{"id":"https://openalex.org/W3014779949","doi":"https://doi.org/10.1080/07391102.2020.1751714","title":"In silico strategies for probing novel DPP-IV inhibitors as anti-diabetic agents","display_name":"In silico strategies for probing novel DPP-IV inhibitors as anti-diabetic agents","publication_year":2020,"publication_date":"2020-04-06","ids":{"openalex":"https://openalex.org/W3014779949","doi":"https://doi.org/10.1080/07391102.2020.1751714","mag":"3014779949","pmid":"https://pubmed.ncbi.nlm.nih.gov/32248758"},"language":"en","primary_location":{"id":"doi:10.1080/07391102.2020.1751714","doi":"https://doi.org/10.1080/07391102.2020.1751714","is_oa":false,"landing_page_url":"https://doi.org/10.1080/07391102.2020.1751714","pdf_url":null,"source":{"id":"https://openalex.org/S178711970","display_name":"Journal of Biomolecular Structure and Dynamics","issn_l":"0739-1102","issn":["0739-1102","1538-0254"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Biomolecular Structure and Dynamics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100725658","display_name":"Shweta Sharma","orcid":"https://orcid.org/0009-0008-7324-4328","observed_orcids":["https://orcid.org/0009-0008-7324-4328","https://orcid.org/0000-0001-7293-7749"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Shweta Sharma","raw_affiliation_strings":["Bioinformatics Infrastructure Facility, New Delhi, India","Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, New Delhi, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics Infrastructure Facility, New Delhi, India","institution_ids":[]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, New Delhi, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":null,"display_name":"Shubham Srivastav","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I76777374","display_name":"Central University of Rajasthan","ror":"https://ror.org/056y7zx62","country_code":"IN","type":"education","lineage":["https://openalex.org/I76777374"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Shubham Srivastav","raw_affiliation_strings":["Department of Pharmacy, Central University of Rajasthan, Ajmer, Rajasthan, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, Central University of Rajasthan, Ajmer, Rajasthan, India","institution_ids":["https://openalex.org/I76777374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102017797","display_name":"Garima Singh","orcid":"https://orcid.org/0000-0003-1365-7880","observed_orcids":["https://orcid.org/0000-0003-1365-7880"]},"institutions":[{"id":"https://openalex.org/I110166357","display_name":"University of Delhi","ror":"https://ror.org/04gzb2213","country_code":"IN","type":"education","lineage":["https://openalex.org/I110166357"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Garima Singh","raw_affiliation_strings":["Bioinformatics Infrastructure Facility, New Delhi, India","Department of Food Sciences, School of Interdisciplinary Sciences, New Delhi, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics Infrastructure Facility, New Delhi, India","institution_ids":[]},{"raw_affiliation_string":"Department of Food Sciences, School of Interdisciplinary Sciences, New Delhi, India","institution_ids":["https://openalex.org/I110166357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033171557","display_name":"Smrita Singh","orcid":"https://orcid.org/0000-0003-1107-8447","observed_orcids":["https://orcid.org/0000-0003-1107-8447"]},"institutions":[{"id":"https://openalex.org/I4210134808","display_name":"Ministry of Science and Technology","ror":"https://ror.org/03emtbt60","country_code":"IN","type":"government","lineage":["https://openalex.org/I2799351866","https://openalex.org/I4210134808"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Smrita Singh","raw_affiliation_strings":["Technology Board Department, Ministry of Science & Technology, New Delhi, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Technology Board Department, Ministry of Science & Technology, New Delhi, India","institution_ids":["https://openalex.org/I4210134808"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082120780","display_name":"Ruchi Malik","orcid":"https://orcid.org/0000-0002-4912-9441","observed_orcids":["https://orcid.org/0000-0002-4912-9441"]},"institutions":[{"id":"https://openalex.org/I76777374","display_name":"Central University of Rajasthan","ror":"https://ror.org/056y7zx62","country_code":"IN","type":"education","lineage":["https://openalex.org/I76777374"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Ruchi Malik","raw_affiliation_strings":["Department of Pharmacy, Central University of Rajasthan, Ajmer, Rajasthan, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, Central University of Rajasthan, Ajmer, Rajasthan, India","institution_ids":["https://openalex.org/I76777374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009796917","display_name":"Mohammad Mumtaz Alam","orcid":"https://orcid.org/0000-0001-6420-8757","observed_orcids":["https://orcid.org/0000-0001-6420-8757"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mohammad Mumtaz Alam","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, New Delhi, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, New Delhi, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073159575","display_name":"Mohammad Shaqiquzzaman","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mohammad Shaqiquzamman","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, New Delhi, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, New Delhi, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071106092","display_name":"Shakir Ali","orcid":"https://orcid.org/0000-0002-4002-1231","observed_orcids":["https://orcid.org/0000-0002-4002-1231"]},"institutions":[{"id":"https://openalex.org/I110166357","display_name":"University of Delhi","ror":"https://ror.org/04gzb2213","country_code":"IN","type":"education","lineage":["https://openalex.org/I110166357"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Shakir Ali","raw_affiliation_strings":["Bioinformatics Infrastructure Facility, New Delhi, India","Department of Biochemistry, School of Chemical and Biological Sciences, New Delhi, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics Infrastructure Facility, New Delhi, India","institution_ids":[]},{"raw_affiliation_string":"Department of Biochemistry, School of Chemical and Biological Sciences, New Delhi, India","institution_ids":["https://openalex.org/I110166357"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040093727","display_name":"Mymoona Akhter","orcid":"https://orcid.org/0000-0003-4380-3965","observed_orcids":["https://orcid.org/0000-0003-4380-3965"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Mymoona Akhter","raw_affiliation_strings":["Bioinformatics Infrastructure Facility, New Delhi, India","Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, New Delhi, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics Infrastructure Facility, New Delhi, India","institution_ids":[]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, School of Pharmaceutical Education and Research, New Delhi, India","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5040093727"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.5643,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.63043176,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":97},"biblio":{"volume":"39","issue":"6","first_page":"2118","last_page":"2132"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9955999851226807,"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":0.9955999851226807,"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/T11140","display_name":"Natural Antidiabetic Agents Studies","score":0.0015999999595806003,"subfield":{"id":"https://openalex.org/subfields/2712","display_name":"Endocrinology, Diabetes and Metabolism"},"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/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.0005000000237487257,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/dpp-4-inhibitors","display_name":"DPP-4 inhibitors","score":0.9990000128746033},{"id":"https://openalex.org/keywords/dipeptidyl-peptidase-4","display_name":"dipeptidyl peptidase IV","score":0.9309999942779541},{"id":"https://openalex.org/keywords/antidiabetic-drugs","display_name":"antidiabetic drugs","score":0.8709999918937683},{"id":"https://openalex.org/keywords/pharmacophore-based-virtual-screening","display_name":"pharmacophore-based virtual screening","score":0.7919999957084656},{"id":"https://openalex.org/keywords/structure-based-virtual-screening","display_name":"structure-based virtual screening","score":0.9860000014305115},{"id":"https://openalex.org/keywords/adme-profiling","display_name":"ADME profiling","score":0.9419999718666077},{"id":"https://openalex.org/keywords/consensus-docking","display_name":"consensus docking","score":0.8889999985694885},{"id":"https://openalex.org/keywords/mm-gbsa-binding-free-energy","display_name":"MM-GBSA binding free energy","score":0.8399999737739563},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.9430000185966492},{"id":"https://openalex.org/keywords/synthetic-accessibility","display_name":"synthetic accessibility","score":0.5299999713897705},{"id":"https://openalex.org/keywords/pains","display_name":"PAINS","score":0.8059999942779541},{"id":"https://openalex.org/keywords/ligand-selectivity","display_name":"ligand selectivity","score":0.5559999942779541}],"concepts":[{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.8573369979858398},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.8041269779205322},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.7880121469497681},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.732062578201294},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6145291328430176},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5858175158500671},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4998900890350342},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4299898147583008},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.37371957302093506},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.3666189908981323},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.34943604469299316},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.27746152877807617},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.2554078698158264},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17285174131393433},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.16634568572044373},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.16211184859275818},{"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":[{"descriptor_ui":"D007004","descriptor_name":"Hypoglycemic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054873","descriptor_name":"Dipeptidyl-Peptidase IV Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1080/07391102.2020.1751714","doi":"https://doi.org/10.1080/07391102.2020.1751714","is_oa":false,"landing_page_url":"https://doi.org/10.1080/07391102.2020.1751714","pdf_url":null,"source":{"id":"https://openalex.org/S178711970","display_name":"Journal of Biomolecular Structure and Dynamics","issn_l":"0739-1102","issn":["0739-1102","1538-0254"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Biomolecular Structure and Dynamics","raw_type":"journal-article"},{"id":"pmid:32248758","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32248758","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of biomolecular structure & dynamics","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.5683000087738037}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":22,"referenced_works":["https://openalex.org/W1978733464","https://openalex.org/W1993757939","https://openalex.org/W1999715990","https://openalex.org/W2037990790","https://openalex.org/W2043509228","https://openalex.org/W2045722951","https://openalex.org/W2047730645","https://openalex.org/W2052030759","https://openalex.org/W2069477789","https://openalex.org/W2096541451","https://openalex.org/W2100091027","https://openalex.org/W2107705485","https://openalex.org/W2114553615","https://openalex.org/W2116481184","https://openalex.org/W2160592148","https://openalex.org/W2335086903","https://openalex.org/W2544378170","https://openalex.org/W2804759115","https://openalex.org/W2884472531","https://openalex.org/W2912616188","https://openalex.org/W2989597643","https://openalex.org/W2995892404"],"related_works":["https://openalex.org/W6920592320","https://openalex.org/W2771590074","https://openalex.org/W2082062969","https://openalex.org/W3046367555","https://openalex.org/W7204692063","https://openalex.org/W3165398099","https://openalex.org/W4412453810","https://openalex.org/W4200170636","https://openalex.org/W4393398081","https://openalex.org/W2014174627"],"abstract_inverted_index":{"Identification":[0],"of":[1,27,63,92,127,172],"new":[2],"DPP-IV":[3,106,145,178],"inhibitors":[4],"by":[5,19,36,187],"integrating":[6],"validated":[7],"in":[8,32,105,147,149,152],"silico":[9],"approach":[10],"is":[11],"being":[12],"presented":[13],"herein.":[14],"Novel":[15],"hits":[16,44,66,95,99,129],"were":[17,45,72,123],"identified":[18,46,94],"combining":[20],"pharmacophore":[21],"and":[22,29,47,56,70,84,103,117,134,151],"structure":[23],"based":[24],"virtual":[25],"screening":[26,171],"ZINC":[28],"Knowledge":[30],"Base":[31],"house":[33],"database":[34],"followed":[35],"ADME":[37],"profiling,":[38],"consensus":[39],"docking":[40],"studies.":[41],"Six":[42],"potential":[43,168],"analysed":[48,73],"for":[49,74,136,169,177,184],"their":[50],"synthetic":[51],"accessibility":[52],"score,":[53],"novelty":[54],"analysis":[55],"pan":[57],"assay":[58],"interference":[59],"compounds":[60,173],"filtration.":[61],"Out":[62],"six,":[64],"three":[65],"viz.,":[67,114,130],"ZINC25060187,":[68],"ZINC53746227":[69],"KB-10":[71,131,142],"stability":[75,104],"studies":[76,91,154],"using":[77],"Molecular":[78,85],"Mechanics/Generalized":[79],"Born":[80],"Surface":[81],"Area":[82],"(MM/GBSA)":[83],"Dynamics":[86],"(MD)":[87],"simulation.":[88],"The":[89,140],"simulation":[90],"the":[93,128,162],"revealed":[96],"that":[97,164,179],"these":[98,165],"have":[100],"good":[101,144],"selectivity":[102],"binding":[107],"pocket.":[108],"Important":[109],"interactions":[110],"with":[111,155,174],"amino":[112],"acids":[113],"Tyr547,":[115],"Glu205":[116],"Glu206":[118],"similar":[119],"to":[120],"co-crystallized":[121],"ligand":[122],"also":[124],"observed.":[125],"One":[126],"was":[132],"synthesized":[133],"evaluated":[135],"its":[137],"biological":[138],"potential.":[139],"compound":[141],"showed":[143],"inhibition":[146],"both":[148],"vitro":[150],"vivo":[153],"IC50:":[156],"22.69":[157],"\u00b5M.":[158],"This":[159],"study":[160],"supports":[161],"fact":[163],"techniques":[166],"hold":[167],"efficient":[170],"unknown":[175],"affinity":[176],"could":[180],"serve":[181],"as":[182],"candidates":[183],"therapeutic":[185],"development.Communicated":[186],"Ramaswamy":[188],"H.":[189],"Sarma":[190]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":3},{"year":2020,"cited_by_count":2}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2020-04-10T00:00:00"}