Prospecting for Novel Plant-Derived Molecules of Rauvolfia serpentina as Inhibitors of Aldose Reductase, a Potent Drug Target for Diabetes and Its Complications
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{"title"=>"Prospecting for Novel Plant-Derived Molecules of Rauvolfia serpentina as Inhibitors of Aldose Reductase, a Potent Drug Target for Diabetes and Its Complications", "type"=>"journal", "authors"=>[{"first_name"=>"Shivalika", "last_name"=>"Pathania", "scopus_author_id"=>"56490777100"}, {"first_name"=>"Vinay", "last_name"=>"Randhawa", "scopus_author_id"=>"56300188600"}, {"first_name"=>"Ganesh", "last_name"=>"Bagler", "scopus_author_id"=>"6507511174"}], "year"=>2013, "source"=>"PLoS ONE", "identifiers"=>{"scopus"=>"2-s2.0-84876252310", "sgr"=>"84876252310", "issn"=>"19326203", "doi"=>"10.1371/journal.pone.0061327", "pmid"=>"23613832", "isbn"=>"1932-6203 (Electronic)\\r1932-6203 (Linking)", "pui"=>"368743270"}, "id"=>"a90cd569-c0e6-37ff-8f7b-5e1052ed8672", "abstract"=>"Aldose Reductase (AR) is implicated in the development of secondary complications of diabetes, providing an interesting target for therapeutic intervention. Extracts of Rauvolfia serpentina, a medicinal plant endemic to the Himalayan mountain range, have been known to be effective in alleviating diabetes and its complications. In this study, we aim to prospect for novel plant-derived inhibitors from R. serpentina and to understand structural basis of their interactions. An extensive library of R. serpentina molecules was compiled and computationally screened for inhibitory action against AR. The stability of complexes, with docked leads, was verified using molecular dynamics simulations. Two structurally distinct plant-derived leads were identified as inhibitors: indobine and indobinine. Further, using these two leads as templates, 16 more leads were identified through ligand-based screening of their structural analogs, from a small molecules database. Thus, we obtained plant-derived indole alkaloids, and their structural analogs, as potential AR inhibitors from a manually curated dataset of R. serpentina molecules. Indole alkaloids reported herein, as a novel structural class unreported hitherto, may provide better insights for designing potential AR inhibitors with improved efficacy and fewer side effects.", "link"=>"http://www.mendeley.com/research/prospecting-novel-plantderived-molecules-rauvolfia-serpentina-inhibitors-aldose-reductase-potent-dru", "reader_count"=>49, "reader_count_by_academic_status"=>{"Unspecified"=>1, "Librarian"=>1, "Researcher"=>3, "Student > Ph. D. Student"=>17, "Student > Postgraduate"=>3, "Student > Master"=>7, "Other"=>3, "Student > Bachelor"=>6, "Lecturer"=>1, "Professor"=>1, "Professor > Associate Professor"=>6}, "reader_count_by_user_role"=>{"Unspecified"=>1, "Librarian"=>1, "Researcher"=>3, "Student > Ph. D. Student"=>17, "Student > Postgraduate"=>3, "Student > Master"=>7, "Other"=>3, "Student > Bachelor"=>6, "Lecturer"=>1, "Professor"=>1, "Professor > Associate Professor"=>6}, "reader_count_by_subject_area"=>{"Engineering"=>6, "Unspecified"=>1, "Biochemistry, Genetics and Molecular Biology"=>4, "Agricultural and Biological Sciences"=>18, "Medicine and Dentistry"=>2, "Pharmacology, Toxicology and Pharmaceutical Science"=>1, "Chemistry"=>7, "Computer Science"=>8, "Immunology and Microbiology"=>1, "Economics, Econometrics and Finance"=>1}, "reader_count_by_subdiscipline"=>{"Engineering"=>{"Engineering"=>6}, "Medicine and Dentistry"=>{"Medicine and Dentistry"=>2}, "Chemistry"=>{"Chemistry"=>7}, "Immunology and Microbiology"=>{"Immunology and Microbiology"=>1}, "Economics, Econometrics and Finance"=>{"Economics, Econometrics and Finance"=>1}, "Agricultural and Biological Sciences"=>{"Agricultural and Biological Sciences"=>18}, "Computer Science"=>{"Computer Science"=>8}, "Biochemistry, Genetics and Molecular Biology"=>{"Biochemistry, Genetics and Molecular Biology"=>4}, "Unspecified"=>{"Unspecified"=>1}, "Pharmacology, Toxicology and Pharmaceutical Science"=>{"Pharmacology, Toxicology and Pharmaceutical Science"=>1}}, "reader_count_by_country"=>{"Ireland"=>1, "Portugal"=>1, "Spain"=>2, "India"=>2}, "group_count"=>3}

Scopus | Further Information

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Figshare

  • {"files"=>["https://ndownloader.figshare.com/files/1026999"], "description"=>"<p>(A) Three best PDMs, RASE0048 (red), RASE0049 (green), and RASE0143 (blue), docked in the binding site of AR, were visualized as cartoons displaying the catalytic center. 2D interaction plots of docked molecules into the binding site: (B) RASE0048, (C) RASE0049, and (D) RASE0143. Dotted green lines represent hydrogen bonds with constraints, while red spoked arcs represent residues making hydrophobic contacts with ligand. Red circles and ellipses indicate protein residues that are in equivalent 3D positions.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "inhibitory", "interactions"], "article_id"=>684480, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.g007", "stats"=>{"downloads"=>0, "page_views"=>17, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Details_of_inhibitory_interactions_made_by_best_PDMs_/684480", "title"=>"Details of inhibitory interactions made by best PDMs.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-04-17 01:14:40"}
  • {"files"=>["https://ndownloader.figshare.com/files/1027002"], "description"=>"<p>RMSD profiles of Cα backbone atoms with respect to the starting conformation, as a function of time: (A) Best PDMs and (B) Representative molecules from analogs of PDM leads.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "docked", "complexes"], "article_id"=>684483, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.g008", "stats"=>{"downloads"=>0, "page_views"=>4, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Stability_evaluation_of_docked_complexes_using_RMSD_/684483", "title"=>"Stability evaluation of docked complexes using RMSD.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-04-17 01:14:43"}
  • {"files"=>["https://ndownloader.figshare.com/files/1027004"], "description"=>"<p>Local conformational changes in structure as indicated by RMSF of individual residues: (A) Best PDMs and (B) A representative molecule from analogs of PDM leads.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "docked", "complexes"], "article_id"=>684485, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.g009", "stats"=>{"downloads"=>0, "page_views"=>4, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Stability_evaluation_of_docked_complexes_using_RMSF_/684485", "title"=>"Stability evaluation of docked complexes using RMSF.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-04-17 01:14:45"}
  • {"files"=>["https://ndownloader.figshare.com/files/1027007"], "description"=>"<p>Time series plot of number of intermolecular hydrogen bonds: (A) Best PDMs and (B) A representative molecule from analogs of PDM leads.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "docked", "complexes", "hydrogen", "bonding"], "article_id"=>684488, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.g010", "stats"=>{"downloads"=>0, "page_views"=>7, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Stability_evaluation_of_docked_complexes_using_hydrogen_bonding_pattern_/684488", "title"=>"Stability evaluation of docked complexes using hydrogen bonding pattern.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-04-17 01:14:48"}
  • {"files"=>["https://ndownloader.figshare.com/files/1027010"], "description"=>"<p>Comparison of conformations of lead complexes before (blue) and after (orange) MD simulations. PDM leads: (A) RASE0048 and (C) RASE0049; ZINC leads: (B) ZINC04286771 and (D) ZINC49016166. AR-lead complexes were superimposed based on the Cα backbone atoms in the average structure obtained, over the initial docked structure.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "pdm", "leads", "zinc", "md"], "article_id"=>684491, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.g011", "stats"=>{"downloads"=>1, "page_views"=>7, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Conformations_of_PDM_leads_and_ZINC_leads_before_and_after_MD_simulations_/684491", "title"=>"Conformations of PDM leads and ZINC leads, before and after MD simulations.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-04-17 01:14:51"}
  • {"files"=>["https://ndownloader.figshare.com/files/1027012"], "description"=>"<p>To assess the reliability of PDM leads and ZINC leads, ROC curve analysis was performed. For AR DUD actives, corresponding DUD decoys were used (stars; AUC: 0.74). For lead sets, decoys were obtained through DecoyFinder. The DUD actives and decoys were appended with lead sets and their corresponding DecoyFinder decoys, independently (circles and squares) as well as together (triangles). When appended with both the lead sets, AUC improved to 0.85; whereas it improved to 0.76 and 0.84, when appended with PDM leads and ZINC leads, independently.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology"], "article_id"=>684493, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.g012", "stats"=>{"downloads"=>4, "page_views"=>18, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_ROC_curve_analysis_for_lead_sets_/684493", "title"=>"ROC curve analysis for lead sets.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-04-17 01:14:53"}
  • {"files"=>["https://ndownloader.figshare.com/files/1027017"], "description"=>"<p>Dataset of plant-derived molecules of <i>Rauvolfia serpentina.</i></p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "plant-derived", "molecules"], "article_id"=>684498, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.t001", "stats"=>{"downloads"=>10, "page_views"=>32, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Dataset_of_plant_derived_molecules_of_Rauvolfia_serpentina_/684498", "title"=>"Dataset of plant-derived molecules of <i>Rauvolfia serpentina.</i>", "pos_in_sequence"=>0, "defined_type"=>3, "published_date"=>"2013-04-17 01:14:58"}
  • {"files"=>["https://ndownloader.figshare.com/files/1027018"], "description"=>"<p>Details of binding affinity and hydrogen bond interactions for three ‘leads’ obtained from <i>R. serpentina</i> PDMs.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "binding", "affinity", "hydrogen", "interactions"], "article_id"=>684499, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.t002", "stats"=>{"downloads"=>1, "page_views"=>5, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Details_of_binding_affinity_and_hydrogen_bond_interactions_for_three_leads_obtained_from_R_serpentina_PDMs_/684499", "title"=>"Details of binding affinity and hydrogen bond interactions for three ‘leads’ obtained from <i>R. serpentina</i> PDMs.", "pos_in_sequence"=>0, "defined_type"=>3, "published_date"=>"2013-04-17 01:14:59"}
  • {"files"=>["https://ndownloader.figshare.com/files/1027019", "https://ndownloader.figshare.com/files/1027020", "https://ndownloader.figshare.com/files/1027026", "https://ndownloader.figshare.com/files/1027030", "https://ndownloader.figshare.com/files/1027031", "https://ndownloader.figshare.com/files/1027033", "https://ndownloader.figshare.com/files/1027035", "https://ndownloader.figshare.com/files/1027036", "https://ndownloader.figshare.com/files/1027038"], "description"=>"<div><p>Aldose Reductase (AR) is implicated in the development of secondary complications of diabetes, providing an interesting target for therapeutic intervention. Extracts of <i>Rauvolfia serpentina</i>, a medicinal plant endemic to the Himalayan mountain range, have been known to be effective in alleviating diabetes and its complications. In this study, we aim to prospect for novel plant-derived inhibitors from <i>R. serpentina</i> and to understand structural basis of their interactions. An extensive library of <i>R. serpentina</i> molecules was compiled and computationally screened for inhibitory action against AR. The stability of complexes, with docked leads, was verified using molecular dynamics simulations. Two structurally distinct plant-derived leads were identified as inhibitors: indobine and indobinine. Further, using these two leads as templates, 16 more leads were identified through ligand-based screening of their structural analogs, from a small molecules database. Thus, we obtained plant-derived indole alkaloids, and their structural analogs, as potential AR inhibitors from a manually curated dataset of <i>R. serpentina</i> molecules. Indole alkaloids reported herein, as a novel structural class unreported hitherto, may provide better insights for designing potential AR inhibitors with improved efficacy and fewer side effects.</p></div>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "prospecting", "plant-derived", "molecules", "inhibitors", "aldose", "potent", "complications"], "article_id"=>684500, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>["https://dx.doi.org/10.1371/journal.pone.0061327.s001", "https://dx.doi.org/10.1371/journal.pone.0061327.s002", "https://dx.doi.org/10.1371/journal.pone.0061327.s003", "https://dx.doi.org/10.1371/journal.pone.0061327.s004", "https://dx.doi.org/10.1371/journal.pone.0061327.s005", "https://dx.doi.org/10.1371/journal.pone.0061327.s006", "https://dx.doi.org/10.1371/journal.pone.0061327.s007", "https://dx.doi.org/10.1371/journal.pone.0061327.s008", "https://dx.doi.org/10.1371/journal.pone.0061327.s009"], "stats"=>{"downloads"=>27, "page_views"=>16, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/Prospecting_for_Novel_Plant_Derived_Molecules_of_Rauvolfia_serpentina_as_Inhibitors_of_Aldose_Reductase_a_Potent_Drug_Target_for_Diabetes_and_Its_Complications/684500", "title"=>"Prospecting for Novel Plant-Derived Molecules of <i>Rauvolfia serpentina</i> as Inhibitors of Aldose Reductase, a Potent Drug Target for Diabetes and Its Complications", "pos_in_sequence"=>0, "defined_type"=>4, "published_date"=>"2013-04-17 01:15:00"}
  • {"files"=>["https://ndownloader.figshare.com/files/1026991"], "description"=>"<p>Under normal conditions, glucose is metabolized to release carbon dioxide along with energy. Under hyperglycemic conditions, AR converts glucose to sorbitol, utilizing cofactor NADPH and consequently reduces glutathione level. Further, sorbitol is converted to fructose by NAD<sup>+</sup> -dependent sorbitol dehydrogenase, leading to production of reactive oxygen species. Intracellular accumulation of sorbitol creates a loss of osmotic integrity and cellular damage, while depletion of NADPH and NAD<sup>+</sup> cofactors compromises body’s antioxidant defence systems. In addition, high blood levels of fructose may account for increased glycation. These changes result in osmotic and oxidative stresses, ultimately leading to various micro-vascular complications in a number of tissues. Polyol pathway, thus, is involved in various biochemical changes that are relevant to diabetes-induced vascular dysfunction. AR controls the rate-limiting step of polyol pathway, and inhibition of AR provides a possible strategy to prevent complications of chronic diabetes.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "aldose", "reductase", "hyperglycemia-induced", "oxidative"], "article_id"=>684472, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.g001", "stats"=>{"downloads"=>0, "page_views"=>5, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_The_key_role_of_Aldose_Reductase_in_hyperglycemia_induced_oxidative_stress_/684472", "title"=>"The key role of Aldose Reductase in hyperglycemia-induced oxidative stress.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-04-17 01:14:32"}
  • {"files"=>["https://ndownloader.figshare.com/files/1026993"], "description"=>"<p><i>R. serpentina</i> extracts are reported to be effective against diabetes and its complications. AR controls the rate-limiting step of polyol pathway, and its inhibition is known to prevent complications of diabetes. Founded in these empirical facts, we propose a hypothesis connecting effectiveness of molecular constituents of plant extracts to a regulatory mechanism central to the disorder. Towards our aim of prospecting for novel ARIs, we compiled a structured library of <i>R. serpentina</i> PDMs, and screened them to obtain ‘best PDMs’ (3). The best PDMs were refined to obtain two ‘PDM leads’ on the basis of their structural stability. Further, 16 more ‘ZINC leads’ were identified by screening structural analogs of these plant-derived leads, and representative analogs were assessed for their structural stability. This prospection study presents a repertoire of plant-derived indole alkaloids, and their analogs, as potential AR inhibitors.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "implemented", "prospecting", "aris"], "article_id"=>684474, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.g002", "stats"=>{"downloads"=>1, "page_views"=>16, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Strategy_implemented_towards_prospecting_for_novel_ARIs_from_R_serpentina_/684474", "title"=>"Strategy implemented towards prospecting for novel ARIs from <i>R. serpentina</i>.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-04-17 01:14:34"}
  • {"files"=>["https://ndownloader.figshare.com/files/1026994"], "description"=>"<p>Number of PDM entries reflecting the abundance of PDMs from different plant parts: stem, leaves, roots, bark, culture, and unspecified. The PDM entry was classified as ‘Unspecified’, when no specific plant part, from which it was extracted, was reported. The plant part class ‘Culture’ includes following sub-categories: hairy root culture, root culture, hybrid cell culture, cell culture, and cell suspension culture.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "entries", "plant-derived", "molecules"], "article_id"=>684475, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.g003", "stats"=>{"downloads"=>1, "page_views"=>10, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Abundance_of_entries_for_R_serpentina_plant_derived_molecules_from_different_plant_parts_/684475", "title"=>"Abundance of entries for <i>R. serpentina</i> plant-derived molecules from different plant parts.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-04-17 01:14:35"}
  • {"files"=>["https://ndownloader.figshare.com/files/1026995"], "description"=>"<p>Number of PDMs obtained for different structural classes of phytochemicals.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "plant-derived"], "article_id"=>684476, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.g004", "stats"=>{"downloads"=>2, "page_views"=>33, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Phytochemical_composition_of_R_serpentina_plant_derived_molecules_/684476", "title"=>"Phytochemical composition of <i>R. serpentina</i> plant-derived molecules.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-04-17 01:14:36"}
  • {"files"=>["https://ndownloader.figshare.com/files/1026997"], "description"=>"<p>(A) ROC curve against AR DUD dataset. ROC statistics shows the success of docking protocol implemented in discriminating actives from decoys. AUC of 0.74 was obtained on the basis of binding affinity scores and interactions with critical residues. ROC curve depicts the true positive rate (sensitivity) versus false positive rate (1-specificity). The graph was rendered using ROCR package. (B) Comparison of experimental and computationally predicted docked conformations of the ligand. Overlay of the experimental (orange) and predicted docked conformation (gray) of IDD594 ligand in the binding site of the receptor (AR; PDB ID: 1US0) with RMSD of 0.094 Å. The figure was rendered using PyMol software.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "docking"], "article_id"=>684478, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.g005", "stats"=>{"downloads"=>4, "page_views"=>17, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Validation_of_the_docking_protocol_/684478", "title"=>"Validation of the docking protocol.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-04-17 01:14:38"}
  • {"files"=>["https://ndownloader.figshare.com/files/1026998"], "description"=>"<p>2D structures of 3 best PDMs of <i>R. serpentina</i> identified on the basis of binding affinity and interactions with critical residues: (A) RASE0048, (B) RASE0049, and (C) RASE0143.</p>", "links"=>[], "tags"=>["Biochemistry", "Biochemistry simulations", "biotechnology", "drug discovery", "Small molecules", "Computational biology", "Biochemical simulations", "computational chemistry", "phytochemistry", "phytochemicals", "Phytopharmacology", "Anatomy and physiology", "Endocrine system", "Diabetic endocrinology", "Drugs and devices", "Ethnopharmacology", "pdms", "molecular"], "article_id"=>684479, "categories"=>["Medicine", "Chemistry", "Biological Sciences"], "users"=>["Shivalika Pathania", "Vinay Randhawa", "Ganesh Bagler"], "doi"=>"https://dx.doi.org/10.1371/journal.pone.0061327.g006", "stats"=>{"downloads"=>1, "page_views"=>7, "likes"=>0}, "figshare_url"=>"https://figshare.com/articles/_Three_best_PDMs_identified_using_molecular_docking_/684479", "title"=>"Three best PDMs identified using molecular docking.", "pos_in_sequence"=>0, "defined_type"=>1, "published_date"=>"2013-04-17 01:14:39"}

PMC Usage Stats | Further Information

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Relative Metric

{"start_date"=>"2013-01-01T00:00:00Z", "end_date"=>"2013-12-31T00:00:00Z", "subject_areas"=>[{"subject_area"=>"/Medicine and health sciences", "average_usage"=>[264, 460, 584, 692, 794, 887, 978, 1067, 1154, 1241, 1328, 1408, 1474]}, {"subject_area"=>"/Medicine and health sciences/Metabolic disorders", "average_usage"=>[254, 466, 587, 690, 790, 885, 983, 1063, 1139, 1216, 1297, 1373, 1442]}, {"subject_area"=>"/Physical sciences/Physics", "average_usage"=>[254, 421, 527, 626, 720, 813, 900, 983, 1063, 1136, 1210, 1283, 1342]}]}
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