{"id":1265,"date":"2012-12-31T13:18:01","date_gmt":"2012-12-31T07:48:01","guid":{"rendered":"http:\/\/npaa.in\/journal-ijta\/?p=1265"},"modified":"2019-01-05T17:00:18","modified_gmt":"2019-01-05T11:30:18","slug":"in-silico-molecular-docking-and-adme-toxicity-studies-on-berberine-derivatives-against-ns3-protein-of-zika-virus","status":"publish","type":"post","link":"https:\/\/npaa.in\/journal-ijta\/2012\/12\/31\/in-silico-molecular-docking-and-adme-toxicity-studies-on-berberine-derivatives-against-ns3-protein-of-zika-virus\/","title":{"rendered":"In silico molecular docking and ADME-toxicity studies on Berberine derivatives against NS3 protein of Zika virus"},"content":{"rendered":"\n<p><strong>Amit Mohan and Neetu Kirti<\/strong><\/p>\n\n\n\n<p><strong>ABSTRACT<\/strong><\/p>\n\n\n\n<p>Zika virus causes large epidemics in\nworldwide. Its infection causes a serious birth defect during pregnancy. In\nthis work, we screened berberine derivatives from PubChem compound database and\ndocked with NS3 protein of Zika virus. Among docked compounds, we got one\nbest-predicted compound CID 52948350 having binding affinity -9.44 kcal\/mol\nwith NS3 protein. This predicted compound was evaluated by preADMET tool for\nADME-toxicity properties. Predicted compound had good result in oral\nadministration. HIA value of compound belongs in the range of well-absorbed\ncompounds. PCaCO2 value of compound belongs in standard range. Skin\npermeability of compound had negative value and strongly binds to plasma\nproteins. The Ames test result predicted that compound was mutagenic and\ncarcinogenicity showed that compound had negative value in mouse and positive\nvalue in rat.<\/p>\n\n\n\n<p><strong>Keywords: <\/strong>Berberine derivatives; NS3 protein;\u00a0 Zika virus; ADME\/Tox.<\/p>\n\n\n\n<p><a href=\"https:\/\/npaa.in\/journal-ijta\/admin\/ufile\/1372673813IJTA_8_28-32.pdf\">PDF<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Amit Mohan and Neetu Kirti ABSTRACT Zika virus causes large epidemics in worldwide. Its infection causes a serious birth defect &hellip; <\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[],"tags":[],"class_list":["post-1265","post","type-post","status-publish","format-standard","hentry"],"_links":{"self":[{"href":"https:\/\/npaa.in\/journal-ijta\/wp-json\/wp\/v2\/posts\/1265","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/npaa.in\/journal-ijta\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/npaa.in\/journal-ijta\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/npaa.in\/journal-ijta\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/npaa.in\/journal-ijta\/wp-json\/wp\/v2\/comments?post=1265"}],"version-history":[{"count":1,"href":"https:\/\/npaa.in\/journal-ijta\/wp-json\/wp\/v2\/posts\/1265\/revisions"}],"predecessor-version":[{"id":1267,"href":"https:\/\/npaa.in\/journal-ijta\/wp-json\/wp\/v2\/posts\/1265\/revisions\/1267"}],"wp:attachment":[{"href":"https:\/\/npaa.in\/journal-ijta\/wp-json\/wp\/v2\/media?parent=1265"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/npaa.in\/journal-ijta\/wp-json\/wp\/v2\/categories?post=1265"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/npaa.in\/journal-ijta\/wp-json\/wp\/v2\/tags?post=1265"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}