{"id":"https://openalex.org/W7204133403","doi":"https://doi.org/10.15415/jptrm.2025.132007","title":"Integrated Pharmacophore-Guided Atom-Based 3D-QSAR, Molecular Docking, Virtual Screening, and ADMET Analysis for the Identification of Novel 1,3,4-Thiadiazole-Based Aldose Reductase Inhibitors","display_name":"Integrated Pharmacophore-Guided Atom-Based 3D-QSAR, Molecular Docking, Virtual Screening, and ADMET Analysis for the Identification of Novel 1,3,4-Thiadiazole-Based Aldose Reductase Inhibitors","publication_year":2026,"publication_date":"2026-08-13","ids":{"openalex":"https://openalex.org/W7204133403","doi":"https://doi.org/10.15415/jptrm.2025.132007"},"language":"en","primary_location":{"id":"doi:10.15415/jptrm.2025.132007","doi":"https://doi.org/10.15415/jptrm.2025.132007","is_oa":true,"landing_page_url":"https://doi.org/10.15415/jptrm.2025.132007","pdf_url":null,"source":{"id":"https://openalex.org/S4210200246","display_name":"Journal of Pharmaceutical Technology Research and Management","issn_l":"2321-2217","issn":["2321-2217","2321-2225"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/I74319210","host_organization_name":"Chitkara University","host_organization_lineage":["https://openalex.org/I74319210"],"host_organization_lineage_names":[],"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 Pharmaceutical Technology, Research and Management","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W7204133403"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://doi.org/10.15415/jptrm.2025.132007","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5148029145","display_name":"Priya Devi","orcid":"https://orcid.org/0009-0003-9576-0837","observed_orcids":["https://orcid.org/0009-0003-9576-0837"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Priya Devi","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University School of Pharmaceutical Sciences, Rayat Bahra Professional University,  Bohan, Nangal Shahidan, Hoshiarpur, PIN-146023, Punjab, India"],"raw_orcid":"https://orcid.org/0009-0003-9576-0837","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University School of Pharmaceutical Sciences, Rayat Bahra Professional University,  Bohan, Nangal Shahidan, Hoshiarpur, PIN-146023, Punjab, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148020249","display_name":"Debarshi Mondal","orcid":"https://orcid.org/0009-0006-6392-0009","observed_orcids":["https://orcid.org/0009-0006-6392-0009"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Debarshi Mondal","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, SWIFT School of Pharmacy, Ghaggar Sarai, Rajpura, Patiala, PIN-140401, Punjab, India"],"raw_orcid":"https://orcid.org/0009-0006-6392-0009","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, SWIFT School of Pharmacy, Ghaggar Sarai, Rajpura, Patiala, PIN-140401, Punjab, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148025910","display_name":"Shalini Sharma","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Shalini Sharma","raw_affiliation_strings":["Department of Pharmaceutics, SWIFT School of Pharmacy, Ghaggar Sarai, Rajpura, Patiala, PIN-140401, Punjab, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutics, SWIFT School of Pharmacy, Ghaggar Sarai, Rajpura, Patiala, PIN-140401, Punjab, India","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070521676","display_name":"Harmel Singh Chahal","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Harmel Singh Chahal","raw_affiliation_strings":["Department of Pharmacology, SWIFT School of Pharmacy, Ghaggar Sarai, Rajpura, Patiala, PIN-140401, Punjab, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, SWIFT School of Pharmacy, Ghaggar Sarai, Rajpura, Patiala, PIN-140401, Punjab, India","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"13","issue":"2","first_page":"108","last_page":"132"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.7432000041007996,"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":0.7432000041007996,"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/T12533","display_name":"Aldose Reductase and Taurine","score":0.2468000054359436,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12410","display_name":"Structural and Chemical Analysis of Organic and Inorganic Compounds","score":0.0013000000035390258,"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/aldose-reductase-inhibitors","display_name":"aldose reductase inhibitors","score":0.9629999995231628},{"id":"https://openalex.org/keywords/1-3-4-thiadiazole-derivatives","display_name":"1,3,4-thiadiazole derivatives","score":0.9959999918937683},{"id":"https://openalex.org/keywords/pharmacophore-modeling","display_name":"pharmacophore modeling","score":0.7789999842643738},{"id":"https://openalex.org/keywords/3d-qsar","display_name":"3D-QSAR","score":0.9020000100135803},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.8709999918937683},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.9330000281333923},{"id":"https://openalex.org/keywords/admet-prediction","display_name":"ADMET prediction","score":0.9929999709129333},{"id":"https://openalex.org/keywords/polyol-pathway","display_name":"polyol pathway","score":0.7409999966621399},{"id":"https://openalex.org/keywords/diabetes-complications","display_name":"diabetes complications","score":0.972000002861023},{"id":"https://openalex.org/keywords/structure-activity-relationship","display_name":"structure-activity relationship","score":0.8610000014305115},{"id":"https://openalex.org/keywords/epalrestat","display_name":"epalrestat","score":0.7850000262260437},{"id":"https://openalex.org/keywords/drug-likeness","display_name":"drug-likeness","score":0.8220000267028809},{"id":"https://openalex.org/keywords/oral-bioavailability","display_name":"oral bioavailability","score":0.6110000014305115},{"id":"https://openalex.org/keywords/lead-compound-design","display_name":"lead compound design","score":0.5049999952316284},{"id":"https://openalex.org/keywords/binding-interactions","display_name":"binding interactions","score":0.47099998593330383}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9545000195503235},{"id":"https://openalex.org/C2776439734","wikidata":"https://www.wikidata.org/wiki/Q414213","display_name":"Aldose reductase","level":3,"score":0.8424999713897705},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7886999845504761},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7039999961853027},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6389999985694885},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5763999819755554},{"id":"https://openalex.org/C2777374081","wikidata":"https://www.wikidata.org/wiki/Q4713968","display_name":"Aldose reductase inhibitor","level":4,"score":0.5271000266075134},{"id":"https://openalex.org/C2910800646","wikidata":"https://www.wikidata.org/wiki/Q414213","display_name":"Aldehyde Reductase","level":4,"score":0.47679999470710754},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4722999930381775},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.4706999957561493},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.40139999985694885},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.3959999978542328},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3946000039577484},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.38600000739097595},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.37389999628067017},{"id":"https://openalex.org/C2776614240","wikidata":"https://www.wikidata.org/wiki/Q1259458","display_name":"Sorbinil","level":5,"score":0.3718999922275543},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.32190001010894775},{"id":"https://openalex.org/C136502266","wikidata":"https://www.wikidata.org/wiki/Q7226667","display_name":"Polyol pathway","level":4,"score":0.3154999911785126},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3059999942779541},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.29280000925064087},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.29280000925064087},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.29170000553131104},{"id":"https://openalex.org/C112705442","wikidata":"https://www.wikidata.org/wiki/Q323936","display_name":"Pharmacokinetics","level":2,"score":0.28850001096725464},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.287200003862381},{"id":"https://openalex.org/C193042331","wikidata":"https://www.wikidata.org/wiki/Q1772003","display_name":"Structure\u2013activity relationship","level":3,"score":0.2741999924182892},{"id":"https://openalex.org/C3019038264","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug candidate","level":3,"score":0.26179999113082886},{"id":"https://openalex.org/C41847442","wikidata":"https://www.wikidata.org/wiki/Q916723","display_name":"Lipinski's rule of five","level":4,"score":0.2574000060558319}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.15415/jptrm.2025.132007","doi":"https://doi.org/10.15415/jptrm.2025.132007","is_oa":true,"landing_page_url":"https://doi.org/10.15415/jptrm.2025.132007","pdf_url":null,"source":{"id":"https://openalex.org/S4210200246","display_name":"Journal of Pharmaceutical Technology Research and Management","issn_l":"2321-2217","issn":["2321-2217","2321-2225"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/I74319210","host_organization_name":"Chitkara University","host_organization_lineage":["https://openalex.org/I74319210"],"host_organization_lineage_names":[],"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 Pharmaceutical Technology, Research and Management","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.15415/jptrm.2025.132007","doi":"https://doi.org/10.15415/jptrm.2025.132007","is_oa":true,"landing_page_url":"https://doi.org/10.15415/jptrm.2025.132007","pdf_url":null,"source":{"id":"https://openalex.org/S4210200246","display_name":"Journal of Pharmaceutical Technology Research and Management","issn_l":"2321-2217","issn":["2321-2217","2321-2225"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/I74319210","host_organization_name":"Chitkara University","host_organization_lineage":["https://openalex.org/I74319210"],"host_organization_lineage_names":[],"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 Pharmaceutical Technology, Research and Management","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.9476000070571899,"display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2596771904","https://openalex.org/W2094151247","https://openalex.org/W3044743708","https://openalex.org/W4410076931","https://openalex.org/W4416814844","https://openalex.org/W2093687647","https://openalex.org/W2255166890","https://openalex.org/W2380465650","https://openalex.org/W3048087052","https://openalex.org/W2037113499"],"abstract_inverted_index":{"Background:":[0],"Chronic":[1],"diabetic":[2,281],"complications":[3],"develop":[4],"through":[5],"the":[6,17,74,98,128,132,147,160,166,244,265],"important":[7,23],"role":[8],"of":[9,35,41,65],"aldose":[10,51,277],"reductase":[11,52,278],"(AR),":[12],"a":[13,103,253,269],"key":[14],"enzyme":[15],"in":[16],"polyol":[18],"pathway.":[19],"Clearly,":[20],"it":[21],"is":[22,243,268],"to":[24,45,145],"identify":[25],"potent":[26],"AR":[27,155],"inhibitors":[28,53,279],"with":[29,127,159,249],"better":[30],"PK":[31],"properties":[32],"for":[33,121,154,172,209,273,280],"treatment":[34],"diabetes-associated":[36],"complications.":[37,282],"Purpose:":[38],"The":[39,62,137,203,224,235,261],"purpose":[40],"this":[42],"study":[43],"was":[44,107,207],"discover":[46],"novel":[47],"1,3,4-thiadiazole":[48,68,267],"derivatives":[49,112],"as":[50],"using":[54],"an":[55],"integrated":[56,236],"computational":[57,237],"drug":[58],"discovery":[59],"approach.":[60],"Methods:":[61],"dataset":[63],"consisted":[64],"30":[66],"reported":[67],"derivatives,":[69],"which":[70,213],"were":[71,113,117,143,170],"analysed":[72],"by":[73],"pharmacophore":[75,100,139],"modelling,":[76],"atom-based":[77],"three-dimensional":[78],"quantitative":[79],"structure-activity":[80,85],"relationship":[81,86],"(3D-QSAR),":[82],"molecular":[83],"docking,":[84],"(SAR)":[87],"analysis,":[88],"R-group":[89],"enumeration,":[90],"virtual":[91],"screening":[92],"and":[93,109,124,140,162,192,221,230,257],"ADMET":[94,225,259],"prediction":[95],"methods.":[96],"Using":[97],"best":[99],"model":[101,106],"(AHHRR_1),":[102],"validated":[104],"3D-QSAR":[105,141],"developed,":[108],"1,419":[110],"new":[111,275],"designed.":[114],"These":[115],"compounds":[116,179],"then":[118],"further":[119],"optimised":[120,138],"binding":[122,198,251],"interactions":[123],"pharmacokinetic":[125],"parameters":[126],"top-ranked":[129],"ones,":[130],"including":[131],"designed":[133],"derivative":[134],"PD01.":[135],"Results:":[136],"models":[142],"able":[144],"recognise":[146],"crucial":[148],"structural":[149,271],"elements":[150],"that":[151,178,241,264],"are":[152],"essential":[153],"inhibition.":[156],"Activity":[157],"increased":[158],"hydrophobic":[161],"electron-withdrawing":[163],"groups,":[164],"while":[165],"bulky":[167],"polar":[168],"groups":[169],"responsible":[171],"decreased":[173],"activity.":[174],"Docking":[175],"studies":[176],"showed":[177,227],"04":[180],"(-10.178":[181],"kcal/mol),":[182,185,188,191,212],"01":[183],"(-10.081":[184],"02":[186],"(-10.050":[187],"10":[189],"(-9.977":[190],"11":[193],"(-9.672":[194],"kcal/mol)":[195],"exhibited":[196],"stronger":[197],"than":[199],"Epalrestat":[200],"(-8.182":[201],"kcal/mol).":[202],"highest":[204],"docking":[205],"score":[206],"obtained":[208],"PD01":[210,242],"(-10.605":[211],"had":[214],"strong":[215],"hydrogen-bond,":[216],"hydrophobic,":[217],"\u03c0-\u03c0":[218],"stacking,":[219],"\u03c0-cation":[220],"halogen-bond":[222],"interactions.":[223],"analysis":[226],"good":[228,231],"drug-likeness":[229],"oral":[232],"absorption.":[233],"Conclusion:":[234],"workflow":[238],"has":[239],"concluded":[240],"most":[245],"promising":[246,270],"lead":[247],"candidate":[248],"excellent":[250],"affinity,":[252],"favourable":[254],"interaction":[255],"pattern":[256],"desirable":[258],"properties.":[260],"results":[262],"suggest":[263],"scaffold":[266],"template":[272],"designing":[274],"generation":[276]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-08-25T00:00:00"}
