A Novel Inhibitor of Human La Protein with Anti-HBV Activity Discovered by Structure-Based Virtual Screening and In Vitro Evaluation
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{"title"=>"A novel inhibitor of human La protein with anti-HBV activity discovered by structure-based virtual screening and in vitro evaluation", "type"=>"journal", "authors"=>[{"first_name"=>"Jing", "last_name"=>"Tang", "scopus_author_id"=>"55714029900"}, {"first_name"=>"Zhi Min", "last_name"=>"Huang", "scopus_author_id"=>"12784590200"}, {"first_name"=>"Ying Yi", "last_name"=>"Chen", "scopus_author_id"=>"46061026400"}, {"first_name"=>"Zhao Hui", "last_name"=>"Zhang", "scopus_author_id"=>"55721626700"}, {"first_name"=>"Gao Lin", "last_name"=>"Liu", "scopus_author_id"=>"7501461113"}, {"first_name"=>"Jian", "last_name"=>"Zhang", "scopus_author_id"=>"54994579900"}], "year"=>2012, "source"=>"PLoS ONE", "identifiers"=>{"issn"=>"19326203", "pmid"=>"22558448", "pui"=>"364720981", "scopus"=>"2-s2.0-84860490537", "doi"=>"10.1371/journal.pone.0036363", "isbn"=>"1932-6203 (Electronic)\\r1932-6203 (Linking)", "sgr"=>"84860490537"}, "id"=>"5dc33ad7-0c14-3ba2-bbe9-7865ebe9566e", "abstract"=>"BACKGROUND: Over 350 million people worldwide are infected with hepatitis B virus (HBV), a major cause of liver failure and hepatocellular carcinoma. Current therapeutic agents are highly effective, but are also associated with development of viral resistance. Therefore, strategies for identifying other anti-HBV agents with specific, but distinctive mechanisms of action are needed. The human La (hLa) protein, which forms a stabilizing complex with HBV RNA ribonucleoprotein to promote HBV replication, is a promising target of molecular therapy.\\n\\nAIMS: This study aimed to discover novel inhibitors of hLa that could inhibit HBV replication and expression.\\n\\nMETHODS: A multistage molecular docking approach was used to screen a Specs database and an in-house library against hLa binding sites. Sequential in vitro evaluations were performed to detect potential compounds with high scores in HepG2.2.15 cells.\\n\\nRESULTS: Of the 26 potential compounds with high scores chosen for experimental verification, 12 had HBV DNA inhibition ratios of less than 50% with P<0.05. Six had significant inhibition of HBV e antigen (HBeAg) levels, and 13 had significant inhibition of HBV surface antigen (HBsAg) levels by in vitro assays. Compounds HBSC-11, HBSC-15 and HBSC-34 (HBSC is system prefix for active compounds screened by the library) were selected for evaluation. HBSC-11 was found to have an obvious inhibitory effect on hLa transcription and expression.\\n\\nCONCLUSIONS: Our findings suggest that anti-HBV activity of HBSC-11 may be mediated by a reduction in hLa levels. In addition, our data suggest the potential clinical use of hLa inhibitors, such as HBSC-11, for treating HBV infection.", "link"=>"http://www.mendeley.com/research/novel-inhibitor-human-la-protein-antihbv-activity-discovered-structurebased-virtual-screening-vitro", "reader_count"=>16, "reader_count_by_academic_status"=>{"Unspecified"=>1, "Student > Doctoral Student"=>1, "Researcher"=>6, "Student > Ph. D. Student"=>4, "Student > Postgraduate"=>1, "Student > Master"=>2, "Professor"=>1}, "reader_count_by_user_role"=>{"Unspecified"=>1, "Student > Doctoral Student"=>1, "Researcher"=>6, "Student > Ph. D. Student"=>4, "Student > Postgraduate"=>1, "Student > Master"=>2, "Professor"=>1}, "reader_count_by_subject_area"=>{"Unspecified"=>1, "Agricultural and Biological Sciences"=>9, "Medicine and Dentistry"=>2, "Social Sciences"=>2, "Computer Science"=>2}, "reader_count_by_subdiscipline"=>{"Medicine and Dentistry"=>{"Medicine and Dentistry"=>2}, "Social Sciences"=>{"Social Sciences"=>2}, "Agricultural and Biological Sciences"=>{"Agricultural and Biological Sciences"=>9}, "Computer Science"=>{"Computer Science"=>2}, "Unspecified"=>{"Unspecified"=>1}}, "reader_count_by_country"=>{"Germany"=>1, "Spain"=>1}, "group_count"=>0}

Scopus | Further Information

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Figshare

  • {"files"=>["https://ndownloader.figshare.com/files/647175"], "description"=>"<p>Carbon atoms are shown in green. The hydrogen atom is shown in white. Oxygen atoms are shown in red and nitrogen atoms in blue. Compounds are shown as sticks and are labeled.</p>", "links"=>[], "tags"=>["formulas", "structures"], "article_id"=>317662, "categories"=>["Virology", "Biochemistry", "Infectious Diseases", "Information And Computing Sciences", "Biological Sciences", "Chemistry"], "users"=>["Jing Tang", "Zhi-Min Huang", "Ying-Yi Chen", "Zhao-Hui Zhang", "Gao-Lin Liu", "Jian Zhang"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0036363.g005", "stats"=>{"downloads"=>2, "page_views"=>5, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Chemical_formulas_and_space_structures_of_selected_compounds_/317662", "title"=>"Chemical formulas and space structures of selected compounds.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-02-20 05:56:40"}
  • {"files"=>["https://ndownloader.figshare.com/files/646667"], "description"=>"<p>All crystallographic water molecules were removed from the coordinate set, and missing resides were repaired in the Maestro v7.5 molecular modeling platform. Oxygen atoms are shown in red and nitrogen atoms in blue. Carbon atoms of RNA are shown in green. Carbon atoms of protein are shown in gray. Key residues of RNA binding sites are shown as sticks and are labeled. Figures were generated by the PyMol molecular visualization system (<a href=\"http://www.pymol.org\" target=\"_blank\">www.pymol.org</a>).</p>", "links"=>[], "tags"=>["binding", "la"], "article_id"=>317149, "categories"=>["Virology", "Biochemistry", "Infectious Diseases", "Information And Computing Sciences", "Biological Sciences", "Chemistry"], "users"=>["Jing Tang", "Zhi-Min Huang", "Ying-Yi Chen", "Zhao-Hui Zhang", "Gao-Lin Liu", "Jian Zhang"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0036363.g001", "stats"=>{"downloads"=>0, "page_views"=>37, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_RNA_binding_pocket_of_the_human_La_protein_/317149", "title"=>"RNA binding pocket of the human La protein.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-02-20 05:53:58"}
  • {"files"=>["https://ndownloader.figshare.com/files/646748"], "description"=>"<p>Changes in cell numbers were measured by MTT assays. Cells were collected after 24 h of treatment with 50 µM inhibitors. Induction of cell apoptosis (rh Annexin V/FITC) was determined according to the manufacturer's instructions. Differences in (A) apoptosis or (B) surviving cell numbers were observed 24 h after treatment with HBSC compounds compared to controls.</p>", "links"=>[], "tags"=>["viability", "assays"], "article_id"=>317238, "categories"=>["Virology", "Biochemistry", "Infectious Diseases", "Information And Computing Sciences", "Biological Sciences", "Chemistry"], "users"=>["Jing Tang", "Zhi-Min Huang", "Ying-Yi Chen", "Zhao-Hui Zhang", "Gao-Lin Liu", "Jian Zhang"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0036363.g002", "stats"=>{"downloads"=>0, "page_views"=>3, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Cell_viability_assays_after_exposure_to_candidate_compounds_/317238", "title"=>"Cell viability assays after exposure to candidate compounds.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-02-20 05:54:28"}
  • {"files"=>["https://ndownloader.figshare.com/files/646897"], "description"=>"<p>HBV DNA levels were detected by FQ-PCR, and HBeAg and HBsAg levels were analyzed by MEIA assays. hLa transcription and expression were detected by qRT-PCR and Western Blotting. (A) 12 compounds exhibited active inhibition of HBV DNA replication and (B) 6 compounds exhibited active inhibition of HBeAg expression and (C) 13 compounds decreased the levels of HBsAg expression and (D) 1 compound (HBSC-11) showed significant inhibition of hLa protein levels on Western blots. (E) 1 compound (HBSC-11) down-regulated the hLa mRNA levels, as compared with that produced by the siRNA.</p>", "links"=>[], "tags"=>["evaluations", "hbsc"], "article_id"=>317382, "categories"=>["Virology", "Biochemistry", "Infectious Diseases", "Information And Computing Sciences", "Biological Sciences", "Chemistry"], "users"=>["Jing Tang", "Zhi-Min Huang", "Ying-Yi Chen", "Zhao-Hui Zhang", "Gao-Lin Liu", "Jian Zhang"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0036363.g003", "stats"=>{"downloads"=>1, "page_views"=>11, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_In_vitro_evaluations_of_HBSC_compounds_/317382", "title"=>"<i>In vitro</i> evaluations of HBSC compounds.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-02-20 05:55:13"}
  • {"files"=>["https://ndownloader.figshare.com/files/647042"], "description"=>"<p>The protein surface is shown in gray. Oxygen atoms are shown in red and nitrogen atoms in blue. Carbon atoms of HBSC compounds and protein are shown in cyan and gray, respectively. Crucial residues in the binding site are shown as sticks and labeled. Hydrogen bonds between HBSC compounds and protein are depicted as yellow dotted lines. Figures were generated by PyMol.</p>", "links"=>[], "tags"=>["binding", "modes", "hbsc-11", "hbsc-15", "hbsc-34", "compounds", "la"], "article_id"=>317522, "categories"=>["Virology", "Biochemistry", "Infectious Diseases", "Information And Computing Sciences", "Biological Sciences", "Chemistry"], "users"=>["Jing Tang", "Zhi-Min Huang", "Ying-Yi Chen", "Zhao-Hui Zhang", "Gao-Lin Liu", "Jian Zhang"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0036363.g004", "stats"=>{"downloads"=>4, "page_views"=>13, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Predicted_binding_modes_of_HBSC_11_A_HBSC_15_B_and_HBSC_34_C_compounds_to_the_human_La_protein_/317522", "title"=>"Predicted binding modes of HBSC-11 (A), HBSC-15 (B) and HBSC-34 (C) compounds to the human La protein.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-02-20 05:55:57"}

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  • {"unique-ip"=>"5", "full-text"=>"3", "pdf"=>"2", "scanned-summary"=>"0", "scanned-page-browse"=>"0", "figure"=>"0", "supp-data"=>"0", "cited-by"=>"0", "year"=>"2019", "month"=>"8"}

Relative Metric

{"start_date"=>"2012-01-01T00:00:00Z", "end_date"=>"2012-12-31T00:00:00Z", "subject_areas"=>[{"subject_area"=>"/Biology and life sciences/Biochemistry", "average_usage"=>[316, 541, 663, 766, 856, 950, 1041, 1128, 1218, 1302, 1382, 1456, 1526, 1593, 1657, 1729, 1796, 1862, 1930, 1999, 2065, 2132, 2202, 2261, 2319]}, {"subject_area"=>"/Biology and life sciences/Genetics", "average_usage"=>[333, 576, 707, 814, 908, 1004, 1104, 1197, 1280, 1370, 1449, 1531, 1603, 1673, 1742, 1817, 1886, 1954, 2025, 2098, 2171, 2234, 2304, 2365, 2431]}, {"subject_area"=>"/Biology and life sciences/Molecular biology", "average_usage"=>[324, 551, 679, 782, 879, 971, 1064, 1154, 1245, 1328, 1406, 1476, 1541, 1617, 1683, 1754, 1818, 1893, 1962, 2025, 2092, 2164, 2227, 2294, 2355]}, {"subject_area"=>"/Physical sciences", "average_usage"=>[304, 506, 616, 712, 799, 879, 968, 1052, 1134, 1212, 1284, 1357, 1427, 1494, 1557, 1621, 1689, 1756, 1823, 1883, 1944, 1997, 2056, 2118, 2171]}, {"subject_area"=>"/Physical sciences/Chemistry", "average_usage"=>[302, 508, 622, 720, 804, 888, 973, 1054, 1141, 1219, 1299, 1370, 1442, 1511, 1574, 1644, 1711, 1782, 1846, 1911, 1971, 2030, 2097, 2155, 2217]}, {"subject_area"=>"/Physical sciences/Physics", "average_usage"=>[298, 476, 578, 665, 743, 821, 891, 962, 1036, 1108, 1174, 1240, 1312, 1371, 1430, 1494, 1551, 1609, 1673, 1736, 1795, 1857, 1913, 1976, 2035]}]}
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