{"id":15917,"date":"2022-06-29T17:11:11","date_gmt":"2022-06-29T10:11:11","guid":{"rendered":"https:\/\/bgrssb.icgbio.ru\/2022\/?p=15917"},"modified":"2022-09-20T10:32:15","modified_gmt":"2022-09-20T03:32:15","slug":"analysis-of-binding-properties-of-influenza-hemagglutinins-and-human-receptor-analog","status":"publish","type":"post","link":"https:\/\/bgrssb.icgbio.ru\/2022\/2022\/06\/29\/analysis-of-binding-properties-of-influenza-hemagglutinins-and-human-receptor-analog\/","title":{"rendered":"Analysis of binding properties of influenza hemagglutinins and human receptor analog"},"content":{"rendered":"<p><em>by Vasily Unguryan | Novosibirsk State University, State Research Center of Virology and Biotechnology<\/em><br \/>\n<em>VECTOR<\/em><\/p>\n<p><strong>Motivation and Aim<\/strong>: The surface protein of the influenza virus, hemagglutinin, plays a key<br \/>\nrole in the virus entry into the cell. When infecting a cell, the virus first binds to a receptor<br \/>\non the cell membrane surface, followed by the capture of the virus inside the cell. The<br \/>\ninfluenza virus infectivity is defined by the duration of binding persistence, which is related<br \/>\nto energy characteristics of the bonds.<br \/>\nThe new group of A(H3N2) influenza virus serotype, the Bangladesh group, has spread in<br \/>\nrecent years in Russia, replacing other groups of this serotype. The aim of this work was to<br \/>\ncompare the binding properties of Bangladesh group representatives with the international<br \/>\nreference strain of A(H3N2) subtype in the complex with the human receptor analog 6&#8242;-<br \/>\nsialyl-N-acetyllactosamine.<br \/>\n<strong>Methods and Algorithms<\/strong>: The initial structures of hemagglutinins under study were<br \/>\nmodelled with MODELLER with the template of the known structure H3N2 from the Protein<br \/>\nData Bank (sequence identity 95%, code PDB 6bkt). The molecular dynamics simulations<br \/>\nwere performed using NAMD during 4 nanoseconds to determine more precisely the<br \/>\norientation of the model side chains and receptor position. The structures of the time<br \/>\ninterval from 3 to 4 nanoseconds with the time step of 1 picosecond were sampled for the<br \/>\nsubsequent docking analysis using the AutoDock Vina program.<br \/>\n<strong>Results<\/strong>: During the molecular dynamics simulations, the receptor analog was in the correct<br \/>\nstable binding conformation. Docking analysis allowed a numerical estimation of the free<br \/>\nenergy of protein binding to the receptor analog. A histogram was built for the data<br \/>\nobtained (figure 1). For a protein and the receptor analog prepared as rigid structures, the<br \/>\nfree energy estimate is 11.27 kcal\/mol for the reference system and 12.7 kcal\/mol for the<br \/>\nBangladesh group representative, with the standard deviation being 0.5 kcal\/mol and 0.56<br \/>\nkcal\/mol, respectively.<\/p>\n<a href=\"https:\/\/bgrssb.icgbio.ru\/2022\/wp-content\/uploads\/sites\/3\/2022\/06\/Eng_presentation2.pdf\" class=\"pdfemb-viewer\" style=\"\" data-width=\"max\" data-height=\"max\"  data-toolbar=\"bottom\" data-toolbar-fixed=\"off\">Eng_presentation2<br\/><\/a>\n","protected":false},"excerpt":{"rendered":"<p>by Vasily Unguryan | Novosibirsk State University, State Research Center of Virology and Biotechnology VECTOR Motivation and Aim: The surface protein of the influenza virus, hemagglutinin, plays a key role in the virus entry into the cell. When infecting a cell, the virus first binds to a receptor on the cell membrane surface, followed by [&hellip;]<\/p>\n","protected":false},"author":3967,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[7],"tags":[278,279,280,281,282],"_links":{"self":[{"href":"https:\/\/bgrssb.icgbio.ru\/2022\/wp-json\/wp\/v2\/posts\/15917"}],"collection":[{"href":"https:\/\/bgrssb.icgbio.ru\/2022\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/bgrssb.icgbio.ru\/2022\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/bgrssb.icgbio.ru\/2022\/wp-json\/wp\/v2\/users\/3967"}],"replies":[{"embeddable":true,"href":"https:\/\/bgrssb.icgbio.ru\/2022\/wp-json\/wp\/v2\/comments?post=15917"}],"version-history":[{"count":1,"href":"https:\/\/bgrssb.icgbio.ru\/2022\/wp-json\/wp\/v2\/posts\/15917\/revisions"}],"predecessor-version":[{"id":15919,"href":"https:\/\/bgrssb.icgbio.ru\/2022\/wp-json\/wp\/v2\/posts\/15917\/revisions\/15919"}],"wp:attachment":[{"href":"https:\/\/bgrssb.icgbio.ru\/2022\/wp-json\/wp\/v2\/media?parent=15917"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/bgrssb.icgbio.ru\/2022\/wp-json\/wp\/v2\/categories?post=15917"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/bgrssb.icgbio.ru\/2022\/wp-json\/wp\/v2\/tags?post=15917"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}