{"id":11075,"date":"2022-11-21T04:54:55","date_gmt":"2022-11-20T20:54:55","guid":{"rendered":"https:\/\/www.pyrazoles-derivatives.com\/?p=11075"},"modified":"2022-11-21T04:54:55","modified_gmt":"2022-11-20T20:54:55","slug":"magalhaes-joanas-team-published-research-in-journal-of-chemical-information-and-modeling-in-58-cas-763120-58-7","status":"publish","type":"post","link":"https:\/\/www.pyrazoles-derivatives.com\/?p=11075","title":{"rendered":"Magalhaes, Joana’s team published research in Journal of Chemical Information and Modeling in 58 | CAS: 763120-58-7"},"content":{"rendered":"

Magalhaes, Joana published the artcileIntegration of Enhanced Sampling Methods with Saturation Transfer Difference Experiments to Identify Protein Druggable Pockets<\/i><\/b>, Application In Synthesis of 763120-58-7<\/a>, the publication is Journal of Chemical Information and Modeling (2018), 58(3), 710-723, database is CAplus and MEDLINE.<\/p>\n

Saturation transfer difference (STD) is an NMR technique conventionally applied in drug discovery to identify ligand moieties relevant for binding to protein cavities. This is important to direct medicinal chem. efforts in small-mol. optimization processes. However, STD does not provide any structural details about the ligand-target complex under investigation. Herein, we report the application of a new integrated approach, which combines enhanced sampling methods with STD experiments, for the characterization of ligand-target complexes that are instrumental for drug design purposes. As an example, we have studied the interaction between StOASS-A, a potential antibacterial target, and an inhibitor previously reported. This approach allowed us to consider the ligand-target complex from a dynamic point of view, revealing the presence of an accessory subpocket which can be exploited to design novel StOASS-A inhibitors. As a proof of concept, a small library of derivatives was designed and evaluated in vitro, displaying the expected activity.<\/p>\n

Journal of Chemical Information and Modeling published new progress about 763120-58-7. 763120-58-7 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is 1H-Pyrazole-4-boronic acid, and the molecular formula is C3H5BN2O2, Application In Synthesis of 763120-58-7<\/a>.<\/p>\n

Referemce:
https:\/\/en.wikipedia.org\/wiki\/Pyrazole<\/a>,
Pyrazoles – an overview | ScienceDirect Topics<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

Journal of Chemical Information and Modeling published new progress about 763120-58-7. 763120-58-7 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is 1H-Pyrazole-4-boronic acid, and the molecular formula is C3H5BN2O2, Application In Synthesis of 763120-58-7<\/a>.<\/p>\n","protected":false},"author":8,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[131],"tags":[732],"class_list":["post-11075","post","type-post","status-publish","format-standard","hentry","category-pyrazoles-derivatives","tag-m-w100-150"],"yoast_head":"\nMagalhaes, Joana's team published research in Journal of Chemical Information and Modeling in 58 | CAS: 763120-58-7 | pyrazoles-derivatives<\/title>\n<meta name=\"description\" content=\"Magalhaes, Joana published the artcileIntegration of Enhanced Sampling Methods with Saturation Transfer Difference Experiments to Identify Protein Druggable Pockets, Application In Synthesis of 763120-58-7, the publication is Journal of Chemical Information and Modeling (2018), 58(3), 710-723, database is CAplus and MEDLINE.\" \/>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.pyrazoles-derivatives.com\/?p=11075\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Magalhaes, Joana's team published research in Journal of Chemical Information and Modeling in 58 | CAS: 763120-58-7 | pyrazoles-derivatives\" \/>\n<meta property=\"og:description\" content=\"Magalhaes, Joana published the artcileIntegration of Enhanced Sampling Methods with Saturation Transfer Difference Experiments to Identify Protein Druggable Pockets, Application In Synthesis of 763120-58-7, the publication is Journal of Chemical Information and Modeling (2018), 58(3), 710-723, database is CAplus and MEDLINE.\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.pyrazoles-derivatives.com\/?p=11075\" \/>\n<meta property=\"og:site_name\" content=\"pyrazoles-derivatives\" \/>\n<meta property=\"article:published_time\" content=\"2022-11-20T20:54:55+00:00\" \/>\n<meta name=\"author\" content=\"Jessica.F\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"Jessica.F\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11075\",\"url\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11075\",\"name\":\"Magalhaes, Joana's team published research in Journal of Chemical Information and Modeling in 58 | CAS: 763120-58-7 | pyrazoles-derivatives\",\"isPartOf\":{\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#website\"},\"datePublished\":\"2022-11-20T20:54:55+00:00\",\"author\":{\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#\/schema\/person\/d9a9f27bed675392c6f363a01ffd49f1\"},\"description\":\"Magalhaes, Joana published the artcileIntegration of Enhanced Sampling Methods with Saturation Transfer Difference Experiments to Identify Protein Druggable Pockets, Application In Synthesis of 763120-58-7, the publication is Journal of Chemical Information and Modeling (2018), 58(3), 710-723, database is CAplus and MEDLINE.\",\"breadcrumb\":{\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11075#breadcrumb\"},\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/www.pyrazoles-derivatives.com\/?p=11075\"]}]},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/?p=11075#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"\u9996\u9875\",\"item\":\"https:\/\/www.pyrazoles-derivatives.com\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Magalhaes, Joana’s team published research in Journal of Chemical Information and Modeling in 58 | CAS: 763120-58-7\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/www.pyrazoles-derivatives.com\/#website\",\"url\":\"https:\/\/www.pyrazoles-derivatives.com\/\",\"name\":\"pyrazoles-derivatives\",\"description\":\"Several pyrazole derivatives possess important pharmacological activities and they have been proved useful materials in drug research. 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