were used to evaluate the lead’s behavior and interactions?\",\"answer\":\"The workflow included pharmacokinetic computations (QikProp), QM-based DFT acceptance checks, interaction fingerprinting, and NPT ensemble 100 ns MD simulations to assess stability and deviations.\"}]","Unrevealing the multitargeted potency of 3-1-BCMIYPPA against lung cancer structural maintenance and suppression proteins - Research article | PDF",1789997122,55]