{"id":24346,"date":"2021-05-03T10:57:51","date_gmt":"2021-05-03T08:57:51","guid":{"rendered":"https:\/\/irb.usi.ch\/?p=24346"},"modified":"2021-06-11T09:21:31","modified_gmt":"2021-06-11T07:21:31","slug":"new-paper-from-the-cavallis-lab-computational-identification-of-an-allosteric-binding-site-in-tmprss2","status":"publish","type":"post","link":"https:\/\/irb.usi.ch\/it\/home-slider\/new-paper-from-the-cavallis-lab-computational-identification-of-an-allosteric-binding-site-in-tmprss2\/","title":{"rendered":"New paper from the Cavalli\u2019s lab: computational identification of an allosteric binding site in TMPRSS2"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-post\" data-elementor-id=\"24346\" class=\"elementor elementor-24346\" data-elementor-post-type=\"post\">\n\t\t\t\t\t\t<section class=\"has_ae_slider elementor-section elementor-top-section elementor-element elementor-element-c5eb5eb elementor-section-boxed elementor-section-height-default elementor-section-height-default ae-bg-gallery-type-default\" data-id=\"c5eb5eb\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"has_ae_slider elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-88179ce ae-bg-gallery-type-default\" data-id=\"88179ce\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-2b7bec3 elementor-widget elementor-widget-text-editor\" data-id=\"2b7bec3\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>A new paper from the Cavalli\u2019s lab describes the computational identification of a novel putative allosteric binding site in the protein TMPRSS2.<\/p><p>The membrane bound serine protease TMPRSS2 is one of the proteases responsible for the proteolytic priming of SARS-CoV-2 spike protein which leads to the release of the fusion peptide. Its inhibition represents, therefore, an attractive strategy to prevent viral infection.<\/p><p>To identify the allosteric pocket, Sgrignani and co-workers performed several multi-microsecond molecular dynamics simulations of the catalytic domain of TMPRSS2 alone and in complex with an inhibitor (bromhexine).\u00a0 From the analysis of the computer simulations, they were able to show that the binding of small molecules or peptides to this pocket alter the structure of the catalytic site, thus, significantly reducing its ability to bind and process the substrate.<\/p><p>This study, totally carried out at IRB, represents a first step toward the development of more selective and potent antiviral drugs capable of modulating TMPRSS2 activity.<\/p><p><strong>Article<\/strong><\/p><p><a href=\"https:\/\/www.frontiersin.org\/articles\/10.3389\/fmolb.2021.666626\/full\">Computational identification of a putative allosteric binding pocket in TMPRSS2<\/a>.<\/p><p>Sgrignani and A. Cavalli.<\/p><p>Front. Mol. Biosci. 2021. DOI: <a href=\"https:\/\/www.x-mol.com\/paperRedirect\/1377806702983925760\">10.3389\/fmolb.2021.666626<\/a><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"has_ae_slider elementor-section elementor-top-section elementor-element elementor-element-3fde4b1 elementor-section-boxed elementor-section-height-default elementor-section-height-default ae-bg-gallery-type-default\" data-id=\"3fde4b1\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"has_ae_slider elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-b232823 ae-bg-gallery-type-default\" data-id=\"b232823\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-61ee011 elementor-widget elementor-widget-image\" data-id=\"61ee011\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<img fetchpriority=\"high\" decoding=\"async\" width=\"1024\" height=\"771\" src=\"https:\/\/irb.usi.ch\/images\/Sgrignani_April2021-1024x771.jpg\" class=\"attachment-large size-large wp-image-24347\" alt=\"\" srcset=\"https:\/\/irb.usi.ch\/images\/Sgrignani_April2021-1024x771.jpg 1024w, https:\/\/irb.usi.ch\/images\/Sgrignani_April2021-300x226.jpg 300w, https:\/\/irb.usi.ch\/images\/Sgrignani_April2021-768x578.jpg 768w, https:\/\/irb.usi.ch\/images\/Sgrignani_April2021-1536x1156.jpg 1536w, https:\/\/irb.usi.ch\/images\/Sgrignani_April2021-2048x1542.jpg 2048w, https:\/\/irb.usi.ch\/images\/Sgrignani_April2021-750x565.jpg 750w, https:\/\/irb.usi.ch\/images\/Sgrignani_April2021-1140x858.jpg 1140w\" sizes=\"(max-width: 800px) 100vw, 800px\" \/>\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>A new paper from the Cavalli\u2019s lab describes the computational identification of a novel putative allosteric binding site in the protein TMPRSS2. The membrane bound serine protease TMPRSS2 is one of the proteases responsible for the proteolytic priming of SARS-CoV-2 spike protein which leads to the release of the fusion peptide. Its inhibition represents, therefore, [&hellip;]<\/p>\n","protected":false},"author":4,"featured_media":24713,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"inline_featured_image":false,"footnotes":""},"categories":[49,16],"tags":[],"class_list":["post-24346","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-home-slider","category-news"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.6 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>New paper from the Cavalli\u2019s lab: computational identification of an allosteric binding site in TMPRSS2 - IRB USI<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/irb.usi.ch\/it\/home-slider\/new-paper-from-the-cavallis-lab-computational-identification-of-an-allosteric-binding-site-in-tmprss2\/\" \/>\n<meta property=\"og:locale\" content=\"it_IT\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"New paper from the Cavalli\u2019s lab: computational identification of an allosteric binding site in TMPRSS2 - IRB USI\" \/>\n<meta property=\"og:description\" content=\"A new paper from the Cavalli\u2019s lab describes the computational identification of a novel putative allosteric binding site in the protein TMPRSS2. 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