{"id":"https://openalex.org/W4394787294","doi":"https://doi.org/10.34172/jhp.2024.49407","title":"Integrative computational approaches for designing novel alpha-glucosidase inhibitors based on curculigoside A derivatives: Virtual screening, molecular docking, and molecular dynamics","display_name":"Integrative computational approaches for designing novel alpha-glucosidase inhibitors based on curculigoside A derivatives: Virtual screening, molecular docking, and molecular dynamics","publication_year":2024,"publication_date":"2024-04-01","ids":{"openalex":"https://openalex.org/W4394787294","doi":"https://doi.org/10.34172/jhp.2024.49407"},"language":"en","primary_location":{"id":"doi:10.34172/jhp.2024.49407","doi":"https://doi.org/10.34172/jhp.2024.49407","is_oa":true,"landing_page_url":"https://doi.org/10.34172/jhp.2024.49407","pdf_url":"https://herbmedpharmacol.com/PDF/jhp-13-308.pdf","source":{"id":"https://openalex.org/S2736761253","display_name":"Journal of Herbmed Pharmacology","issn_l":"2345-5004","issn":["2345-5004"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310319029","host_organization_name":"Shahrekord University of Medical Sciences","host_organization_lineage":["https://openalex.org/P4310319029"],"host_organization_lineage_names":["Shahrekord University of Medical Sciences"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Herbmed Pharmacology","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://herbmedpharmacol.com/PDF/jhp-13-308.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038009995","display_name":"Aiyi Asnawi","orcid":"https://orcid.org/0000-0002-8179-0520","observed_orcids":["https://orcid.org/0000-0002-8179-0520"]},"institutions":[{"id":"https://openalex.org/I4405258196","display_name":"Universitas Bhakti Kencana","ror":"https://ror.org/00932a269","country_code":"ID","type":"education","lineage":["https://openalex.org/I4405258196"]}],"countries":["ID"],"is_corresponding":true,"raw_author_name":"Aiyi Asnawi","raw_affiliation_strings":["Faculty of Pharmacy, Universitas Bhakti Kencana, Jl. Soekarno-Hatta No. 754, Bandung 40617, Indonesia","of , , . - . , , of , , . - . , ,"],"raw_orcid":"https://orcid.org/0000-0002-8179-0520","affiliations":[{"raw_affiliation_string":"Faculty of Pharmacy, Universitas Bhakti Kencana, Jl. Soekarno-Hatta No. 754, Bandung 40617, Indonesia","institution_ids":["https://openalex.org/I4405258196"]},{"raw_affiliation_string":"of , , . - . , , of , , . - . , ,","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5095459550","display_name":"Shifa Mieldianisa","orcid":"https://orcid.org/0000-0003-0250-4643","observed_orcids":["https://orcid.org/0000-0003-0250-4643"]},"institutions":[{"id":"https://openalex.org/I4405258196","display_name":"Universitas Bhakti Kencana","ror":"https://ror.org/00932a269","country_code":"ID","type":"education","lineage":["https://openalex.org/I4405258196"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"Shifa Mieldianisa","raw_affiliation_strings":["Faculty of Pharmacy, Universitas Bhakti Kencana, Jl. Soekarno-Hatta No. 754, Bandung 40617, Indonesia","of , , . - . , , of , , . - . , ,"],"raw_orcid":"https://orcid.org/0000-0003-0250-4643","affiliations":[{"raw_affiliation_string":"Faculty of Pharmacy, Universitas Bhakti Kencana, Jl. Soekarno-Hatta No. 754, Bandung 40617, Indonesia","institution_ids":["https://openalex.org/I4405258196"]},{"raw_affiliation_string":"of , , . - . , , of , , . - . , ,","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013943357","display_name":"Widhya Aligita","orcid":"https://orcid.org/0000-0001-8338-4115","observed_orcids":["https://orcid.org/0000-0001-8338-4115"]},"institutions":[{"id":"https://openalex.org/I4405258196","display_name":"Universitas Bhakti Kencana","ror":"https://ror.org/00932a269","country_code":"ID","type":"education","lineage":["https://openalex.org/I4405258196"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"Widhya Aligita","raw_affiliation_strings":["Faculty of Pharmacy, Universitas Bhakti Kencana, Jl. Soekarno-Hatta No. 754, Bandung 40617, Indonesia","of , , . - . , , of , , . - . , ,"],"raw_orcid":"https://orcid.org/0000-0001-8338-4115","affiliations":[{"raw_affiliation_string":"Faculty of Pharmacy, Universitas Bhakti Kencana, Jl. Soekarno-Hatta No. 754, Bandung 40617, Indonesia","institution_ids":["https://openalex.org/I4405258196"]},{"raw_affiliation_string":"of , , . - . , , of , , . - . , ,","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068513866","display_name":"Anne Yuliantini","orcid":"https://orcid.org/0009-0000-3132-5412","observed_orcids":["https://orcid.org/0009-0000-3132-5412"]},"institutions":[{"id":"https://openalex.org/I4405258196","display_name":"Universitas Bhakti Kencana","ror":"https://ror.org/00932a269","country_code":"ID","type":"education","lineage":["https://openalex.org/I4405258196"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"Anne Yuliantini","raw_affiliation_strings":["Faculty of Pharmacy, Universitas Bhakti Kencana, Jl. Soekarno-Hatta No. 754, Bandung 40617, Indonesia","of , , . - . , , of , , . - . , ,"],"raw_orcid":"https://orcid.org/0009-0000-3132-5412","affiliations":[{"raw_affiliation_string":"Faculty of Pharmacy, Universitas Bhakti Kencana, Jl. Soekarno-Hatta No. 754, Bandung 40617, Indonesia","institution_ids":["https://openalex.org/I4405258196"]},{"raw_affiliation_string":"of , , . - . , , of , , . - . , ,","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5053182382","display_name":"Ellin Febrina","orcid":"https://orcid.org/0000-0003-3004-5069","observed_orcids":["https://orcid.org/0000-0003-3004-5069"]},"institutions":[{"id":"https://openalex.org/I91819753","display_name":"Padjadjaran University","ror":"https://ror.org/00xqf8t64","country_code":"ID","type":"education","lineage":["https://openalex.org/I91819753"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"Ellin Febrina","raw_affiliation_strings":["Faculty of Pharmacy, Universitas Padjadjaran, Jl. Raya Bandung-Sumedang km. 21, Jatinangor 45363, Indonesia","of , , . - . , , of , , . - . , ,"],"raw_orcid":"https://orcid.org/0000-0003-3004-5069","affiliations":[{"raw_affiliation_string":"Faculty of Pharmacy, Universitas Padjadjaran, Jl. Raya Bandung-Sumedang km. 21, Jatinangor 45363, Indonesia","institution_ids":["https://openalex.org/I91819753"]},{"raw_affiliation_string":"of , , . - . , , of , , . - . , ,","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5038009995"],"corresponding_institution_ids":["https://openalex.org/I4405258196"],"apc_list":{"value":40000000,"currency":"IRR","value_usd":200},"apc_paid":{"value":40000000,"currency":"IRR","value_usd":200},"fwci":0.944,"has_fulltext":true,"cited_by_count":7,"citation_normalized_percentile":{"value":0.7143763,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":98},"biblio":{"volume":"13","issue":"2","first_page":"308","last_page":"323"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9843999743461609,"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":0.9843999743461609,"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":0.010999999940395355,"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/T12257","display_name":"Bioactive natural compounds","score":0.000699999975040555,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/alpha-glucosidase-inhibitors","display_name":"alpha-glucosidase inhibitors","score":0.9990000128746033},{"id":"https://openalex.org/keywords/diabetes-mellitus","display_name":"diabetes mellitus","score":0.5720000267028809},{"id":"https://openalex.org/keywords/pharmacophore-model","display_name":"pharmacophore model","score":0.8569999933242798},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.953000009059906},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7799999713897705},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.8610000014305115}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9013012647628784},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8873037099838257},{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.8208081722259521},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7150840759277344},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6217981576919556},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5138075947761536},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.403190016746521},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3509477972984314},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.33796489238739014},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3278694152832031},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3129928708076477},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.1867818832397461},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.11574801802635193},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.10650202631950378},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.06822854280471802},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.34172/jhp.2024.49407","doi":"https://doi.org/10.34172/jhp.2024.49407","is_oa":true,"landing_page_url":"https://doi.org/10.34172/jhp.2024.49407","pdf_url":"https://herbmedpharmacol.com/PDF/jhp-13-308.pdf","source":{"id":"https://openalex.org/S2736761253","display_name":"Journal of Herbmed Pharmacology","issn_l":"2345-5004","issn":["2345-5004"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310319029","host_organization_name":"Shahrekord University of Medical Sciences","host_organization_lineage":["https://openalex.org/P4310319029"],"host_organization_lineage_names":["Shahrekord University of Medical Sciences"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Herbmed Pharmacology","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:2599fcc0aba14475aabbc9c6be307587","doi":null,"is_oa":false,"landing_page_url":"https://doaj.org/article/2599fcc0aba14475aabbc9c6be307587","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of HerbMed Pharmacology, Vol 13, Iss 2, Pp 308-323 (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.34172/jhp.2024.49407","doi":"https://doi.org/10.34172/jhp.2024.49407","is_oa":true,"landing_page_url":"https://doi.org/10.34172/jhp.2024.49407","pdf_url":"https://herbmedpharmacol.com/PDF/jhp-13-308.pdf","source":{"id":"https://openalex.org/S2736761253","display_name":"Journal of Herbmed Pharmacology","issn_l":"2345-5004","issn":["2345-5004"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310319029","host_organization_name":"Shahrekord University of Medical Sciences","host_organization_lineage":["https://openalex.org/P4310319029"],"host_organization_lineage_names":["Shahrekord University of Medical Sciences"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Herbmed Pharmacology","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.6240000128746033,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4394787294.pdf","grobid_xml":"https://content.openalex.org/works/W4394787294.grobid-xml"},"referenced_works_count":30,"referenced_works":["https://openalex.org/W2000864931","https://openalex.org/W2074514515","https://openalex.org/W2098530568","https://openalex.org/W2114563838","https://openalex.org/W2117505956","https://openalex.org/W2217770415","https://openalex.org/W2736294384","https://openalex.org/W2792142032","https://openalex.org/W2795486260","https://openalex.org/W2907450938","https://openalex.org/W2964406542","https://openalex.org/W2965068418","https://openalex.org/W2990307060","https://openalex.org/W3010635462","https://openalex.org/W3014594226","https://openalex.org/W3084579774","https://openalex.org/W3085113159","https://openalex.org/W3089717723","https://openalex.org/W3106826301","https://openalex.org/W3130441017","https://openalex.org/W3155348092","https://openalex.org/W3161810153","https://openalex.org/W4200161781","https://openalex.org/W4221099386","https://openalex.org/W4280608185","https://openalex.org/W4294718674","https://openalex.org/W4295419414","https://openalex.org/W4385514278","https://openalex.org/W4386484639","https://openalex.org/W4386799353"],"related_works":["https://openalex.org/W4402301687","https://openalex.org/W4391384370","https://openalex.org/W4414294887","https://openalex.org/W4408927566","https://openalex.org/W3161810153","https://openalex.org/W2078569751","https://openalex.org/W4406766638","https://openalex.org/W7143998312","https://openalex.org/W3085637395","https://openalex.org/W4308986112"],"abstract_inverted_index":{"Introduction:":[0],"Over":[1],"422":[2],"million":[3,11],"people":[4],"worldwide":[5],"suffer":[6],"from":[7,102,126],"diabetes,":[8],"causing":[9],"1.5":[10],"fatalities":[12],"annually.":[13],"The":[14,26,212],"existing":[15],"medications":[16],"have":[17],"shortcomings,":[18],"including":[19],"poor":[20],"glucose":[21],"control":[22],"and":[23,56,63,163,176,204],"adverse":[24],"effects.":[25],"present":[27],"study":[28],"aimed":[29],"to":[30,68,110],"create":[31],"possible":[32],"alpha-glucosidase":[33,218],"inhibitors":[34,160,219],"utilizing":[35,48],"a":[36,231],"curculigoside":[37,53,221],"A":[38,43,54,222],"derivative":[39],"ligand-based":[40],"model.":[41],"Methods:":[42],"pharmacophore":[44,78,97],"model":[45,83],"was":[46,89,116],"constructed":[47],"the":[49,70,82,85,95,103,119,139,155,167,174,195,209,225],"structure":[50],"information":[51],"of":[52,157,178,194,227],"derivatives":[55],"PharmaGist.":[57],"Subsequently,":[58,113,142],"virtual":[59,111],"screening,":[60],"molecular":[61,64,114,184],"docking,":[62],"dynamics":[65,177,185],"were":[66,80,108,147,187],"employed":[67],"simulate":[69],"hits.":[71],"Results:":[72],"From":[73],"six":[74],"training":[75],"sets,":[76],"eleven":[77],"models":[79],"developed;":[81],"with":[84,123,133,149],"highest":[86],"score":[87],"(18.0435)":[88],"chosen":[90],"for":[91,189],"further":[92],"analysis.":[93],"Using":[94],"verified":[96],"model,":[98],"270":[99],"547":[100],"chemicals":[101],"ZINC":[104],"natural":[105],"product":[106],"database":[107],"subjected":[109],"screening.":[112],"docking":[115,145],"performed":[117],"on":[118],"top":[120],"1000":[121],"hits":[122,132],"AutoDock":[124,150],"Wizard":[125],"PyRx.":[127],"This":[128],"analysis":[129],"unveiled":[130],"434":[131],"better":[134],"binding":[135,170],"energies":[136],"than":[137],"acarbose,":[138],"native":[140],"ligand.":[141],"second":[143],"optimal":[144],"configurations":[146],"evaluated":[148],"2.4;":[151],"this":[152],"process":[153],"yielded":[154],"discovery":[156],"three":[158,196],"prospective":[159],"(ZINC000150350051,":[161],"ZINC000008382292,":[162],"ZINC000085595291)":[164],"characterized":[165],"by":[166],"most":[168],"advantageous":[169],"energies.":[171],"To":[172],"evaluate":[173],"stability":[175,206],"these":[179],"ligand-receptor":[180],"complexes,":[181],"Gromacs":[182],"2022":[183],"simulations":[186],"executed":[188],"one":[190],"hundred":[191],"nanoseconds.":[192],"Out":[193],"hits,":[197],"ZINC000085595291":[198,228],"(Hit03)":[199,229],"exhibited":[200],"good":[201],"energy":[202],"components":[203],"interaction":[205],"constantly":[207],"during":[208],"simulation.":[210],"Conclusion:":[211],"integrated":[213],"computational":[214],"strategy":[215],"identified":[216],"promising":[217],"in":[220],"compounds,":[223],"highlighting":[224],"potential":[226,232],"as":[230],"diabetes":[233],"therapeutic":[234],"agent.":[235]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":5}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2024-04-14T00:00:00"}