[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"doc-detail-31621":3,"doc-seo-31621":27},{"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,"file_id":15,"file_url":16,"file_type":17,"file_size":18,"view_count":4,"is_deleted":4,"is_public":19,"is_downloadable":19,"audit_status":19,"page_count":20,"language":21,"language_code":22,"table_of_contents":23,"faqs":24,"seo_title":13,"seo_description":14,"update_tm":25,"read_time":26},31621,962075006959,"Anda","https://ap-avatar.wpscdn.com/avatar/e0002397efbe92a78e?_k=1776741047341049297",8,"Research & Report","2D and 3D-QSAR, Molecular Docking and ADMET In Silico Studies of Azaaurones as Antimalarial Agents","The study investigates azaaurone derivatives as potential antimalarial inhibitors targeting the Qo site of cytochrome b in Plasmodium falciparum. A theoretical workflow combines 2D- and 3D-QSAR modeling with molecular docking to evaluate structure–activity relationships across a set of 53 azaaurones. The 2D-QSAR model shows strong correlation and test-set prediction, while the CoMSIA-based 3D-QSAR model yields high statistical quality verified by Y-randomization. Docking identifies key residue interactions and proposes design directions for new drug candidates.","cbCaicwZ00dbxmAP","https://ap.wps.com/l/cbCaicwZ00dbxmAP","pdf",3986980,1,13,"English","en","# Introduction\n## Malaria background and need for new targets\n## Rationale for azaaurones and cytochrome bc1 Qo inhibition\n## Molecular modeling approach (2D/3D-QSAR, docking, ADMET)","[{\"question\":\"What biological target do the azaaurones aim to inhibit in malarial parasites?\",\"answer\":\"Azaaurones are explored as inhibitors of the Qo site in cytochrome b (cytochrome bc1) of Plasmodium falciparum, affecting mitochondrial electron transfer and function.\"},{\"question\":\"How was the relationship between molecular structure and activity evaluated?\",\"answer\":\"A theoretical 2D-QSAR and 3D-QSAR strategy was applied to a series of 53 azaaurones, using multiple linear regression for 2D-QSAR and CoMSIA for 3D-QSAR.\"},{\"question\":\"What did molecular docking reveal about how azaaurones interact with cytochrome b?\",\"answer\":\"Docking results indicate specific interactions with residues His183 and His82, supporting inhibition at the active region related to heme bL and guiding candidate design.\"}]",1779829243,33,{"code":4,"msg":28,"data":29},"ok",{"site_id":30,"language":22,"slug":31,"title":13,"keywords":32,"description":14,"schema_data":33,"social_meta":84,"head_meta":86,"extra_data":88,"updated_unix":25},105,"2d-and-3d-qsar-molecular-docking-and-admet-in-silico-studies-of-azaaurones-as-antimalarial-agents","",{"@graph":34,"@context":83},[35,52,66],{"@type":36,"itemListElement":37},"BreadcrumbList",[38,42,46,49],{"item":39,"name":40,"@type":41,"position":19},"https://docshare.wps.com","Home","ListItem",{"item":43,"name":44,"@type":41,"position":45},"https://docshare.wps.com/document/","Document",2,{"item":47,"name":12,"@type":41,"position":48},"https://docshare.wps.com/document/research-report/",3,{"item":50,"name":13,"@type":41,"position":51},"https://docshare.wps.com/document/2d-and-3d-qsar-molecular-docking-and-admet-in-silico-studies-of-azaaurones-as-antimalarial-agents/31621/",4,{"url":50,"name":13,"@type":53,"author":54,"headline":13,"publisher":56,"fileFormat":59,"description":14,"dateModified":60,"datePublished":60,"encodingFormat":59,"isAccessibleForFree":61,"interactionStatistic":62},"DigitalDocument",{"name":9,"@type":55},"Person",{"url":39,"name":57,"@type":58},"DocShare","Organization","application/pdf","2026-05-26",true,{"@type":63,"interactionType":64,"userInteractionCount":4},"InteractionCounter",{"@type":65},"ViewAction",{"@type":67,"mainEntity":68},"FAQPage",[69,75,79],{"name":70,"@type":71,"acceptedAnswer":72},"What biological target do the azaaurones aim to inhibit in malarial parasites?","Question",{"text":73,"@type":74},"Azaaurones are explored as inhibitors of the Qo site in cytochrome b (cytochrome bc1) of Plasmodium falciparum, affecting mitochondrial electron transfer and function.","Answer",{"name":76,"@type":71,"acceptedAnswer":77},"How was the relationship between molecular structure and activity evaluated?",{"text":78,"@type":74},"A theoretical 2D-QSAR and 3D-QSAR strategy was applied to a series of 53 azaaurones, using multiple linear regression for 2D-QSAR and CoMSIA for 3D-QSAR.",{"name":80,"@type":71,"acceptedAnswer":81},"What did molecular docking reveal about how azaaurones interact with cytochrome b?",{"text":82,"@type":74},"Docking results indicate specific interactions with residues His183 and His82, supporting inhibition at the active region related to heme bL and guiding candidate design.","https://schema.org",{"og:url":50,"og:type":85,"og:title":13,"og:site_name":57,"og:description":14},"article",{"robots":87,"canonical":50},"index,follow",{"doc_id":7,"site_id":30}]