{"id":8871,"date":"2025-03-16T21:23:40","date_gmt":"2025-03-16T18:23:40","guid":{"rendered":"https:\/\/www.ortaakarsu.net\/?post_type=avada_portfolio&#038;p=8871"},"modified":"2025-03-18T15:35:30","modified_gmt":"2025-03-18T12:35:30","slug":"hpk1-inhibitor-kompleksinin-molekuler-dinamik-simulasyonu-pdb-9h8d-protein-ligand-etkilesimleri","status":"publish","type":"avada_portfolio","link":"https:\/\/www.ortaakarsu.net\/?avada_portfolio=hpk1-inhibitor-kompleksinin-molekuler-dinamik-simulasyonu-pdb-9h8d-protein-ligand-etkilesimleri","title":{"rendered":"HPK1 \u0130nhibit\u00f6r Kompleksinin Molek\u00fcler Dinamik Sim\u00fclasyonu (PDB 9H8D) &#8211; Protein-Ligand Etkile\u015fimleri"},"content":{"rendered":"<p><div class=\"fusion-fullwidth fullwidth-box fusion-builder-row-1 fusion-flex-container has-pattern-background has-mask-background hundred-percent-fullwidth non-hundred-percent-height-scrolling\" style=\"--awb-border-radius-top-left:0px;--awb-border-radius-top-right:0px;--awb-border-radius-bottom-right:0px;--awb-border-radius-bottom-left:0px;--awb-padding-top:0px;--awb-padding-bottom:0px;--awb-margin-bottom:-280px;--awb-background-color:var(--awb-color3);--awb-flex-wrap:wrap;\" ><div class=\"fusion-builder-row fusion-row fusion-flex-align-items-stretch fusion-flex-justify-content-space-evenly fusion-flex-content-wrap\" style=\"width:104% !important;max-width:104% !important;margin-left: calc(-4% \/ 2 );margin-right: calc(-4% \/ 2 );\"><div class=\"fusion-layout-column fusion_builder_column fusion-builder-column-0 fusion_builder_column_1_1 1_1 fusion-flex-column fusion-animated\" style=\"--awb-overflow:hidden;--awb-bg-blend:overlay;--awb-bg-size:cover;--awb-border-radius:4px 4px 4px 4px;--awb-width-large:100%;--awb-margin-top-large:0px;--awb-spacing-right-large:1.92%;--awb-margin-bottom-large:10px;--awb-spacing-left-large:1.92%;--awb-width-medium:100%;--awb-spacing-right-medium:1.92%;--awb-spacing-left-medium:1.92%;--awb-width-small:100%;--awb-spacing-right-small:1.92%;--awb-spacing-left-small:1.92%;\" data-animationType=\"fadeInDown\" data-animationDuration=\"0.8\" data-animationOffset=\"top-into-view\"><div class=\"fusion-column-wrapper fusion-column-has-shadow fusion-flex-justify-content-flex-start fusion-content-layout-column\"><div class=\"fusion-video fusion-youtube\" style=\"--awb-max-width:1286px;--awb-max-height:720px;--awb-align-self:center;--awb-width:100%;\"><div class=\"video-shortcode\"><div class=\"fluid-width-video-wrapper\" style=\"padding-top:55.99%;\" ><iframe title=\"YouTube video player 1\" src=\"https:\/\/www.youtube.com\/embed\/vUdTClvvoUA?wmode=transparent&autoplay=0\" width=\"1286\" height=\"720\" allowfullscreen allow=\"autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture;\"><\/iframe><\/div><\/div><\/div><\/div><\/div><div class=\"fusion-layout-column fusion_builder_column fusion-builder-column-1 fusion_builder_column_1_1 1_1 fusion-flex-column\" style=\"--awb-bg-blend:overlay;--awb-bg-size:cover;--awb-width-large:100%;--awb-margin-top-large:0px;--awb-spacing-right-large:1.92%;--awb-margin-bottom-large:32px;--awb-spacing-left-large:1.92%;--awb-width-medium:100%;--awb-spacing-right-medium:1.92%;--awb-margin-bottom-medium:10px;--awb-spacing-left-medium:1.92%;--awb-width-small:100%;--awb-spacing-right-small:1.92%;--awb-spacing-left-small:1.92%;\"><div class=\"fusion-column-wrapper fusion-column-has-shadow fusion-flex-justify-content-flex-start fusion-content-layout-column\"><div class=\"fusion-title title fusion-title-1 fusion-sep-none fusion-title-marquee fusion-animate-once fusion-title-size-two\" style=\"--awb-text-color:var(--awb-color7);--awb-margin-bottom:6px;--awb-margin-top-small:10px;--awb-margin-right-small:0px;--awb-margin-bottom-small:10px;--awb-margin-left-small:0px;--awb-marquee-speed:15000ms;--awb-marquee-translate-x:-100%;--awb-font-size:22px;\"><h2 class=\"fusion-title-heading title-heading-left awb-marquee-left\" style=\"margin:0;letter-spacing:0px;font-size:1em;\"><span class=\"awb-marquee-content\">HPK1 \u0130nhibit\u00f6r Kompleksinin Molek\u00fcler Dinamik Sim\u00fclasyonu (PDB 9H8D) \u2013 Protein-Ligand Etkile\u015fimleri<\/span><span class=\"awb-marquee-content\">HPK1 \u0130nhibit\u00f6r Kompleksinin Molek\u00fcler Dinamik Sim\u00fclasyonu (PDB 9H8D) \u2013 Protein-Ligand Etkile\u015fimleri<\/span><\/h2><\/div><div class=\"fusion-builder-row fusion-builder-row-inner fusion-row fusion-flex-align-items-stretch fusion-flex-justify-content-space-evenly fusion-flex-content-wrap\" 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aria-hidden=\"true\"><\/i><\/div><\/div><\/div><\/div><\/div><div class=\"fusion-layout-column fusion_builder_column fusion-builder-column-3 fusion_builder_column_1_1 1_1 fusion-flex-column\" style=\"--awb-bg-blend:overlay;--awb-bg-size:cover;--awb-width-large:100%;--awb-margin-top-large:0px;--awb-spacing-right-large:1.92%;--awb-margin-bottom-large:0%;--awb-spacing-left-large:1.92%;--awb-width-medium:100%;--awb-spacing-right-medium:1.92%;--awb-spacing-left-medium:1.92%;--awb-width-small:100%;--awb-spacing-right-small:1.92%;--awb-spacing-left-small:1.92%;\"><div class=\"fusion-column-wrapper fusion-column-has-shadow fusion-flex-justify-content-flex-start fusion-content-layout-column\"><div class=\"fusion-separator fusion-full-width-sep\" style=\"align-self: center;margin-left: auto;margin-right: auto;margin-top:10%;margin-bottom:80px;width:100%;\"><div class=\"fusion-separator-border sep-shadow\" style=\"--awb-height:20px;--awb-amount:20px;background:radial-gradient(ellipse at 50% -50% 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class=\"fusion-section-separator-svg\"><svg class=\"fusion-big-half-circle-candy\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\" version=\"1.1\" width=\"100%\" height=\"100\" viewBox=\"0 0 100 100\" preserveAspectRatio=\"none\" fill=\"rgba(249,249,251,1)\"><path d=\"M0 100 C40 0 60 0 100 100 Z\"><\/path><\/svg><\/div><div class=\"fusion-section-separator-spacer\"><div class=\"fusion-section-separator-spacer-height\"><\/div><\/div><\/div><\/div><\/div><\/div><\/div><div class=\"fusion-fullwidth fullwidth-box fusion-builder-row-2 fusion-flex-container nonhundred-percent-fullwidth non-hundred-percent-height-scrolling\" style=\"--awb-border-radius-top-left:0px;--awb-border-radius-top-right:0px;--awb-border-radius-bottom-right:0px;--awb-border-radius-bottom-left:0px;--awb-padding-top:0px;--awb-padding-bottom:0px;--awb-flex-wrap:wrap;\" ><div class=\"fusion-builder-row fusion-row fusion-flex-align-items-flex-start fusion-flex-content-wrap\" style=\"max-width:calc( 1200px + 0px );margin-left: calc(-0px \/ 2 );margin-right: calc(-0px \/ 2 );\"><div class=\"fusion-layout-column fusion_builder_column fusion-builder-column-4 fusion_builder_column_1_1 1_1 fusion-flex-column\" style=\"--awb-padding-top:8%;--awb-padding-right:10%;--awb-padding-bottom:5%;--awb-padding-left:10%;--awb-padding-right-medium:60px;--awb-padding-left-medium:60px;--awb-padding-right-small:40px;--awb-padding-left-small:40px;--awb-overflow:hidden;--awb-bg-color:var(--awb-color1);--awb-bg-color-hover:var(--awb-color1);--awb-bg-size:cover;--awb-box-shadow:0px 10px 63px 38px hsla(var(--awb-color7-h),var(--awb-color7-s),var(--awb-color7-l),calc( var(--awb-color7-a) - 93% ));;--awb-border-radius:8px 8px 8px 8px;--awb-width-large:100%;--awb-margin-top-large:0px;--awb-spacing-right-large:0px;--awb-margin-bottom-large:0px;--awb-spacing-left-large:0px;--awb-width-medium:100%;--awb-spacing-right-medium:0px;--awb-spacing-left-medium:0px;--awb-width-small:100%;--awb-spacing-right-small:0px;--awb-spacing-left-small:0px;\"><div class=\"fusion-column-wrapper fusion-column-has-shadow fusion-flex-justify-content-flex-start fusion-content-layout-column\"><div class=\"fusion-text fusion-text-2 awb-text-cols fusion-text-columns-2\" style=\"--awb-columns:2;--awb-column-spacing:2em;--awb-column-min-width:100px;--awb-text-font-family:&quot;Nunito&quot;;--awb-text-font-style:normal;--awb-text-font-weight:400;\"><p><span class=\"fusion-dropcap dropcap\">B<\/span>u videoda, PDB ID 9H8D kristal yap\u0131s\u0131na dayanan bir protein-ligand kompleksinin molek\u00fcler dinamik (MD) sim\u00fclasyonunu sunuyoruz. Bu yap\u0131, bir pirazin karboksamid inhibit\u00f6r\u00fc (bile\u015fik 6 olarak bilinir) ile kompleks halinde T165E\/S171E mutasyonuna sahip Hematopoietik Progenit\u00f6r Kinaz 1&#8217;i (HPK1) i\u00e7erir. Sim\u00fclasyon, bu se\u00e7ici HPK1 inhibit\u00f6r\u00fcn\u00fcn kinaz\u0131n aktif b\u00f6lgesi i\u00e7indeki temel protein-ligand etkile\u015fimlerini sergileyerek ligand\u0131n ATP ba\u011flama cebine nas\u0131l ba\u011fland\u0131\u011f\u0131n\u0131 ve zaman i\u00e7inde nas\u0131l stabilize kald\u0131\u011f\u0131n\u0131 ortaya koymaktad\u0131r.<\/p>\n<\/div><div class=\"fusion-title title fusion-title-2 fusion-sep-none fusion-title-text fusion-title-size-two\" style=\"--awb-margin-top-small:10px;--awb-margin-right-small:0px;--awb-margin-bottom-small:10px;--awb-margin-left-small:0px;\"><h2 class=\"fusion-title-heading title-heading-left\" style=\"margin:0;\"><h2>Hematopoietik Progenit\u00f6r Kinaz 1(HPK1)&#8217;da Mutasyon<\/h2><\/h2><\/div><div class=\"fusion-text fusion-text-3 awb-text-cols fusion-text-columns-2\" style=\"--awb-columns:2;--awb-column-spacing:2em;--awb-column-min-width:100px;\"><p>HPK1, T h\u00fccre resept\u00f6r sinyalinin negatif d\u00fczenleyicisi olarak g\u00f6rev yapan bir serin\/treonin kinazd\u0131r ve imm\u00fcno-onkolojide \u00f6nemli bir hedeftir. Bununla birlikte, se\u00e7ici olmayan HPK1 inhibit\u00f6rleri, T h\u00fccresi aktivasyonunda yer alan di\u011fer kinazlar\u0131 etkileyerek HPK1 inhibisyonunun yararl\u0131 etkilerini k\u00f6reltebilir. Bu nedenle, se\u00e7ici inhibit\u00f6rlerin geli\u015ftirilmesi, hedef d\u0131\u015f\u0131 etkiler olmadan T h\u00fccresi yan\u0131tlar\u0131n\u0131 art\u0131rmak i\u00e7in ila\u00e7 ke\u015ffinde \u00e7ok \u00f6nemlidir.<\/p>\n<\/div><div class=\"fusion-title title fusion-title-3 fusion-sep-none fusion-title-text fusion-title-size-three\" style=\"--awb-margin-top-small:10px;--awb-margin-right-small:0px;--awb-margin-bottom-small:10px;--awb-margin-left-small:0px;\"><h3 class=\"fusion-title-heading title-heading-left\" style=\"margin:0;\"><h3>Literat\u00fcrdeki \u00c7al\u0131\u015fmalar<\/h3><\/h3><\/div><div class=\"fusion-text fusion-text-4 awb-text-cols fusion-text-columns-2\" style=\"--awb-columns:2;--awb-column-spacing:2em;--awb-column-min-width:100px;\"><p>Son ara\u015ft\u0131rmalar (J. Med. Chem. 2025), g\u00fc\u00e7l\u00fc HPK1 inhibit\u00f6rleri olarak bir dizi pirazin karboksamid t\u00fcrevini rapor etmi\u015ftir. Bilim insanlar\u0131, yap\u0131 tabanl\u0131 ila\u00e7 tasar\u0131m\u0131n\u0131 kullanarak bu molek\u00fclleri optimize ederek olduk\u00e7a se\u00e7ici bir HPK1 inhibit\u00f6r\u00fc olan AZ3246&#8217;y\u0131 (bile\u015fik 24 olarak da an\u0131l\u0131r) olu\u015fturdu. Bu optimize edilmi\u015f inhibit\u00f6r, ilgili kinazlar\u0131 inhibe etmeden T h\u00fccrelerinde g\u00fc\u00e7l\u00fc IL-2 salg\u0131lanmas\u0131na neden oldu (EC\u2085\u2080 \u2248 90 nM) ve preklinik modellerde antit\u00fcm\u00f6r aktivite ile birlikte uygun farmakokinetik g\u00f6sterdi. Bu bulgular, HPK1&#8217;i se\u00e7ici bile\u015fiklerle hedeflemenin terap\u00f6tik potansiyelinin alt\u0131n\u0131 \u00e7izmektedir.<\/p>\n<\/div><div class=\"fusion-title title fusion-title-4 fusion-sep-none fusion-title-text fusion-title-size-four\" style=\"--awb-margin-top-small:10px;--awb-margin-right-small:0px;--awb-margin-bottom-small:10px;--awb-margin-left-small:0px;\"><h4 class=\"fusion-title-heading title-heading-left\" style=\"margin:0;\"><h3>Bu Sim\u00fclasyondaki Genel Bulgular<\/h3><\/h4><\/div><div class=\"fusion-text fusion-text-5 awb-text-cols fusion-text-columns-2\" style=\"--awb-columns:2;--awb-column-spacing:2em;--awb-column-min-width:100px;\"><p>Sim\u00fclasyonumuzda, inhibit\u00f6r\u00fcn (ayn\u0131 seriden bile\u015fik 6) HPK1&#8217;in aktif b\u00f6lgesine kararl\u0131 bir \u015fekilde ba\u011fland\u0131\u011f\u0131 g\u00f6zlemlenmi\u015ftir. Y\u00f6r\u00fcnge boyunca sim\u00fclasyon, ba\u011flanman\u0131n birka\u00e7 \u00f6nemli y\u00f6n\u00fcn\u00fc ortaya koymaktad\u0131r:<\/p>\n<p>Hidrojen ba\u011flar\u0131: \u0130nhibit\u00f6r, kilit aktif b\u00f6lge kal\u0131nt\u0131lar\u0131yla (kinaz mente\u015fe b\u00f6lgesindeki kal\u0131nt\u0131lar gibi) kararl\u0131 hidrojen ba\u011flar\u0131 olu\u015fturarak ba\u011flanma b\u00f6lgesine kilitlenmesine yard\u0131mc\u0131 olur.<\/p>\n<p>Hidrofobik etkile\u015fimler: Ligand\u0131n hidrofobik ve aromatik gruplar\u0131 HPK1&#8217;in ATP ba\u011flama cebine yerle\u015ferek molek\u00fcl\u00fc sabitleyen g\u00fc\u00e7l\u00fc polar olmayan etkile\u015fimleri korur.<\/p>\n<p>Kararl\u0131 ba\u011flanma: Ligand, sim\u00fclasyon s\u00fcresi boyunca minimum yer de\u011fi\u015ftirme ile tutarl\u0131 bir \u015fekilde ba\u011fl\u0131 kal\u0131r, bu da kararl\u0131 bir protein-ligand kompleksine i\u015faret eder.<\/p>\n<p>Protein esnekli\u011fi: Proteinin ba\u011flanma cebindeki ince kaymalar (\u00f6rne\u011fin, esnek d\u00f6ng\u00fclerdeki hareket) g\u00f6zlemlenir ve statik bir kristal yap\u0131n\u0131n yakalayamayaca\u011f\u0131 konformasyonel de\u011fi\u015fiklikleri vurgular.<\/p>\n<p>Bu t\u00fcr MD sim\u00fclasyon i\u00e7g\u00f6r\u00fcleri, kompleksin ger\u00e7ek\u00e7i, \u00e7\u00f6z\u00fclm\u00fc\u015f bir ortamda nas\u0131l davrand\u0131\u011f\u0131n\u0131 g\u00f6sterir ve statik X-\u0131\u015f\u0131n\u0131 yap\u0131s\u0131n\u0131n \u00f6tesinde inhibit\u00f6r\u00fcn ba\u011flanma dinamiklerinin daha eksiksiz bir resmini sa\u011flar. Bu video, modern ila\u00e7 ke\u015ffinde hesaplamal\u0131 kimya ve molek\u00fcler modellemenin rol\u00fcn\u00fc \u00f6rneklemektedir. Ara\u015ft\u0131rmac\u0131lar ve \u00f6\u011frenciler, molek\u00fcler dinamikleri g\u00f6rselle\u015ftirerek bir kinaz inhibit\u00f6r\u00fcn\u00fcn etkile\u015fim mekani\u011fini daha iyi anlayabilir ve in silico tekniklerinin yap\u0131 tabanl\u0131 ila\u00e7 tasar\u0131m\u0131n\u0131 nas\u0131l destekledi\u011fini g\u00f6rebilirler. Protein-ligand etkile\u015fimleri, kinaz inhibit\u00f6rleri veya ila\u00e7 geli\u015ftirmede MD sim\u00fclasyonlar\u0131n\u0131n uygulanmas\u0131 ile ilgileniyorsan\u0131z, bu ayr\u0131nt\u0131l\u0131 sim\u00fclasyon HPK1 inhibit\u00f6r\u00fc ba\u011flanma s\u00fcrecine ili\u015fkin de\u011ferli bilgiler sunmaktad\u0131r.<\/p>\n<\/div><\/div><\/div><div class=\"fusion-layout-column fusion_builder_column fusion-builder-column-5 fusion_builder_column_1_1 1_1 fusion-flex-column fusion-animated\" style=\"--awb-bg-blend:overlay;--awb-bg-size:cover;--awb-width-large:100%;--awb-margin-top-large:0px;--awb-spacing-right-large:0px;--awb-margin-bottom-large:40px;--awb-spacing-left-large:0px;--awb-width-medium:100%;--awb-spacing-right-medium:0px;--awb-spacing-left-medium:0px;--awb-width-small:100%;--awb-spacing-right-small:0px;--awb-spacing-left-small:0px;\" data-animationType=\"fadeInDown\" data-animationDuration=\"0.6\" data-animationOffset=\"top-into-view\"><div class=\"fusion-column-wrapper fusion-column-has-shadow fusion-flex-justify-content-flex-start fusion-content-layout-column\"><div class=\"fusion-sharing-box fusion-sharing-box-1 has-taglines layout-floated layout-medium-floated layout-small-floated\" style=\"background-color:var(--awb-color2);--awb-layout:row;--awb-alignment-small:space-between;\" data-title=\"Aktif B\u00f6lgeye G\u00f6m\u00fcl\u00fc Bir Ligand\u0131n Zamana Ba\u011fl\u0131 Hareketi\" data-description=\"Edible Easter Slime  Recommended for you    MMolek\u00fcler dinamik (MD) sim\u00fclasyonlar\u0131, geleneksel deneysel y\u00f6ntemlere gizli kalan atomik d\u00fczeydeki olaylar\u0131 g\u00f6rselle\u015ftirme ve anlama kapasitemizde devrim yaratm\u0131\u015ft\u0131r. 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