{"id":"https://openalex.org/W7204178556","doi":"https://doi.org/10.25259/ajc_148_2026","title":"Mechanistic insights into antioxidant and antibacterial effects of indole-pyrazole-carbohydrazide hybrids through density functional theory, docking, and molecular dynamics studies","display_name":"Mechanistic insights into antioxidant and antibacterial effects of indole-pyrazole-carbohydrazide hybrids through density functional theory, docking, and molecular dynamics studies","publication_year":2026,"publication_date":"2026-08-25","ids":{"openalex":"https://openalex.org/W7204178556","doi":"https://doi.org/10.25259/ajc_148_2026"},"language":"en","primary_location":{"id":"doi:10.25259/ajc_148_2026","doi":"https://doi.org/10.25259/ajc_148_2026","is_oa":true,"landing_page_url":"https://doi.org/10.25259/ajc_148_2026","pdf_url":"https://arabjchem.org/content/184/2026/0/1/pdf/AJC_148_2026.pdf","source":{"id":"https://openalex.org/S2357026","display_name":"Arabian Journal of Chemistry","issn_l":"1878-5352","issn":["1878-5352","1878-5379"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","poland-70"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-sa","license_id":"https://openalex.org/licenses/cc-by-nc-sa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Arabian Journal of Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://arabjchem.org/content/184/2026/0/1/pdf/AJC_148_2026.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5135125193","display_name":"Shorog M. Alotaiby","orcid":"https://orcid.org/0009-0005-3252-1577","observed_orcids":["https://orcid.org/0009-0005-3252-1577"]},"institutions":[{"id":"https://openalex.org/I106778892","display_name":"Princess Nourah bint Abdulrahman University","ror":"https://ror.org/05b0cyh02","country_code":"SA","type":"education","lineage":["https://openalex.org/I106778892"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Shorog M. Alotaiby","raw_affiliation_strings":["Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia","institution_ids":["https://openalex.org/I106778892"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020490254","display_name":"Samar J. Almehmadi","orcid":"https://orcid.org/0000-0001-5848-9679","observed_orcids":["https://orcid.org/0000-0001-5848-9679"]},"institutions":[{"id":"https://openalex.org/I199693650","display_name":"Umm al-Qura University","ror":"https://ror.org/01xjqrm90","country_code":"SA","type":"education","lineage":["https://openalex.org/I199693650"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Samar J. Almehmadi","raw_affiliation_strings":["Department of Chemistry, Faculty of Sciences, Umm Al-Qura University, Makkah, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Sciences, Umm Al-Qura University, Makkah, Saudi Arabia","institution_ids":["https://openalex.org/I199693650"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114519010","display_name":"Nuha M. Halawani","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I199693650","display_name":"Umm al-Qura University","ror":"https://ror.org/01xjqrm90","country_code":"SA","type":"education","lineage":["https://openalex.org/I199693650"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Nuha M. Halawani","raw_affiliation_strings":["Department of Chemistry, Faculty of Sciences, Umm Al-Qura University, Makkah, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Sciences, Umm Al-Qura University, Makkah, Saudi Arabia","institution_ids":["https://openalex.org/I199693650"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053953775","display_name":"Nawaa Ali H. Alshammari","orcid":"https://orcid.org/0000-0002-1996-7890","observed_orcids":["https://orcid.org/0000-0002-1996-7890"]},"institutions":[{"id":"https://openalex.org/I118590987","display_name":"Northern Border University","ror":"https://ror.org/03j9tzj20","country_code":"SA","type":"education","lineage":["https://openalex.org/I118590987"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Nawaa Ali H. Alshammari","raw_affiliation_strings":["Department of Chemistry, Faculty of Science, Northern Border University, Arar, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Science, Northern Border University, Arar, Saudi Arabia","institution_ids":["https://openalex.org/I118590987"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110696565","display_name":"Hossa F. Al-Shareef","orcid":"https://orcid.org/0000-0001-9758-0408","observed_orcids":["https://orcid.org/0000-0001-9758-0408"]},"institutions":[{"id":"https://openalex.org/I199693650","display_name":"Umm al-Qura University","ror":"https://ror.org/01xjqrm90","country_code":"SA","type":"education","lineage":["https://openalex.org/I199693650"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Hossa Fahad Alshareef","raw_affiliation_strings":["Department of Chemistry, Faculty of Sciences, Umm Al-Qura University, Makkah, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Sciences, Umm Al-Qura University, Makkah, Saudi Arabia","institution_ids":["https://openalex.org/I199693650"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063340743","display_name":"Jihan Qurban","orcid":"https://orcid.org/0009-0008-1856-8186","observed_orcids":["https://orcid.org/0009-0008-1856-8186","https://orcid.org/0009-0000-8548-6027"]},"institutions":[{"id":"https://openalex.org/I199693650","display_name":"Umm al-Qura University","ror":"https://ror.org/01xjqrm90","country_code":"SA","type":"education","lineage":["https://openalex.org/I199693650"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Jihan Qurban","raw_affiliation_strings":["Department of Chemistry, Faculty of Sciences, Umm Al-Qura University, Makkah, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Sciences, Umm Al-Qura University, Makkah, Saudi Arabia","institution_ids":["https://openalex.org/I199693650"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039878733","display_name":"Abeer Ali Ageeli","orcid":"https://orcid.org/0000-0002-2500-1793","observed_orcids":["https://orcid.org/0000-0002-2500-1793"]},"institutions":[{"id":"https://openalex.org/I91450128","display_name":"Jazan University","ror":"https://ror.org/02bjnq803","country_code":"SA","type":"education","lineage":["https://openalex.org/I91450128"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Abeer A Ageeli","raw_affiliation_strings":["Department of Physical Sciences, Chemistry Division, College of Science, Jazan University, Jazan, Saudi Arabia,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical Sciences, Chemistry Division, College of Science, Jazan University, Jazan, Saudi Arabia,","institution_ids":["https://openalex.org/I91450128"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022247649","display_name":"Nashwa M. El\u2010Metwaly","orcid":"https://orcid.org/0000-0002-0619-6206","observed_orcids":["https://orcid.org/0000-0002-0619-6206","https://orcid.org/0000-0003-4764-7998"]},"institutions":[{"id":"https://openalex.org/I199693650","display_name":"Umm al-Qura University","ror":"https://ror.org/01xjqrm90","country_code":"SA","type":"education","lineage":["https://openalex.org/I199693650"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Nashwa El-Metwaly","raw_affiliation_strings":["Department of Chemistry, Faculty of Sciences, Umm Al-Qura University, Makkah, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Sciences, Umm Al-Qura University, Makkah, Saudi Arabia","institution_ids":["https://openalex.org/I199693650"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":1490,"currency":"USD","value_usd":1490},"apc_paid":{"value":1490,"currency":"USD","value_usd":1490},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.55631979,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"0","issue":null,"first_page":"1","last_page":"12"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10274","display_name":"Synthesis and biological activity","score":0.7368000149726868,"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"}},"topics":[{"id":"https://openalex.org/T10274","display_name":"Synthesis and biological activity","score":0.7368000149726868,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.13429999351501465,"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/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.05860000103712082,"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/antioxidants","display_name":"antioxidants","score":0.7409999966621399},{"id":"https://openalex.org/keywords/antibacterial-activity","display_name":"antibacterial activity","score":0.9509999752044678},{"id":"https://openalex.org/keywords/dpph-radical-scavenging-activity","display_name":"DPPH radical scavenging","score":0.9369999766349792},{"id":"https://openalex.org/keywords/halogen-substituent-effects","display_name":"halogen substituent effects","score":0.6880000233650208},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"molecular dynamics","score":0.3720000088214874},{"id":"https://openalex.org/keywords/electronic-properties","display_name":"electronic properties","score":0.35199999809265137},{"id":"https://openalex.org/keywords/halogenated-compounds","display_name":"halogenated compounds","score":0.4970000088214874},{"id":"https://openalex.org/keywords/staphylococcus-aureus","display_name":"Staphylococcus aureus","score":0.7860000133514404},{"id":"https://openalex.org/keywords/escherichia-coli","display_name":"Escherichia coli","score":0.9200000166893005},{"id":"https://openalex.org/keywords/klebsiella-pneumoniae","display_name":"Klebsiella pneumoniae","score":0.8100000023841858},{"id":"https://openalex.org/keywords/bacillus-cereus","display_name":"Bacillus cereus","score":0.8799999952316284},{"id":"https://openalex.org/keywords/acid-catalyzed-condensation","display_name":"acid-catalyzed condensation","score":0.7149999737739563}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9648000001907349},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.685699999332428},{"id":"https://openalex.org/C2780104969","wikidata":"https://www.wikidata.org/wiki/Q4774530","display_name":"Antibacterial activity","level":3,"score":0.638700008392334},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5608000159263611},{"id":"https://openalex.org/C178907741","wikidata":"https://www.wikidata.org/wiki/Q745930","display_name":"Nucleophile","level":3,"score":0.4878000020980835},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.47530001401901245},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4661000072956085},{"id":"https://openalex.org/C2778004101","wikidata":"https://www.wikidata.org/wiki/Q133948","display_name":"Antioxidant","level":2,"score":0.4510999917984009},{"id":"https://openalex.org/C46062151","wikidata":"https://www.wikidata.org/wiki/Q19605","display_name":"Halogen","level":3,"score":0.4237000048160553},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4023999869823456},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.30329999327659607},{"id":"https://openalex.org/C3019249092","wikidata":"https://www.wikidata.org/wiki/Q274493","display_name":"Antibacterial agent","level":3,"score":0.2921000123023987},{"id":"https://openalex.org/C20853536","wikidata":"https://www.wikidata.org/wiki/Q4120992","display_name":"Time-dependent density functional theory","level":3,"score":0.2799000144004822},{"id":"https://openalex.org/C207245611","wikidata":"https://www.wikidata.org/wiki/Q910058","display_name":"Condensation reaction","level":3,"score":0.2711000144481659},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.26440000534057617},{"id":"https://openalex.org/C116073593","wikidata":"https://www.wikidata.org/wiki/Q864491","display_name":"Biological activity","level":3,"score":0.259799987077713},{"id":"https://openalex.org/C4937899","wikidata":"https://www.wikidata.org/wiki/Q68541106","display_name":"Antimicrobial","level":2,"score":0.2578999996185303},{"id":"https://openalex.org/C168395250","wikidata":"https://www.wikidata.org/wiki/Q898972","display_name":"Knoevenagel condensation","level":3,"score":0.2554999887943268},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.25290000438690186}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.25259/ajc_148_2026","doi":"https://doi.org/10.25259/ajc_148_2026","is_oa":true,"landing_page_url":"https://doi.org/10.25259/ajc_148_2026","pdf_url":"https://arabjchem.org/content/184/2026/0/1/pdf/AJC_148_2026.pdf","source":{"id":"https://openalex.org/S2357026","display_name":"Arabian Journal of Chemistry","issn_l":"1878-5352","issn":["1878-5352","1878-5379"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","poland-70"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-sa","license_id":"https://openalex.org/licenses/cc-by-nc-sa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Arabian Journal of Chemistry","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.25259/ajc_148_2026","doi":"https://doi.org/10.25259/ajc_148_2026","is_oa":true,"landing_page_url":"https://doi.org/10.25259/ajc_148_2026","pdf_url":"https://arabjchem.org/content/184/2026/0/1/pdf/AJC_148_2026.pdf","source":{"id":"https://openalex.org/S2357026","display_name":"Arabian Journal of Chemistry","issn_l":"1878-5352","issn":["1878-5352","1878-5379"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","poland-70"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-sa","license_id":"https://openalex.org/licenses/cc-by-nc-sa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Arabian Journal of Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.4043000042438507,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7204178556.pdf","grobid_xml":"https://content.openalex.org/works/W7204178556.grobid-xml"},"referenced_works_count":32,"referenced_works":["https://openalex.org/W2008708918","https://openalex.org/W2031629296","https://openalex.org/W2051776609","https://openalex.org/W2104919283","https://openalex.org/W2147576749","https://openalex.org/W2159646234","https://openalex.org/W2250491428","https://openalex.org/W2517444090","https://openalex.org/W2605474943","https://openalex.org/W2626750750","https://openalex.org/W2801862776","https://openalex.org/W3010899518","https://openalex.org/W3047157985","https://openalex.org/W3111685510","https://openalex.org/W3168430821","https://openalex.org/W4231649355","https://openalex.org/W4283460830","https://openalex.org/W4319812726","https://openalex.org/W4376154696","https://openalex.org/W4380629020","https://openalex.org/W4381249709","https://openalex.org/W4385357331","https://openalex.org/W4390101881","https://openalex.org/W4393167038","https://openalex.org/W4398206684","https://openalex.org/W4399051137","https://openalex.org/W4402480124","https://openalex.org/W4404825456","https://openalex.org/W4408120206","https://openalex.org/W4410657502","https://openalex.org/W4412015483","https://openalex.org/W4413433388"],"related_works":[],"abstract_inverted_index":{"A":[0],"new":[1],"series":[2],"of":[3,14],"indole-pyrazole-carbohydrazide":[4],"derivatives":[5],"(":[6],"IH-1-IH-5":[7],")":[8],"was":[9],"synthesized":[10],"through":[11],"acid-catalyzed":[12],"condensation":[13],"1H-indole-5-carbaldehyde":[15],"with":[16,43],"substituted":[17],"pyrazole-5-carbohydrazides,":[18],"aiming":[19],"to":[20,84],"develop":[21],"multifunctional":[22],"antioxidants":[23],"and":[24,36,51,76,87,108,111],"antibacterials.":[25],"In2,2\u2032-diphenyl-1-picrylhydrazyl":[26],"(DPPH)":[27],"assays,":[28],"electron-donating":[29],"IH-3":[30],"(methoxy,":[31],"IC":[32],"50":[33],"0.027":[34],"mg/mL)":[35,40],"IH-2":[37,106],"(methyl,":[38],"0.029":[39],"excelled,":[41],"correlating":[42],"narrow":[44],"band":[45],"gaps":[46],"(3.95\u20134.08":[47],"eV),":[48],"high":[49],"softness,":[50],"nucleophilicity":[52],"from":[53],"density":[54],"functional":[55],"theory":[56],"(DFT)":[57],"at":[58],"B3LYP/6-31G(d,p);":[59],"halogenated":[60],"IH-4/5":[61],"were":[62],"moderate.":[63],"Antibacterial":[64],"screening":[65],"against":[66],"B.":[67],"cereus":[68],",":[69,72,75],"S.":[70],"aureus":[71],"K.":[73],"pneumoniae":[74],"E.":[77],"coli":[78],"showed":[79],"IH-5":[80],"(bromo,":[81],"zones":[82],"up":[83],"33":[85],"mm)":[86],"IH-4":[88],"(chloro)":[89],"most":[90],"potent,":[91],"supported":[92],"by":[93],"GyrB":[94],"docking":[95],"(-10.59":[96],"kcal/mol),":[97],"stable":[98],"100ns":[99],"molecular":[100],"dynamics":[101],"(\u0394G":[102],"-16.53":[103],"kcal/mol":[104],"for":[105],"),":[107],"Lipinski-compliant":[109],"optimization":[110],"theoretical":[112],"biological":[113],"analyses":[114],"revealed":[115],"substituent-driven":[116],"electron-donors":[117],"boosting":[118],"antioxidant,":[119],"halogens":[120],"enhancing":[121],"antibacterial":[122],"interactions-positioning":[123],"these":[124],"as":[125],"promising":[126],"therapeutic":[127],"leads.":[128]},"counts_by_year":[],"updated_date":"2026-10-12T09:40:04.860316","created_date":"2026-08-26T00:00:00"}
