{"id":"https://openalex.org/W7225637144","doi":"https://doi.org/10.4314/bcse.v41i1.8","title":"Integrative DFT, docking, and ADMET evaluation of a promising Schiff base inhibitor (DMBI) for tuberculosis therapy","display_name":"Integrative DFT, docking, and ADMET evaluation of a promising Schiff base inhibitor (DMBI) for tuberculosis therapy","publication_year":2026,"publication_date":"2026-11-09","ids":{"openalex":"https://openalex.org/W7225637144","doi":"https://doi.org/10.4314/bcse.v41i1.8"},"language":"en","primary_location":{"id":"doi:10.4314/bcse.v41i1.8","doi":"https://doi.org/10.4314/bcse.v41i1.8","is_oa":true,"landing_page_url":"https://doi.org/10.4314/bcse.v41i1.8","pdf_url":null,"source":{"id":"https://openalex.org/S170147049","display_name":"Bulletin of the Chemical Society of Ethiopia","issn_l":"1011-3924","issn":["1011-3924","1726-801X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-scientific","cwts-core","doaj","dongbi-d","jpps-2","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310311046","host_organization_name":"Chemical Society of Ethiopia","host_organization_lineage":["https://openalex.org/P4310311046"],"host_organization_lineage_names":["Chemical Society of Ethiopia"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bulletin of the Chemical Society of Ethiopia","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://doi.org/10.4314/bcse.v41i1.8","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5024934496","display_name":"Efdal \u00c7imen","orcid":"https://orcid.org/0000-0003-2461-5870","observed_orcids":["https://orcid.org/0000-0003-2461-5870"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Efdal \u00c7imen","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5161346740","display_name":"G\u00fcl Kotan","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"G\u00fcl Kotan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069413686","display_name":"Kenan G\u00f6ren","orcid":"https://orcid.org/0000-0001-5068-1762","observed_orcids":["https://orcid.org/0000-0001-5068-1762"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kenan G\u00f6ren","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5022305859","display_name":"Veysel Tahiro\u011flu","orcid":"https://orcid.org/0000-0003-3516-5561","observed_orcids":["https://orcid.org/0000-0003-3516-5561"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Veysel Tahiro\u011flu","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"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":"41","issue":"1","first_page":"99","last_page":"118"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9185000061988831,"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":0.9185000061988831,"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/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.0284000001847744,"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"}},{"id":"https://openalex.org/T13160","display_name":"Synthesis and Biological Evaluation","score":0.007000000216066837,"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/schiff-base","display_name":"Schiff base","score":0.8259999752044678},{"id":"https://openalex.org/keywords/anti-tuberculosis-agents","display_name":"anti-tuberculosis agents","score":0.7509999871253967},{"id":"https://openalex.org/keywords/mycobacterium-tuberculosis","display_name":"Mycobacterium tuberculosis","score":0.9779999852180481},{"id":"https://openalex.org/keywords/drug-resistant-tuberculosis","display_name":"drug-resistant tuberculosis","score":0.746999979019165},{"id":"https://openalex.org/keywords/homo-lumo-analysis","display_name":"HOMO-LUMO analysis","score":0.8629999756813049},{"id":"https://openalex.org/keywords/nonlinear-optical-properties","display_name":"nonlinear optical properties","score":0.8949999809265137},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.8690000176429749},{"id":"https://openalex.org/keywords/enzyme-binding-affinity","display_name":"enzyme affinity","score":0.43700000643730164},{"id":"https://openalex.org/keywords/admet-analysis","display_name":"ADMET analysis","score":0.7649999856948853},{"id":"https://openalex.org/keywords/pharmacokinetics","display_name":"pharmacokinetics","score":0.7120000123977661},{"id":"https://openalex.org/keywords/lead-compounds","display_name":"lead compounds","score":0.3970000147819519}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.895799994468689},{"id":"https://openalex.org/C2777975735","wikidata":"https://www.wikidata.org/wiki/Q130971","display_name":"Mycobacterium tuberculosis","level":3,"score":0.60589998960495},{"id":"https://openalex.org/C2776428424","wikidata":"https://www.wikidata.org/wiki/Q2602701","display_name":"Schiff base","level":2,"score":0.588100016117096},{"id":"https://openalex.org/C105302883","wikidata":"https://www.wikidata.org/wiki/Q5477685","display_name":"Fragment molecular orbital","level":4,"score":0.5418999791145325},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.510200023651123},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.4925000071525574},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4878000020980835},{"id":"https://openalex.org/C2781069245","wikidata":"https://www.wikidata.org/wiki/Q12204","display_name":"Tuberculosis","level":2,"score":0.4690000116825104},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.43549999594688416},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4350000023841858},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.4106000065803528},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.38659998774528503},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.38440001010894775},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.37279999256134033},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3628000020980835},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.3578000068664551},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.3564000129699707},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.34369999170303345},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.335099995136261},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.3319999873638153},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.30640000104904175},{"id":"https://openalex.org/C2777107064","wikidata":"https://www.wikidata.org/wiki/Q1040214","display_name":"Extensively drug-resistant tuberculosis","level":4,"score":0.2921999990940094},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2906999886035919},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.2791000008583069},{"id":"https://openalex.org/C7214806","wikidata":"https://www.wikidata.org/wiki/Q2957735","display_name":"Mulliken population analysis","level":3,"score":0.2766999900341034}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.4314/bcse.v41i1.8","doi":"https://doi.org/10.4314/bcse.v41i1.8","is_oa":true,"landing_page_url":"https://doi.org/10.4314/bcse.v41i1.8","pdf_url":null,"source":{"id":"https://openalex.org/S170147049","display_name":"Bulletin of the Chemical Society of Ethiopia","issn_l":"1011-3924","issn":["1011-3924","1726-801X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-scientific","cwts-core","doaj","dongbi-d","jpps-2","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310311046","host_organization_name":"Chemical Society of Ethiopia","host_organization_lineage":["https://openalex.org/P4310311046"],"host_organization_lineage_names":["Chemical Society of Ethiopia"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bulletin of the Chemical Society of Ethiopia","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.4314/bcse.v41i1.8","doi":"https://doi.org/10.4314/bcse.v41i1.8","is_oa":true,"landing_page_url":"https://doi.org/10.4314/bcse.v41i1.8","pdf_url":null,"source":{"id":"https://openalex.org/S170147049","display_name":"Bulletin of the Chemical Society of Ethiopia","issn_l":"1011-3924","issn":["1011-3924","1726-801X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-scientific","cwts-core","doaj","dongbi-d","jpps-2","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310311046","host_organization_name":"Chemical Society of Ethiopia","host_organization_lineage":["https://openalex.org/P4310311046"],"host_organization_lineage_names":["Chemical Society of Ethiopia"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bulletin of the Chemical Society of Ethiopia","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.8048999905586243,"id":"https://metadata.un.org/sdg/3","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/W4411759756","https://openalex.org/W7213762585","https://openalex.org/W4405395894","https://openalex.org/W3016194372","https://openalex.org/W4405486067","https://openalex.org/W4220715170","https://openalex.org/W7164761431","https://openalex.org/W4407110470","https://openalex.org/W4381509881","https://openalex.org/W7211925930"],"abstract_inverted_index":{"Tuberculosis":[0],"continues":[1],"to":[2,10,151],"pose":[3],"a":[4,26,31,120,137],"serious":[5],"global":[6],"health":[7],"threat":[8],"due":[9],"the":[11,21,46,50,55,62,85],"increase":[12],"in":[13,78],"drug-resistant":[14],"Mycobacterium":[15],"tuberculosis":[16,35,96],"strains.":[17],"In":[18],"this":[19],"study,":[20],"activity":[22],"of":[23,34,41,57,108],"(Z)-3-(((E)-4-(dimethylamino)benzylidene)hydrazinylidene)indolin-2-one":[24],"(DMBI),":[25],"Schiff":[27,159],"base":[28],"derivative,":[29],"as":[30,136],"potential":[32,68,138],"inhibitor":[33],"was":[36,43],"investigated.":[37],"The":[38,129],"molecular":[39,66],"structure":[40],"DMBI":[42,118,133],"optimized":[44],"using":[45],"B3LYP/B3PW91":[47],"methods":[48],"and":[49,73,100,110,123,145],"6-311G(d,p)":[51],"basis":[52],"set":[53],"within":[54],"scope":[56],"density":[58],"functional":[59],"theory":[60],"(DFT);":[61],"HOMO-LUMO":[63],"energy":[64],"gap,":[65],"electrostatic":[67],"distribution,":[69],"Mulliken":[70],"atomic":[71],"charges,":[72],"intramolecular":[74],"interactions":[75,104],"were":[76],"analyzed":[77],"detail.":[79],"Preliminary":[80],"orbital":[81],"analyses":[82],"showed":[83],"that":[84,117,132],"molecule":[86],"exhibits":[87],"significant":[88],"nonlinear":[89],"optical":[90],"properties.":[91],"Molecular":[92,163],"docking":[93,164],"studies":[94,148],"with":[95,105],"enzymes":[97],"(PDB:":[98],"1SJ2":[99],"4P8N)":[101],"revealed":[102],"strong":[103],"binding":[106],"affinities":[107],"-9.7859":[109],"-8.1283":[111],"kcal/mol,":[112],"respectively.":[113],"ADMET":[114],"evaluations":[115],"indicate":[116],"has":[119],"suitable":[121],"pharmacokinetic":[122],"toxicological":[124],"profile":[125],"for":[126],"drug":[127],"development.":[128],"findings":[130],"suggest":[131],"may":[134],"serve":[135],"anti-tuberculosis":[139],"lead":[140],"compound;":[141],"however,":[142],"further":[143],"experimental":[144],"biological":[146],"validation":[147],"are":[149],"required":[150],"confirm":[152],"its":[153],"therapeutic":[154],"efficacy.":[155],"KEY":[156],"WORDS:":[157],"Tuberculosis,":[158],"base,":[160],"DFT,":[161],"HOMO-LUMO,":[162],"Bull.":[165],"Chem.":[166],"Soc.":[167],"Ethiop.":[168],"2027,":[169],"41(1),":[170],"99-118.":[171],"DOI:":[172],"https://dx.doi.org/10.4314/bcse.v41i1.8":[173]},"counts_by_year":[],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2026-11-10T00:00:00"}
