{"id":"https://openalex.org/W3202322982","doi":"https://doi.org/10.1016/j.dcmed.2021.09.003","title":"In silico prediction of phytoconstituents from Ehretia laevis targeting TNF-\u03b1 in arthritis","display_name":"In silico prediction of phytoconstituents from Ehretia laevis targeting TNF-\u03b1 in arthritis","publication_year":2021,"publication_date":"2021-10-01","ids":{"openalex":"https://openalex.org/W3202322982","doi":"https://doi.org/10.1016/j.dcmed.2021.09.003","mag":"3202322982"},"language":"en","primary_location":{"id":"doi:10.1016/j.dcmed.2021.09.003","doi":"https://doi.org/10.1016/j.dcmed.2021.09.003","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.dcmed.2021.09.003","pdf_url":null,"source":{"id":"https://openalex.org/S4210178905","display_name":"Digital Chinese Medicine","issn_l":"2589-3777","issn":["2589-3777","2096-479X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Digital Chinese Medicine","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1016/j.dcmed.2021.09.003","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5022371084","display_name":"Subhash R. Yende","orcid":"https://orcid.org/0000-0003-3886-531X","observed_orcids":["https://orcid.org/0000-0003-3886-531X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Subhash R. Yende","raw_affiliation_strings":["Department of Pharmacology, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081263645","display_name":"Sapan Shah","orcid":"https://orcid.org/0000-0002-8155-9361","observed_orcids":["https://orcid.org/0000-0002-8155-9361"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Sapan K. Shah","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Priyadarshini J. L. College of Pharmacy, Nagpur, Maharashtra 440016, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Priyadarshini J. L. College of Pharmacy, Nagpur, Maharashtra 440016, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101594984","display_name":"Sumit Arora","orcid":"https://orcid.org/0000-0001-9453-6057","observed_orcids":["https://orcid.org/0000-0001-9453-6057"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sumit K. Arora","raw_affiliation_strings":["Department of Pharmacognosy and Phytochemistry, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacognosy and Phytochemistry, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062787758","display_name":"Keshav S. Moharir","orcid":"https://orcid.org/0000-0003-3792-2896","observed_orcids":["https://orcid.org/0000-0003-3792-2896"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Keshav S. Moharir","raw_affiliation_strings":["Department of Pharmaceutics, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutics, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5021021092","display_name":"Govind K. Lohiya","orcid":"https://orcid.org/0000-0003-2286-3360","observed_orcids":["https://orcid.org/0000-0003-2286-3360"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Govind K. Lohiya","raw_affiliation_strings":["Department of Pharmaceutics, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutics, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5081263645"],"corresponding_institution_ids":[],"apc_list":{"value":980,"currency":"USD","value_usd":980},"apc_paid":{"value":980,"currency":"USD","value_usd":980},"fwci":0.7669,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.6520609,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":98},"biblio":{"volume":"4","issue":"3","first_page":"180","last_page":"190"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9458000063896179,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9458000063896179,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T13026","display_name":"Natural Compounds in Disease Treatment","score":0.03709999844431877,"subfield":{"id":"https://openalex.org/subfields/2707","display_name":"Complementary and alternative medicine"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T14521","display_name":"Medicinal Plant Research","score":0.0027000000700354576,"subfield":{"id":"https://openalex.org/subfields/1110","display_name":"Plant Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/ehretia-laevis","display_name":"Ehretia laevis","score":1.0},{"id":"https://openalex.org/keywords/phytochemical-constituents","display_name":"phytochemical constituents","score":0.9039999842643738},{"id":"https://openalex.org/keywords/tnf-alpha","display_name":"TNF-\u03b1","score":0.7570000290870667},{"id":"https://openalex.org/keywords/rheumatoid-arthritis","display_name":"rheumatoid arthritis","score":0.9890000224113464},{"id":"https://openalex.org/keywords/lupeol","display_name":"lupeol","score":0.9419999718666077},{"id":"https://openalex.org/keywords/alpha-amyrin","display_name":"\u03b1-amyrin","score":0.9789999723434448},{"id":"https://openalex.org/keywords/triterpenoids","display_name":"triterpenoids","score":0.7149999737739563},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.6970000267028809},{"id":"https://openalex.org/keywords/pharmacokinetics","display_name":"pharmacokinetics","score":0.621999979019165},{"id":"https://openalex.org/keywords/toxicity-assessment","display_name":"toxicity prediction","score":0.7670000195503235},{"id":"https://openalex.org/keywords/thalidomide","display_name":"thalidomide","score":0.7429999709129333},{"id":"https://openalex.org/keywords/traditional-medicine","display_name":"traditional medicine","score":0.5189999938011169}],"concepts":[{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.7218877673149109},{"id":"https://openalex.org/C2779782153","wikidata":"https://www.wikidata.org/wiki/Q409366","display_name":"Lupeol","level":2,"score":0.645723819732666},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.5952191352844238},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5854254364967346},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.5188818573951721},{"id":"https://openalex.org/C2777575956","wikidata":"https://www.wikidata.org/wiki/Q187255","display_name":"Rheumatoid arthritis","level":2,"score":0.5060920119285583},{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.490206778049469},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.470954030752182},{"id":"https://openalex.org/C17991360","wikidata":"https://www.wikidata.org/wiki/Q21173843","display_name":"Tumor necrosis factor alpha","level":2,"score":0.4647466540336609},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4593278765678406},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.36073094606399536},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.35469233989715576},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.33344683051109314},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.11898472905158997},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.dcmed.2021.09.003","doi":"https://doi.org/10.1016/j.dcmed.2021.09.003","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.dcmed.2021.09.003","pdf_url":null,"source":{"id":"https://openalex.org/S4210178905","display_name":"Digital Chinese Medicine","issn_l":"2589-3777","issn":["2589-3777","2096-479X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Digital Chinese Medicine","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:531cca508ff244cabd2a176ea4638e55","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/531cca508ff244cabd2a176ea4638e55","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Digital Chinese Medicine, Vol 4, Iss 3, Pp 180-190 (2021)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1016/j.dcmed.2021.09.003","doi":"https://doi.org/10.1016/j.dcmed.2021.09.003","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.dcmed.2021.09.003","pdf_url":null,"source":{"id":"https://openalex.org/S4210178905","display_name":"Digital Chinese Medicine","issn_l":"2589-3777","issn":["2589-3777","2096-479X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Digital Chinese Medicine","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.9074000120162964}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":58,"referenced_works":["https://openalex.org/W255996521","https://openalex.org/W1543387645","https://openalex.org/W1907107106","https://openalex.org/W1982662444","https://openalex.org/W1986527318","https://openalex.org/W2016300251","https://openalex.org/W2031092466","https://openalex.org/W2033621684","https://openalex.org/W2033781860","https://openalex.org/W2052030759","https://openalex.org/W2052474826","https://openalex.org/W2071225830","https://openalex.org/W2072633203","https://openalex.org/W2081912151","https://openalex.org/W2101840353","https://openalex.org/W2105668062","https://openalex.org/W2110826367","https://openalex.org/W2120702745","https://openalex.org/W2131847864","https://openalex.org/W2132629607","https://openalex.org/W2134967712","https://openalex.org/W2136879569","https://openalex.org/W2164171280","https://openalex.org/W2291926981","https://openalex.org/W2301790538","https://openalex.org/W2329609548","https://openalex.org/W2338269660","https://openalex.org/W2401583555","https://openalex.org/W2490168539","https://openalex.org/W2519293830","https://openalex.org/W2561062294","https://openalex.org/W2596405972","https://openalex.org/W2599070222","https://openalex.org/W2626873336","https://openalex.org/W2732672720","https://openalex.org/W2743580496","https://openalex.org/W2793729844","https://openalex.org/W2800399031","https://openalex.org/W2807039390","https://openalex.org/W2904480849","https://openalex.org/W2914262128","https://openalex.org/W2946303440","https://openalex.org/W2949504121","https://openalex.org/W2950979312","https://openalex.org/W2971538287","https://openalex.org/W2976634950","https://openalex.org/W3001096019","https://openalex.org/W3029308626","https://openalex.org/W3078950024","https://openalex.org/W3082210969","https://openalex.org/W3092984391","https://openalex.org/W3094957186","https://openalex.org/W3110023962","https://openalex.org/W3110855416","https://openalex.org/W3119703513","https://openalex.org/W3132077894","https://openalex.org/W3162443056","https://openalex.org/W4415764013"],"related_works":["https://openalex.org/W4312793334","https://openalex.org/W4399739224","https://openalex.org/W7140593821","https://openalex.org/W4408726415","https://openalex.org/W4211065660","https://openalex.org/W4382727819","https://openalex.org/W4319443265","https://openalex.org/W7162501082","https://openalex.org/W7146976144","https://openalex.org/W2607357550"],"abstract_inverted_index":{"Rheumatoid":[0],"arthritis":[1],"(RA)":[2],"is":[3],"an":[4],"autoimmune":[5],"disease":[6],"involving":[7],"the":[8,12,44,48,55,79,83,87,134,140,143,178],"synovial":[9],"lining":[10],"of":[11,27,47,58,70,82,142,154,168,181],"major":[13],"joints.":[14],"Current":[15],"therapies":[16],"have":[17],"noteworthy":[18],"side":[19],"effects.":[20],"Our":[21],"study":[22,69],"involved":[23],"in":[24,147],"silico":[25],"evaluation":[26],"Ehretia":[28],"laevis":[29,51,183],"(E.":[30],"laevis)":[31],"phytoconstituents":[32,52,169],"targeting":[33,170],"tumor":[34],"necrosis":[35],"factor-\u03b1":[36],"(TNF-\u03b1).":[37],"Molecular":[38],"docking":[39],"studies":[40],"performed":[41],"to":[42,119,139,162],"investigate":[43],"binding":[45,166],"pattern":[46],"plant":[49],"E.":[50,182],"along":[53],"with":[54,133],"crystal":[56],"structure":[57],"TNF-\u03b1":[59,117,171],"(PDB":[60],"ID:":[61],"2AZ5)":[62],"using":[63,95],"AutoDock":[64],"Vina":[65],"followed":[66],"by":[67],"a":[68],"interacting":[71],"amino":[72],"acid":[73],"residues":[74],"and":[75,90,97,108,151,184,191],"their":[76],"influence":[77],"on":[78,188],"inhibitory":[80],"potentials":[81],"active":[84,127],"constituents.":[85],"Further":[86],"pharmacokinetic":[88],"profile":[89],"toxicity":[91,152],"screening":[92],"carried":[93],"out":[94],"SwissADME":[96],"pkCSM.":[98],"The":[99,126,165],"docked":[100],"results":[101],"suggest":[102],"that":[103],"lupeol":[104],"(\u2212":[105,110,123],"9.4":[106,111],"kcal/mol)":[107,112],"\u03b1-amyrin":[109],"has":[113],"best":[114],"affinity":[115],"towards":[116],"compared":[118],"standard":[120],"drug":[121,189],"thalidomide":[122],"7.4":[124],"kcal/mol).":[125],"chemical":[128],"constituents":[129],"represents":[130],"better":[131],"interaction":[132],"conserved":[135],"catalytic":[136],"residues,":[137],"leading":[138],"inhibition/blockade":[141],"TNF-\u03b1-associated":[144],"signaling":[145],"pathway":[146],"RA.":[148],"Furthermore,":[149],"pharmacokinetics":[150],"parameters":[153],"these":[155],"phytochemicals":[156],"were":[157],"within":[158],"acceptable":[159],"limits":[160],"according":[161],"ADMET":[163],"studies.":[164],"potential":[167],"showed":[172],"promising":[173],"results.":[174],"Nonetheless,":[175],"it":[176],"encourages":[177],"traditional":[179],"use":[180],"provides":[185],"vital":[186],"information":[187],"development":[190],"clinical":[192],"treatment.":[193]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":4}],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2021-10-11T00:00:00"}
