{"id":"https://openalex.org/W7224336293","doi":"https://doi.org/10.1080/00268976.2026.2745991","title":"Electronic structure, topological characteristics and EGFR recognition of a novel imidazole derivative: an integrated DFT, molecular docking, dynamics and ADMET study","display_name":"Electronic structure, topological characteristics and EGFR recognition of a novel imidazole derivative: an integrated DFT, molecular docking, dynamics and ADMET study","publication_year":2026,"publication_date":"2026-10-29","ids":{"openalex":"https://openalex.org/W7224336293","doi":"https://doi.org/10.1080/00268976.2026.2745991"},"language":"en","primary_location":{"id":"doi:10.1080/00268976.2026.2745991","doi":"https://doi.org/10.1080/00268976.2026.2745991","is_oa":false,"landing_page_url":"https://doi.org/10.1080/00268976.2026.2745991","pdf_url":null,"source":{"id":"https://openalex.org/S204809294","display_name":"Molecular Physics","issn_l":"0026-8976","issn":["0026-8976","1362-3028"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-3"],"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":"Molecular Physics","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"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/A5037709401","display_name":"D. Rajaraman","orcid":"https://orcid.org/0000-0002-9862-5900","observed_orcids":["https://orcid.org/0000-0002-9862-5900"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"D. Rajaraman","raw_affiliation_strings":["St. Peter's Engineering College (Autonomous)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"St. Peter's Engineering College (Autonomous)","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5093569279","display_name":"S. Sonadevi","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"S. Sonadevi","raw_affiliation_strings":["St. Peter's Engineering College (Autonomous)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"St. Peter's Engineering College (Autonomous)","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056368582","display_name":"Deepak K. S. Ambast","orcid":"https://orcid.org/0000-0002-3469-3963","observed_orcids":["https://orcid.org/0000-0002-3469-3963"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Deepak K S Ambast","raw_affiliation_strings":["K.K. University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"K.K. University","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111962422","display_name":"Mopur Vijaya Bhaskar Reddy","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mopur Vijaya Bhaskar Reddy","raw_affiliation_strings":["Department of Science and Humanities, MLR Institute of Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Science and Humanities, MLR Institute of Technology","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023135984","display_name":"A. Dhandapani","orcid":"https://orcid.org/0000-0001-9395-7570","observed_orcids":["https://orcid.org/0000-0001-9395-7570"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"A. Dhandapani","raw_affiliation_strings":["C. K. College of Engineering and Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"C. K. College of Engineering and Technology","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013640220","display_name":"Karuppiah Nagaraj","orcid":"https://orcid.org/0000-0002-8927-6796","observed_orcids":["https://orcid.org/0000-0002-8927-6796"]},"institutions":[{"id":"https://openalex.org/I85461943","display_name":"Saveetha University","ror":"https://ror.org/0034me914","country_code":"IN","type":"education","lineage":["https://openalex.org/I85461943"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Karuppiah Nagaraj","raw_affiliation_strings":["Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences (SIMATS)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences (SIMATS)","institution_ids":["https://openalex.org/I85461943"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5133976048","display_name":"K. Gopichand","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"K. Gopichand","raw_affiliation_strings":["St. Peter's Engineering College (Autonomous)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"St. Peter's Engineering College (Autonomous)","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5037709401"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.85578782,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9682999849319458,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9682999849319458,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.012000000104308128,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.004900000058114529,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/imidazole-derivatives","display_name":"imidazole derivatives","score":0.859000027179718},{"id":"https://openalex.org/keywords/egfr","display_name":"EGFR","score":0.6949999928474426},{"id":"https://openalex.org/keywords/epidermal-growth-factor-receptor","display_name":"epidermal growth factor receptor","score":0.8849999904632568},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.5609999895095825},{"id":"https://openalex.org/keywords/binding-free-energy","display_name":"binding free energy","score":0.7839999794960022},{"id":"https://openalex.org/keywords/mm-pbsa","display_name":"MM-PBSA","score":0.8119999766349792},{"id":"https://openalex.org/keywords/mm-gbsa","display_name":"MM-GBSA","score":0.972000002861023},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.6359999775886536},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.8349999785423279},{"id":"https://openalex.org/keywords/topological-analysis","display_name":"topological analysis","score":0.7039999961853027},{"id":"https://openalex.org/keywords/donor-acceptor-interactions","display_name":"donor-acceptor interactions","score":0.8240000009536743},{"id":"https://openalex.org/keywords/admet-prediction","display_name":"ADMET prediction","score":0.765999972820282},{"id":"https://openalex.org/keywords/gefitinib","display_name":"gefitinib","score":0.8569999933242798},{"id":"https://openalex.org/keywords/erlotinib","display_name":"erlotinib","score":0.9929999709129333},{"id":"https://openalex.org/keywords/herg-inhibition","display_name":"hERG inhibition","score":0.7089999914169312},{"id":"https://openalex.org/keywords/hepatotoxicity","display_name":"hepatotoxicity","score":0.6320000290870667},{"id":"https://openalex.org/keywords/drug-likeness","display_name":"drug-likeness","score":0.5669999718666077}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7904000282287598},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7242000102996826},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.5903000235557556},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.5443000197410583},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.43299999833106995},{"id":"https://openalex.org/C2780874372","wikidata":"https://www.wikidata.org/wiki/Q328692","display_name":"Imidazole","level":2,"score":0.40070000290870667},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3993000090122223},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.3977000117301941},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.3871000111103058},{"id":"https://openalex.org/C179303850","wikidata":"https://www.wikidata.org/wiki/Q4300362","display_name":"Molecular recognition","level":3,"score":0.3750999867916107},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.3700000047683716},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.3686999976634979},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.358599990606308},{"id":"https://openalex.org/C2780580887","wikidata":"https://www.wikidata.org/wiki/Q417824","display_name":"Gefitinib","level":4,"score":0.3569999933242798},{"id":"https://openalex.org/C2777735830","wikidata":"https://www.wikidata.org/wiki/Q6507061","display_name":"Molecular binding","level":3,"score":0.3562000095844269},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3361000120639801},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3093000054359436},{"id":"https://openalex.org/C32123652","wikidata":"https://www.wikidata.org/wiki/Q2451605","display_name":"Molecular switch","level":3,"score":0.2978000044822693},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.28369998931884766},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.2775999903678894},{"id":"https://openalex.org/C150708132","wikidata":"https://www.wikidata.org/wiki/Q744771","display_name":"Charge density","level":2,"score":0.27090001106262207},{"id":"https://openalex.org/C2779362680","wikidata":"https://www.wikidata.org/wiki/Q905000","display_name":"hERG","level":3,"score":0.27059999108314514},{"id":"https://openalex.org/C2779438470","wikidata":"https://www.wikidata.org/wiki/Q424401","display_name":"Epidermal growth factor receptor","level":3,"score":0.26840001344680786},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.25920000672340393},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.25850000977516174},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.25459998846054077}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1080/00268976.2026.2745991","doi":"https://doi.org/10.1080/00268976.2026.2745991","is_oa":false,"landing_page_url":"https://doi.org/10.1080/00268976.2026.2745991","pdf_url":null,"source":{"id":"https://openalex.org/S204809294","display_name":"Molecular Physics","issn_l":"0026-8976","issn":["0026-8976","1362-3028"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-3"],"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":"Molecular Physics","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.8371999859809875}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":77,"referenced_works":["https://openalex.org/W632946064","https://openalex.org/W1509345248","https://openalex.org/W1983052405","https://openalex.org/W1992851712","https://openalex.org/W2006388642","https://openalex.org/W2007253911","https://openalex.org/W2014858249","https://openalex.org/W2023717249","https://openalex.org/W2051576706","https://openalex.org/W2053663403","https://openalex.org/W2077646262","https://openalex.org/W2080085407","https://openalex.org/W2085966856","https://openalex.org/W2128307445","https://openalex.org/W2185564569","https://openalex.org/W2220807183","https://openalex.org/W2332230046","https://openalex.org/W2512879381","https://openalex.org/W2555085202","https://openalex.org/W2561003940","https://openalex.org/W2565482081","https://openalex.org/W2808012734","https://openalex.org/W2901349652","https://openalex.org/W2983339672","https://openalex.org/W3024578309","https://openalex.org/W3087668051","https://openalex.org/W3093256001","https://openalex.org/W3127384436","https://openalex.org/W3129413960","https://openalex.org/W3135942277","https://openalex.org/W3150715289","https://openalex.org/W3169321271","https://openalex.org/W3174415140","https://openalex.org/W3179469948","https://openalex.org/W3193128200","https://openalex.org/W3205439243","https://openalex.org/W3206833449","https://openalex.org/W3210935050","https://openalex.org/W4205245116","https://openalex.org/W4210370823","https://openalex.org/W4220659865","https://openalex.org/W4220741996","https://openalex.org/W4221020413","https://openalex.org/W4223622421","https://openalex.org/W4225125815","https://openalex.org/W4229376968","https://openalex.org/W4283323500","https://openalex.org/W4297042629","https://openalex.org/W4309658625","https://openalex.org/W4309875737","https://openalex.org/W4315640903","https://openalex.org/W4317106019","https://openalex.org/W4317358046","https://openalex.org/W4323661488","https://openalex.org/W4353079184","https://openalex.org/W4366263432","https://openalex.org/W4380854625","https://openalex.org/W4386616067","https://openalex.org/W4386790240","https://openalex.org/W4386878495","https://openalex.org/W4387739706","https://openalex.org/W4390234948","https://openalex.org/W4390849492","https://openalex.org/W4391487521","https://openalex.org/W4393146845","https://openalex.org/W4396499436","https://openalex.org/W4396952105","https://openalex.org/W4402046978","https://openalex.org/W4403303852","https://openalex.org/W4404821827","https://openalex.org/W4405639398","https://openalex.org/W4406107394","https://openalex.org/W4408284765","https://openalex.org/W4408363624","https://openalex.org/W4413099041","https://openalex.org/W4413402383","https://openalex.org/W7160331140"],"related_works":["https://openalex.org/W4405639398","https://openalex.org/W4415520962","https://openalex.org/W4409303916","https://openalex.org/W7204487423","https://openalex.org/W3208688146","https://openalex.org/W3102733684","https://openalex.org/W7167354492","https://openalex.org/W4412636539","https://openalex.org/W2110634434","https://openalex.org/W4412429991"],"abstract_inverted_index":{"The":[0,28],"molecular":[1,17,19,29,122],"and":[2,25,46,74,80,96,101,111,138,157,180],"electronic":[3,40],"properties":[4],"of":[5,65,124,132,136,140,174],"3-(4,5-diphenyl-1-(2-(piperazin-1-yl)ethyl)-1H-imidazol-2-yl)-1H-indole":[6],"(DPEI)":[7],"were":[8,104],"investigated":[9],"using":[10],"density":[11],"functional":[12],"theory":[13],"(DFT),":[14],"topological":[15,128],"analysis,":[16],"docking,":[18],"dynamics":[20],"(MD),":[21],"binding":[22,63,94,108,178],"free-energy":[23],"calculations,":[24],"ADMET":[26,148],"prediction.":[27],"geometry":[30],"was":[31],"optimised":[32],"at":[33],"the":[34,52,93],"B3LYP/6-311++G(d,p)":[35],"level":[36],"to":[37,106],"elucidate":[38],"its":[39,175],"structure,":[41],"charge":[42],"distribution,":[43],"donor-acceptor":[44],"interactions,":[45],"non-covalent":[47],"interactions.":[48],"Molecular":[49],"docking":[50],"against":[51],"epidermal":[53],"growth":[54],"factor":[55],"receptor":[56],"(EGFR;":[57],"PDB":[58],"ID:":[59],"1M17)":[60],"yielded":[61],"a":[62,121,165],"energy":[64],"\u221210.0":[66],"kcal":[67,76],"mol\u22121":[68,77],"for":[69,78],"DPEI,":[70],"compared":[71],"with":[72,143],"\u22127.8":[73],"\u22127.2":[75],"gefitinib":[79],"erlotinib,":[81],"respectively.":[82],"A":[83],"100":[84],"ns":[85],"MD":[86],"simulation":[87],"indicated":[88,150],"sustained":[89],"ligand":[90],"accommodation":[91],"within":[92],"pocket":[95],"overall":[97],"complex":[98],"stability.":[99],"MM-PBSA":[100],"MM-GBSA":[102],"calculations":[103],"performed":[105],"evaluate":[107],"free":[109],"energies":[110],"energetic":[112],"contributions.":[113],"DPEI":[114,163],"exhibited":[115],"favourable":[116],"predicted":[117],"physicochemical":[118],"properties,":[119],"including":[120],"weight":[123],"447.24":[125],"g":[126],"mol\u22121,":[127],"polar":[129],"surface":[130],"area":[131],"48.88":[133],"\u00c52,":[134],"logP":[135],"3.704,":[137],"logD":[139],"3.186,":[141],"consistent":[142],"Lipinski's":[144],"rule-of-five":[145],"criteria.":[146],"However,":[147],"predictions":[149],"potential":[151],"hERG":[152],"inhibition,":[153],"hepatotoxicity,":[154],"mutagenicity,":[155],"neurotoxicity,":[156],"respiratory":[158],"toxicity.":[159],"These":[160],"findings":[161],"identify":[162],"as":[164],"promising":[166],"computationally":[167],"characterised":[168],"EGFR-targeting":[169],"scaffold":[170],"requiring":[171],"experimental":[172],"validation":[173],"biological":[176],"activity,":[177],"affinity,":[179],"safety.":[181]},"counts_by_year":[],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2026-10-30T00:00:00"}
