Identification of Compounds with Anti-Proliferative Activity against Trypanosoma brucei brucei Strain 427 by a Whole Cell Viability Based HTS Campaign
Publication Date
November 29, 2012
Journal
PLOS Neglected Tropical Diseases
Authors
Melissa L. Sykes, Jonathan B. Baell, Marcel Kaiser, Eric Chatelain, et al
Volume
6
Issue
11
Pages
e1896
DOI
https://dx.plos.org/10.1371/journal.pntd.0001896
Publisher URL
http://journals.plos.org/plosntds/article?id=10.1371%2Fjournal.pntd.0001896
PubMed
http://www.ncbi.nlm.nih.gov/pubmed/23209849
PubMed Central
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3510080
Europe PMC
http://europepmc.org/abstract/MED/23209849
Web of Science
000311888900024
Scopus
84870743426
Mendeley
http://www.mendeley.com/research/identification-compounds-antiproliferative-activity-against-trypanosoma-brucei-brucei-strain-427-who
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Mendeley | Further Information

{"title"=>"Identification of Compounds with Anti-Proliferative Activity against Trypanosoma brucei brucei Strain 427 by a Whole Cell Viability Based HTS Campaign", "type"=>"journal", "authors"=>[{"first_name"=>"Melissa L.", "last_name"=>"Sykes", "scopus_author_id"=>"23490662200"}, {"first_name"=>"Jonathan B.", "last_name"=>"Baell", "scopus_author_id"=>"6603205328"}, {"first_name"=>"Marcel", "last_name"=>"Kaiser", "scopus_author_id"=>"8953951600"}, {"first_name"=>"Eric", "last_name"=>"Chatelain", "scopus_author_id"=>"6602579303"}, {"first_name"=>"Sarah R.", "last_name"=>"Moawad", "scopus_author_id"=>"55515016200"}, {"first_name"=>"Danny", "last_name"=>"Ganame", "scopus_author_id"=>"6508233322"}, {"first_name"=>"Jean Robert", "last_name"=>"Ioset", "scopus_author_id"=>"6602441369"}, {"first_name"=>"Vicky M.", "last_name"=>"Avery", "scopus_author_id"=>"55879200700"}], "year"=>2012, "source"=>"PLoS Neglected Tropical Diseases", "identifiers"=>{"issn"=>"19352727", "pui"=>"366222196", "sgr"=>"84870743426", "scopus"=>"2-s2.0-84870743426", "pmid"=>"23209849", "doi"=>"10.1371/journal.pntd.0001896", "isbn"=>"1935-2735 (Electronic)\\r1935-2727 (Linking)"}, "id"=>"72ad93c2-cf43-317b-b97e-daf61c2bbfd0", "abstract"=>"Human African Trypanosomiasis (HAT) is caused by two trypanosome sub-species, Trypanosoma brucei rhodesiense and Trypanosoma brucei gambiense. Drugs available for the treatment of HAT have significant issues related to difficult administration regimes and limited efficacy across species and disease stages. Hence, there is considerable need to find new alternative and less toxic drugs. An approach to identify starting points for new drug candidates is high throughput screening (HTS) of large compound library collections. We describe the application of an Alamar Blue based, 384-well HTS assay to screen a library of 87,296 compounds against the related trypanosome subspecies, Trypanosoma brucei brucei bloodstream form lister 427. Primary hits identified against T.b. brucei were retested and the IC(50) value compounds were estimated for T.b. brucei and a mammalian cell line HEK293, to determine a selectivity index for each compound. The screening campaign identified 205 compounds with greater than 10 times selectivity against T.b. brucei. Cluster analysis of these compounds, taking into account chemical and structural properties required for drug-like compounds, afforded a panel of eight compounds for further biological analysis. These compounds had IC(50) values ranging from 0.22 µM to 4 µM with associated selectivity indices ranging from 19 to greater than 345. Further testing against T.b. rhodesiense led to the selection of 6 compounds from 5 new chemical classes with activity against the causative species of HAT, which can be considered potential candidates for HAT early drug discovery. Structure activity relationship (SAR) mining revealed components of those hit compound structures that may be important for biological activity. Four of these compounds have undergone further testing to 1) determine whether they are cidal or static in vitro at the minimum inhibitory concentration (MIC), and 2) estimate the time to kill.", "link"=>"http://www.mendeley.com/research/identification-compounds-antiproliferative-activity-against-trypanosoma-brucei-brucei-strain-427-who", "reader_count"=>53, "reader_count_by_academic_status"=>{"Professor > Associate Professor"=>2, "Researcher"=>13, "Student > Doctoral Student"=>4, "Student > Ph. D. Student"=>14, "Student > Postgraduate"=>1, "Other"=>6, "Student > Master"=>3, "Student > Bachelor"=>8, "Lecturer"=>1, "Professor"=>1}, "reader_count_by_user_role"=>{"Professor > Associate Professor"=>2, "Researcher"=>13, "Student > Doctoral Student"=>4, "Student > Ph. D. Student"=>14, "Student > Postgraduate"=>1, "Other"=>6, "Student > Master"=>3, "Student > Bachelor"=>8, "Lecturer"=>1, "Professor"=>1}, "reader_count_by_subject_area"=>{"Unspecified"=>1, "Biochemistry, Genetics and Molecular Biology"=>9, "Agricultural and Biological Sciences"=>23, "Medicine and Dentistry"=>2, "Neuroscience"=>1, "Pharmacology, Toxicology and Pharmaceutical Science"=>3, "Chemistry"=>13, "Immunology and Microbiology"=>1}, "reader_count_by_subdiscipline"=>{"Medicine and Dentistry"=>{"Medicine and Dentistry"=>2}, "Neuroscience"=>{"Neuroscience"=>1}, "Chemistry"=>{"Chemistry"=>13}, "Immunology and Microbiology"=>{"Immunology and Microbiology"=>1}, "Agricultural and Biological Sciences"=>{"Agricultural and Biological Sciences"=>23}, "Biochemistry, Genetics and Molecular Biology"=>{"Biochemistry, Genetics and Molecular Biology"=>9}, "Unspecified"=>{"Unspecified"=>1}, "Pharmacology, Toxicology and Pharmaceutical Science"=>{"Pharmacology, Toxicology and Pharmaceutical Science"=>3}}, "reader_count_by_country"=>{"United Kingdom"=>2, "Uganda"=>1, "Germany"=>1}, "group_count"=>3}

CrossRef

Scopus | Further Information

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Figshare

  • {"files"=>["https://ndownloader.figshare.com/files/534304"], "description"=>"<p>Parent compounds (with substructures used in the search for each) were: compounds 1–2 (A1–A2); compound 3 (B1–B3); compound 6 (D1); compound 8 (E1); compound 7 (E1–E3). In the substructures, “A” = any atom except for H. All hydrogens are made explicit.</p>", "links"=>[], "tags"=>["refined", "substructures", "sar", "mining", "prioritised"], "article_id"=>204791, "categories"=>["Infectious Diseases", "Chemistry"], "users"=>["Melissa L. Sykes", "Jonathan B. Baell", "Marcel Kaiser", "Eric Chatelain", "Sarah R. Moawad", "Danny Ganame", "Jean-Robert Ioset", "Vicky M. Avery"], "doi"=>["https://dx.doi.org/10.1371/journal.pntd.0001896.g001"], "stats"=>{"downloads"=>0, "page_views"=>0, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/The_refined_substructures_used_for_SAR_mining_of_prioritised_compounds_/204791", "title"=>"The refined substructures used for SAR mining of prioritised compounds.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2012-11-29 01:19:51"}
  • {"files"=>["https://ndownloader.figshare.com/files/534471"], "description"=>"<p>The signal window for each of 248 plates containing test compounds in the primary screening campaign, expressed as a ratio of the negative to positive controls. Each dot represents the signal window calculated for a single plate. Control plates, one per 20 test compound plates, contained half a 384-well plate of 2 µM of the positive control compound, pentamidine. Negative assay controls, of 0.42% DMSO, were contained in column 24 of each assay plate containing test compounds, or 16 wells in total. The signal window was based on the average of column 24, divided by the average of the positive control taken from the control plate.</p>", "links"=>[], "tags"=>["chemistry", "Infectious diseases"], "article_id"=>204966, "categories"=>["Infectious Diseases", "Chemistry"], "users"=>["Melissa L. Sykes", "Jonathan B. Baell", "Marcel Kaiser", "Eric Chatelain", "Sarah R. Moawad", "Danny Ganame", "Jean-Robert Ioset", "Vicky M. Avery"], "doi"=>["https://dx.doi.org/10.1371/journal.pntd.0001896.g002"], "stats"=>{"downloads"=>0, "page_views"=>0, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/Signal_window_in_the_i_T_b_brucei_i_primary_screening_campaign_/204966", "title"=>"Signal window in the <i>T.b. brucei</i> primary screening campaign.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2012-11-29 01:22:46"}
  • {"files"=>["https://ndownloader.figshare.com/files/534541"], "description"=>"<p>The negative and positive control assay signals (fluorescence intensity, left Y-axis) taken from whole control plates (one per 20 test compound plates) in the primary screening (A) and retest (B) screening campaigns. Negative controls were averaged from wells containing 0.42% DMSO and positive controls were from wells containing 2 µM pentamidine. The bar plots show the Z'-factor (Z', right Y-axis) for each control plate, a measure of the reproducibility of the controls in the assay.</p>", "links"=>[], "tags"=>["reproducibility", "controls", "retest"], "article_id"=>205031, "categories"=>["Infectious Diseases", "Chemistry"], "users"=>["Melissa L. Sykes", "Jonathan B. Baell", "Marcel Kaiser", "Eric Chatelain", "Sarah R. Moawad", "Danny Ganame", "Jean-Robert Ioset", "Vicky M. Avery"], "doi"=>["https://dx.doi.org/10.1371/journal.pntd.0001896.g003"], "stats"=>{"downloads"=>0, "page_views"=>0, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/Signal_and_reproducibility_of_negative_and_positive_controls_in_the_i_T_b_brucei_i_primary_and_retest_assays_/205031", "title"=>"Signal and reproducibility of negative and positive controls in the <i>T.b. brucei</i> primary and retest assays.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2012-11-29 01:23:51"}
  • {"files"=>["https://ndownloader.figshare.com/files/534633"], "description"=>"<p>Dose-response curves for the reference compounds pentamidine, puromycin and diminazene against <i>T.b. brucei</i> in the primary screening campaign. Means and standard deviations of replicate IC<sub>50</sub> values were (A) pentamidine, 14.7±4.7 nM (B) puromycin, 61.86±6.8 nM and (C) diminazene, 65.4 nM±12.5 nM. Data is representative of 13 control plates each containing 3 replicates of the compounds in dose, with batches indicative of daily screens.</p>", "links"=>[], "tags"=>["chemistry", "Infectious diseases"], "article_id"=>205125, "categories"=>["Infectious Diseases", "Chemistry"], "users"=>["Melissa L. Sykes", "Jonathan B. Baell", "Marcel Kaiser", "Eric Chatelain", "Sarah R. Moawad", "Danny Ganame", "Jean-Robert Ioset", "Vicky M. Avery"], "doi"=>["https://dx.doi.org/10.1371/journal.pntd.0001896.g004"], "stats"=>{"downloads"=>0, "page_views"=>0, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/Reference_compound_activity_against_i_T_b_brucei_i_in_the_primary_screening_campaign_/205125", "title"=>"Reference compound activity against <i>T.b. brucei</i> in the primary screening campaign.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2012-11-29 01:25:25"}
  • {"files"=>["https://ndownloader.figshare.com/files/534735"], "description"=>"<p>Compound class and compound structures of the 6 priority hits identified from the <i>T.b.brucei</i> screening campaign, following screening against other protozoal species, medicinal chemistry analysis and consideration of optimal physiochemical properties.</p>", "links"=>[], "tags"=>["compounds"], "article_id"=>205223, "categories"=>["Infectious Diseases", "Chemistry"], "users"=>["Melissa L. Sykes", "Jonathan B. Baell", "Marcel Kaiser", "Eric Chatelain", "Sarah R. Moawad", "Danny Ganame", "Jean-Robert Ioset", "Vicky M. Avery"], "doi"=>["https://dx.doi.org/10.1371/journal.pntd.0001896.g005"], "stats"=>{"downloads"=>0, "page_views"=>0, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/Priority_hit_compounds_with_activity_against_i_T_b_brucei_i_and_i_T_b_rhodesiense_i_/205223", "title"=>"Priority hit compounds with activity against <i>T.b. brucei</i> and <i>T.b. rhodesiense</i>.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2012-11-29 01:27:03"}
  • {"files"=>["https://ndownloader.figshare.com/files/534890"], "description"=>"<p>Death of <i>T.b. brucei</i> cells in wells estimated by parasite counts at 24, 48 and 72 hours following addition of the minimum inhibitory concentration (MIC) of each compound. The positive control was puromycin.</p>", "links"=>[], "tags"=>["cidal", "compounds", "72"], "article_id"=>205375, "categories"=>["Infectious Diseases", "Chemistry"], "users"=>["Melissa L. Sykes", "Jonathan B. Baell", "Marcel Kaiser", "Eric Chatelain", "Sarah R. Moawad", "Danny Ganame", "Jean-Robert Ioset", "Vicky M. Avery"], "doi"=>["https://dx.doi.org/10.1371/journal.pntd.0001896.g006"], "stats"=>{"downloads"=>0, "page_views"=>0, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/Determination_of_the_cidal_activity_of_compounds_1_2_6_and_7_over_72_hours_/205375", "title"=>"Determination of the cidal activity of compounds 1, 2, 6 and 7 over 72 hours.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2012-11-29 01:29:35"}
  • {"files"=>["https://ndownloader.figshare.com/files/534953"], "description"=>"<p>Species names are abbreviated. T.B = <i>T.b. brucei</i>; T.R = <i>T.b rhodesiense</i>; L.D = <i>L. donovani</i>; P.F = <i>P. falciparum</i>; T.C = <i>T. cruzi</i>.</p><p>NA is not applicable as the IC<sub>50</sub> value could not be determined within the dose range.</p>(1)<p>Compound numbers refer to those outlined in <a href=\"http://www.plosntds.org/article/info:doi/10.1371/journal.pntd.0001896#pntd-0001896-g004\" target=\"_blank\">Figure 4</a>.</p>(2)<p> SI was calculated with relative IC<sub>50</sub> values of <i>T.b. brucei</i> and HEK293 cells. Value is described as “&gt;” if the compound exhibited less than 50% activity at the top dose screened in the HEK293 assay at 75.8 µM, therefore an IC<sub>50</sub> could not be estimated.</p>(3)<p>SI was calculated with relative IC<sub>50</sub> values of <i>T.b. rhodesiense</i>, <i>L. donovani</i>, <i>P. falciparum</i> and <i>T. cruzi</i> to L6 cells.</p><p>The standard deviation was calculated from two experiments with one replicate in each for the <i>T. cruzi</i>, <i>L. donovani</i> and <i>P. falciparum</i> assays and from three experiments containing two replicates each for the <i>T.b. brucei</i> assay.</p><p>Compound activity against <i>T. b. brucei</i> and a panel of human infective protozoal species, including the HAT species <i>T.b. rhodesiense</i> of compounds identified from the <i>T. b. brucei</i> screening campaign. These compounds had the most favourable overall biological and medicinal chemistry profiles.</p>", "links"=>[], "tags"=>["re-isolated", "compounds", "retest"], "article_id"=>205444, "categories"=>["Infectious Diseases", "Chemistry"], "users"=>["Melissa L. Sykes", "Jonathan B. Baell", "Marcel Kaiser", "Eric Chatelain", "Sarah R. Moawad", "Danny Ganame", "Jean-Robert Ioset", "Vicky M. Avery"], "doi"=>["https://dx.doi.org/10.1371/journal.pntd.0001896.t001"], "stats"=>{"downloads"=>0, "page_views"=>0, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/Activity_of_re_isolated_compounds_identified_from_the_i_T_b_brucei_i_primary_and_retest_campaigns_/205444", "title"=>"Activity of re-isolated compounds identified from the <i>T.b. brucei</i> primary and retest campaigns.", "pos_in_sequence"=>0, "defined_type"=>3, "published_date"=>"2012-11-29 01:30:44"}
  • {"files"=>["https://ndownloader.figshare.com/files/534988"], "description"=>"1<p>Compound numbers refer to those outlined in <a href=\"http://www.plosntds.org/article/info:doi/10.1371/journal.pntd.0001896#pntd-0001896-g005\" target=\"_blank\">Figure 5</a>.</p>", "links"=>[], "tags"=>["properties"], "article_id"=>205483, "categories"=>["Infectious Diseases", "Chemistry"], "users"=>["Melissa L. Sykes", "Jonathan B. Baell", "Marcel Kaiser", "Eric Chatelain", "Sarah R. Moawad", "Danny Ganame", "Jean-Robert Ioset", "Vicky M. Avery"], "doi"=>["https://dx.doi.org/10.1371/journal.pntd.0001896.t002"], "stats"=>{"downloads"=>0, "page_views"=>0, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/Physicochemical_properties_of_the_top_6_hit_compounds_/205483", "title"=>"Physicochemical properties of the top 6 hit compounds.", "pos_in_sequence"=>0, "defined_type"=>3, "published_date"=>"2012-11-29 01:31:23"}
  • {"files"=>["https://ndownloader.figshare.com/files/535024"], "description"=>"<p>The IC<sub>50</sub> values for each compound were determined at 29, 48 and 72 hours following the addition of compound by a Presto Blue-based assay, over 2 experiments. The IC<sub>50</sub> was also determined for the Alamar Blue-based HTS assay format. The positive control was puromycin and the reference compounds were puromycin and pentamidine.</p>1<p>Compound numbers refer to those outlined in <a href=\"http://www.plosntds.org/article/info:doi/10.1371/journal.pntd.0001896#pntd-0001896-g005\" target=\"_blank\">Figure 5</a>.</p>", "links"=>[], "tags"=>["compounds", "72"], "article_id"=>205517, "categories"=>["Infectious Diseases", "Chemistry"], "users"=>["Melissa L. Sykes", "Jonathan B. Baell", "Marcel Kaiser", "Eric Chatelain", "Sarah R. Moawad", "Danny Ganame", "Jean-Robert Ioset", "Vicky M. Avery"], "doi"=>["https://dx.doi.org/10.1371/journal.pntd.0001896.t003"], "stats"=>{"downloads"=>0, "page_views"=>0, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/Time_to_kill_estimated_by_the_IC_sub_50_sub_values_of_compounds_1_2_6_and_7_over_72_hours_/205517", "title"=>"Time to kill estimated by the IC<sub>50</sub> values of compounds 1, 2, 6 and 7 over 72 hours.", "pos_in_sequence"=>0, "defined_type"=>3, "published_date"=>"2012-11-29 01:31:57"}

PMC Usage Stats | Further Information

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Relative Metric

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