{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,4]],"date-time":"2026-07-04T00:00:30Z","timestamp":1783123230680,"version":"3.54.6"},"reference-count":96,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100011665","name":"Deanship of Scientific Research, King Saud University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100011665","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100020912","name":"King Faisal University","doi-asserted-by":"publisher","award":["KFU241723"],"award-info":[{"award-number":["KFU241723"]}],"id":[{"id":"10.13039\/501100020912","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2024,12]]},"DOI":"10.1016\/j.compbiolchem.2024.108190","type":"journal-article","created":{"date-parts":[[2024,8,31]],"date-time":"2024-08-31T17:52:37Z","timestamp":1725126757000},"page":"108190","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":16,"special_numbering":"C","title":["Substituent effect on the chemical and biological properties of diisatin dihydrazone Schiff bases: DFT and docking studies"],"prefix":"10.1016","volume":"113","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8826-3558","authenticated-orcid":false,"given":"Mohamed Shaker S.","family":"Adam","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zahraa H.A.","family":"Al-Ateya","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed M.","family":"Makhlouf","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Obadah S.","family":"Abdel-Rahman","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Amneh","family":"Shtaiwi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmed","family":"Khalil","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2024.108190_bib1","doi-asserted-by":"crossref","first-page":"1823","DOI":"10.1007\/s00706-015-1477-9","article-title":"Catalytic potentials of homodioxo-bimetallic dihydrazone complexes of uranium and molybdenum in a homogeneous oxidation of alkenes","volume":"146","author":"Adam","year":"2015","journal-title":"Mon. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref2","doi-asserted-by":"crossref","DOI":"10.1002\/aoc.4234","article-title":"Catalytic activity of nickel(II), copper(II) and oxovanadium(II)-dihydroindolone complexes towards homogeneous oxidation reactions","volume":"32","author":"Adam","year":"2018","journal-title":"Appl. Organo Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref3","doi-asserted-by":"crossref","DOI":"10.1002\/aoc.5573","article-title":"Bis-dioxomolybdenum (VI) oxalyldihydrazone complexes: Synthesis, characterization, DFT studies, catalytic epoxidation potential, molecular modeling and biological evaluations\u201d","volume":"34","author":"Adam","year":"2020","journal-title":"Appl. Organo Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib3","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2023.121841","article-title":"Zn(II)-complexes of diisatin dihydrazones as effective catalysts in the oxidation protocol of benzyl alcohol and effective reagents for biological studies","volume":"381","author":"Adam","year":"2023","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib4","doi-asserted-by":"crossref","DOI":"10.1016\/j.inoche.2024.112261","article-title":"Bimetallic homoleptic divalent metal-complexes of diisatin dihydrazone ligand. Biological activity and Catalytic oxidation of sulfides","volume":"162","author":"Adam","year":"2024","journal-title":"Inorg. Chem. Commun."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib5","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2022.134164","article-title":"Metal ion induced changes in the structure of Schiff base hydrazone chelates and their reactivity effect on catalytic benzyl alcohol oxidation and biological assays","volume":"1272","author":"Adam","year":"2023","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib6","article-title":"New chelating quinoxalyl hydrazone derivative, as tridentate ligand for complexation with Co(II), Ni(II), and Cu(II) ions. Development of antitumor, antimicrobial, and DNA reactivity","volume":"166","author":"Adam","year":"2024","journal-title":"Inorg. Chem. Commun."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib7","doi-asserted-by":"crossref","DOI":"10.1002\/aoc.7394","article-title":"Complexation behavior of copper and zinc divalent ions towards diisatin malonyldihydrazone ligand with biological and catalytic assessments","volume":"38","author":"Adam","year":"2024","journal-title":"Appl. Organomet. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib8","doi-asserted-by":"crossref","DOI":"10.1016\/j.jtice.2023.104747","article-title":"Catalytic potential of sustainable dinuclear (Cu2+ and ZrO2+) metal organic incorporated frameworks with comprehensive biological studies","volume":"144","author":"Adam","year":"2023","journal-title":"J. Taiwan Inst. Chem. Eng."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib9","doi-asserted-by":"crossref","DOI":"10.1016\/j.ijbiomac.2023.125917","article-title":"Bioreactivity of divalent bimetallic vanadyl and zinc complexes bis-oxalyldihydrazone ligand against microbial and human cancer series. ctDNA interaction mode","volume":"249","author":"Adam","year":"2023","journal-title":"Int. J. Biol. Macromol."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib10","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2024.125161","article-title":"Dioxomolybdenum(VI) and oxovanadium(IV) organo-complexes of tartrato-dihydrazone ligand as reactive antitumor and antimicrobial agents. ctDNA interactive nature","volume":"407","author":"Adam","year":"2024","journal-title":", J. Mol. Liq."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib11","doi-asserted-by":"crossref","DOI":"10.1002\/aoc.6763","article-title":"Two ionic oxo-vanadate and dioxo-molybdate complexes of dinitro-aroylhydazone derivative: effective catalysts towards epoxidation reactions, biological activity, ctDNA binding, DFT and silico investigations","volume":"36","author":"Adam","year":"2022","journal-title":"Appl. Organomet. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib12","doi-asserted-by":"crossref","DOI":"10.1002\/ardp.202300244","article-title":"Novel hydrazone-isatin derivatives as potential EGFRinhibitors: Synthesis and in vitro pharmacological profiling","volume":"356","author":"Ahmed","year":"2023","journal-title":"Arch. Pharm."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib13","first-page":"810","article-title":"Synthesis and antioxidant activities of Schiff bases and their complexes: a review, Appl. Organomet","volume":"30","author":"Al Zoubi","year":"2016","journal-title":"Chem"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib14","article-title":"Preparation of Cu(II), Ni(II), Ti(IV), VO(IV), and Zn(II) Metal Complexes Derived from Novel vic-Dioxime and Investigation of Their Antioxidant and Antibacterial Activities Chem","volume":"19","author":"Alhafez","year":"2022","journal-title":"Biodeversity"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib15","doi-asserted-by":"crossref","DOI":"10.1016\/j.rechem.2023.101107","article-title":"Biological evaluation of nano-sized novel Schiff base ligand-based transition metal complexes","volume":"6","author":"Al-Hakimi","year":"2023","journal-title":"Results Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib16","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2023.135783","article-title":"Synthesis and biological evaluation of novel isatin-hydrazide conjugates as potential antidiabetic agents","volume":"1288","author":"Alharthy","year":"2023","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib17","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1107\/S0907444902003451","article-title":"The protein data bank","volume":"58","author":"Berman","year":"2002","journal-title":"Acta Crystallogr. Sect. D. Biol. Crystallogr."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib18","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1016\/j.jinorgbio.2015.03.003","article-title":"Investigation of VO-salophen complexes electronic structure","volume":"147","author":"Bertini","year":"2015","journal-title":"J. Inorg. Biochem"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib19","unstructured":"Biovia Discovery Studio. Discovery Studio Modeling Environment; Dassault Systemes: San Diego USA (2020)."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib20","doi-asserted-by":"crossref","first-page":"15119","DOI":"10.3390\/ijms242015119","article-title":"Anticancer and Antiphytopathogenic Activity of Fluorinated Isatins and Their Water-Soluble Hydrazone Derivatives","volume":"24","author":"Bogdanov","year":"2023","journal-title":"Inter. J. Mol. Sci."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib21","doi-asserted-by":"crossref","DOI":"10.1002\/cbdv.202100496","article-title":"Isatin-3-acylhydrazones with Enhanced Lipophilicity: Synthesis, Antimicrobial Activity Evaluation and the Influence on Hemostasis System","volume":"19","author":"Bogdanov","year":"2022","journal-title":"Chem. Biodivers."},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref22","doi-asserted-by":"crossref","first-page":"94","DOI":"10.1016\/j.saa.2013.08.063","article-title":"Synthesis and characterization of heterotrinuclear bis(\u03bc2-chlorido)dicopper (II) mono zinc(II) complexes derived from succinoyldihydrazones","volume":"118","author":"Borthakur","year":"2014","journal-title":"Spectrochim. Acta"},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref23","doi-asserted-by":"crossref","DOI":"10.1016\/j.inoche.2022.109206","article-title":"Design and synthesis of Schiff base Homobimetallic-Complexes as promising antimicrobial agents","volume":"137","author":"Pervaiz","year":"2022","journal-title":"Inorg. Chem. Commun."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib23","doi-asserted-by":"crossref","first-page":"2100430","DOI":"10.1002\/ardp.202100430","article-title":"Synthesis, characterization, and biological evaluation of some novel Schiff bases as potential metabolic enzyme inhibitors","volume":"355","author":"\u00c7akmak","year":"2022","journal-title":"Arch. Pharm."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib24","doi-asserted-by":"crossref","first-page":"10047","DOI":"10.1016\/j.ceja.2023.100478","article-title":"Silicon corrole functionalized color catcher strips for fluoride ion detection","volume":"14","author":"Caroleo","year":"2023","journal-title":"Chem. Eng. J. Adv."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib25","doi-asserted-by":"crossref","DOI":"10.1016\/j.bmcl.2020.127655","article-title":"Synthesis and biological evaluation of anti-tubercular activity of Schiff bases of 2-Amino thiazoles","volume":"30","author":"Cordeiro","year":"2020","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib26","doi-asserted-by":"crossref","first-page":"669","DOI":"10.1002\/jcc.10189","article-title":"Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model","volume":"24","author":"Cossi","year":"2003","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib27","doi-asserted-by":"crossref","first-page":"18344","DOI":"10.1021\/acsomega.1c02207","article-title":"Binding studies of aloe-active compounds with G-quadruplex sequences","volume":"6","author":"Das","year":"2021","journal-title":"ACS Omega"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib28","doi-asserted-by":"crossref","first-page":"352","DOI":"10.1016\/j.saa.2012.11.041","article-title":"Synthesis, X-ray crystallography, spectroscopic characterization and spectroscopic\/electrochemical evidence of formation of phenoxy free radical in active center analogs of galactose oxidase \u2013 [Cu(Salgly)H2O] and [Cu(Salphenylalanine)H2O], Spectrochim","volume":"104","author":"Das","year":"2013","journal-title":"Acta A"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib29","doi-asserted-by":"crossref","first-page":"18292","DOI":"10.1039\/C6DT03228A","article-title":"A study of DNA\/BSA interaction and catalytic potential of oxidovanadium (V) complexes with ONO donor ligands","volume":"45","author":"Dash","year":"2016","journal-title":"Dalton Trans."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib30","unstructured":"Dennington, R.; Keith, T.; Millam, J., GaussView, version 5. Semichem Inc.: Shawnee Mission, KS (2009)."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib31","doi-asserted-by":"crossref","DOI":"10.1016\/j.mseb.2023.116920","article-title":"Fabrication of the CNTs\/NiAl\u2013LDH nanocomposite as a carrier of a luminescent sensor for DNA detection","volume":"298","author":"Ding","year":"2023","journal-title":"Mater. Sci. Eng. B"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib32","unstructured":"Discovery Studio Visualizer Version 21; Dassault Syst\u00e8mes: San Diego, CA, USA (2020)."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib33","first-page":"178","article-title":"Metal based biologically active compounds: Design, synthesis, DNA binding and antidiabetic activity of 6-methyl-3-formyl chromone derived hydrazones and their metal (II) complexes","volume":"B 175","author":"Elizabeth","year":"2017","journal-title":"J. Photochem. Photo"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib34","doi-asserted-by":"crossref","first-page":"600","DOI":"10.1016\/j.molstruc.2017.06.006","article-title":"Synthesis, characterization and anticancer activity of new Schiff bases bearing neocryptolepine","volume":"1146","author":"Emam","year":"2017","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib35","doi-asserted-by":"crossref","first-page":"2627","DOI":"10.1039\/C9SC06460E","article-title":"Metal complexes as a promising source for new antibiotics","volume":"11","author":"Frei","year":"2020","journal-title":"Chem. Sci."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib36","unstructured":"M. Frisch, G. Trucks, H. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, J. Montgomery Jr, T. Vreven, K. Kudin, J. Burant, Gaussian 03, revision C. 02; Gaussian, Inc. Wallingford, CT 26 (2004)."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib37","unstructured":"M.J. Frisch, G. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Blonio, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A.M. Jr, J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, \u00d6. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Version 8.0, Gaussian Inc. (2009)."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib38","doi-asserted-by":"crossref","DOI":"10.1016\/j.inoche.2020.108216","article-title":"Colorimetric \u2018naked eye\u2019 sensor for fluoride ion based on isatin hydrazones via hydrogen bond formation: Design, synthesis and characterization ascertained by Nuclear Magnetic Resonance, Ultraviolet\u2013Visible, Computational and Electrochemical studies","volume":"121","author":"Gauthama","year":"2020","journal-title":"Inorg. Chem. Commun."},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref36","doi-asserted-by":"crossref","first-page":"31839","DOI":"10.1021\/acsomega.3c03355","article-title":"Synthesis, Structural Investigations, DNA\/BSA Interactions, Molecular Docking Studies, and Anticancer Activity of a New 1,4-Disubstituted 1,2,3-Triazole Derivative","volume":"8","author":"G\u00f6kt\u00fcrk","year":"2023","journal-title":"ACS Omega"},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref37","doi-asserted-by":"crossref","DOI":"10.1016\/j.inoche.2024.112144","article-title":"Nanocomposite TiO2\/ZnO coated by copper (II) complex of di-Schiff bases with biological activity evaluation","volume":"161","author":"Adam","year":"2024","journal-title":"Inorg. Chem. Commun."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib40","doi-asserted-by":"crossref","first-page":"7335","DOI":"10.1021\/acs.cgd.3c00728","article-title":"Pombeiro, Chalcogen Bonding in the Decoration of the Secondary Coordination Sphere of Copper(II) Complexes: Activation of Nitriles, the Auxiliary Ligand Substituent Effect","volume":"23","author":"Gurbanov","year":"2023","journal-title":"Cryst. Growth Des."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib41","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2021.117045","article-title":"Synthesis, characterization, DNA interaction, BSA\/HSA binding activities of VO(IV), Cu(II) and Zn(II) Schiff base complexes and its molecular docking with biomolecules","volume":"345","author":"Gurusamy","year":"2022","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib42","first-page":"782","article-title":"Design, synthesis, docking and in vitro antibacterial study of fluoro substituted schiff bases","volume":"40","author":"Hameed","year":"2018","journal-title":"J. Chem. Soc. Pak."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib43","article-title":"Analytical characterization of DNA and RNA oligonucleotides by hydrophobic interaction liquid chromatography-tandem mass spectrometry","volume":"1648","author":"Huang","year":"2021","journal-title":"J. Chromatogh. A"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib44","article-title":"New Palladium(II), Platinum(II) and Silver(I) complexes of 2-amino-4,6-dithio-1,3,5-triazine; synthesis, characterization and DNA","volume":"1200","author":"Ismail","year":"2020","journal-title":"Bind. Prop., J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref43","doi-asserted-by":"crossref","first-page":"118","DOI":"10.1016\/j.ccr.2017.04.007","article-title":"In vitro study of the antidiabetic behavior of vanadium compounds","volume":"351","author":"Jakusch","year":"2017","journal-title":"Coord. Chem. Rev."},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref44","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1016\/j.ccr.2015.03.010","article-title":", The chemistry and biology of vanadium compounds in cancer therapeutics","volume":"301-302","author":"Kioseoglou","year":"2015","journal-title":"Coord. Chem. Rev."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib46","doi-asserted-by":"crossref","first-page":"1203","DOI":"10.1007\/s00044-012-0127-6","article-title":"Computational evaluation and experimental in vitro antibacterial, antifungal and antiviral activity of bis-Schiff bases of isatin and its derivatives","volume":"22","author":"Jarrahpour","year":"2013","journal-title":"Med. Chem. Res"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib47","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1016\/j.freeradbiomed.2018.09.017","article-title":"Designing salicylaldehyde isonicotinoyl hydrazones as Cu(II) ionophores with tunable chelation and release of copper for hitting redox Achilles heel of cancer cells","volume":"129","author":"Ji","year":"2018","journal-title":"Free Radic. Biol. Med."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib48","doi-asserted-by":"crossref","first-page":"414","DOI":"10.3390\/molecules29020414","article-title":"Bimetallic bis-aroyldihydrazone-isatin complexes of high OV(IV) and low Cu(II) valent ions as effective biological reagents for antimicrobial and anticancer assays","volume":"29","author":"Khalil","year":"2024","journal-title":"Molecules"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib49","article-title":"reparation and spectroscopic properties of bioactive 1, 2, 3-triazole-linked boronate esters for use in antioxidant, antimicrobial, and DNA","volume":"993","author":"Kilic","year":"2023","journal-title":"Bind. Stud., J. Organomet. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib50","article-title":"Experimental spectroscopic investigation and electrochemical sensor studies of facile and controllable synthesis of ferrocene-based chiral Schiff","volume":"147","author":"Kilic","year":"2023","journal-title":"base Compd., J. Taiwan Inst. Chem. Eng."},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref50","doi-asserted-by":"crossref","first-page":"771","DOI":"10.1007\/s00044-009-9229-1","article-title":"Pharmacological characteristics of some 3-salicylidenehydrazono-2-indolinone coordination compounds","volume":"19","author":"Konstantinovic","year":"2010","journal-title":"Med. Chem. Res"},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref51","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.131224","article-title":"Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives","volume":"1244","author":"Kaya","year":"2021","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib52","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2022.134384","article-title":"Transition metal complexes of imidazole derived Schiff bases: Antioxidant\/anti-inflammatory\/antimicrobial\/enzyme inhibition and cytotoxicity properties","volume":"1274","author":"Krishna","year":"2023","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib53","doi-asserted-by":"crossref","first-page":"212","DOI":"10.1016\/j.saa.2009.10.014","article-title":"Synthesis of homobimetallic molybdenum(VI) complex of bis(2-hydroxy-1-naphthaldehyde)malonoyldihydrazone and its reaction with electron and proton bases","volume":"75","author":"Lal","year":"2010","journal-title":"Spectrochim. Acta A"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib54","doi-asserted-by":"crossref","DOI":"10.1002\/aoc.4289","article-title":"Transition metal complexes of nano bidentate organometallic Schiff base: Preparation, structure characterization, biological activity, DFT and molecular docking studies","volume":"32","author":"Mahmoud","year":"2018","journal-title":"Appl. Organo Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib55","doi-asserted-by":"crossref","DOI":"10.1016\/j.jpcs.2020.109817","article-title":"Synthesis, physicochemical and optical characterizations of a new isatin hydrazone derivative and its ZnO-complex for potential energy conversion and storage applications","volume":"151","author":"Makhlouf","year":"2021","journal-title":"J. Phys. Chem. Solids"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib56","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1039\/C7MD00526A","article-title":"Heterocyclic Schiff base transition metal complexes in antimicrobial and anticancer chemotherapy","volume":"9","author":"Malik","year":"2018","journal-title":"MedChemComm"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib57","article-title":"In vitro cytotoxicity and antimicrobial evaluation of novel 24\u201328 membered Schiff base octaazamacrocyclic complexes of manganese(II): Synthesis, characterization, DFT","volume":"1275","author":"Mamta","year":"2023","journal-title":"Mol. docking Stud., J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib58","doi-asserted-by":"crossref","first-page":"24203","DOI":"10.1039\/D0RA02042G","article-title":"Comparative in vitro cytotoxicity and binding investigation of artemisinin and its biogenetic precursors with ctDNA","volume":"10","author":"Maurya","year":"2020","journal-title":"RSC Adv."},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref59","doi-asserted-by":"crossref","first-page":"27","DOI":"10.1016\/j.jtice.2020.08.010","article-title":"Water-soluble Cu(II)-complexes of Schiff base amino acid derivatives as biological reagents and sufficient catalysts for oxidation reactions","volume":"113","author":"Mohamad","year":"2020","journal-title":"J. Taiwan Inst. Chem. Eng."},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref60","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2024.124183","article-title":"Diisatin malonyldihydrazone complexes of high valent oxovanadium and oxozirconium ions for bio-chemical effectiveness and catalytic thiophene oxidation","volume":"397","author":"Adam","year":"2024","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib60","doi-asserted-by":"crossref","first-page":"930","DOI":"10.1007\/s00044-023-03050-w","article-title":"Different barbiturate derivatives linked to aryl hydrazone moieties as urease inhibitors; design, synthesis, urease inhibitory evaluations, and molecular dynamic simulations","volume":"32","author":"Mollazadeh","year":"2023","journal-title":"Med. Chem. Res."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib61","doi-asserted-by":"crossref","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","article-title":"Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function","volume":"19","author":"Morris","year":"1998","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib62","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib63","doi-asserted-by":"crossref","first-page":"839","DOI":"10.1002\/jcc.20823","article-title":"cclib: A library for package-independent computational chemistry algorithms","volume":"29","author":"O'Boyle","year":"2008","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib64","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","article-title":"UCSF Chimera\u2014a visualization system for exploratory research and analysis","volume":"25","author":"Pettersen","year":"2004","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib65","first-page":"177","article-title":"Synthesis, characterization and anticonvulsant activity of novel Schiff base of isatin derivatives","volume":"2","author":"Prakash","year":"2010","journal-title":"Int. J. Pharm. Pharm. Sci."},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref67","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1016\/S0162-0134(03)00237-X","article-title":"Synthesis, spectra, dioxygen affinity and antifungal activity of Ru(III) Schiff base complexes","volume":"96","author":"Ramesh","year":"2003","journal-title":"J. Inorg. Biochem"},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref68","doi-asserted-by":"crossref","DOI":"10.1002\/aoc.7190","article-title":"Effect of Cu+\/2+ ions on the biological activity of their bis-oxalyldihydrazone complexes: ctDNA interaction, antimicrobial and anticancer action","volume":"37","author":"Adam","year":"2023","journal-title":"Appl. Organomet. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib67","doi-asserted-by":"crossref","first-page":"4807","DOI":"10.1021\/acsomega.9b03468","article-title":"Synthesis, characterization, DNA binding, anticancer, and molecular docking studies of novel imidazolium-based ionic liquids with fluorinated phenylacetamide tethers","volume":"5","author":"Rezki","year":"2020","journal-title":"ACS Omega"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib68","doi-asserted-by":"crossref","first-page":"529","DOI":"10.1016\/j.poly.2013.10.008","article-title":"Five- and six-coordinate vanadium(V) complexes with tridentate Schiff base ligands derived from S(+)-isoleucinol: Synthesis, characterization and catalytic activity in the oxidation of sulfides and olefins","volume":"67","author":"Romanowski","year":"2014","journal-title":"Polyhedron"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib69","doi-asserted-by":"crossref","first-page":"4248","DOI":"10.1039\/D3CS00166K","article-title":"Nucleic acids as templates and catalysts in chemical reactions: target-guided dynamic combinatorial chemistry and in situ click chemistry and DNA\/RNA induced enantioselective reactions","volume":"52","author":"Saha","year":"2023","journal-title":"Chem. Soc. Rev."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib70","doi-asserted-by":"crossref","first-page":"748","DOI":"10.2174\/1570179419666220128091313","volume":"19","author":"Saleem","year":"2022","journal-title":"Curr. Org. Synth."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib71","doi-asserted-by":"crossref","first-page":"3540","DOI":"10.1093\/nar\/gkad156","article-title":"Synergistic binding of actinomycin D and echinomycin to DNA mismatch sites and their combined anti-tumour effects","volume":"51","author":"Satange","year":"2023","journal-title":"Nucleic Acids Res"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib72","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1002\/jcc.540100209","article-title":"Optimization of parameters for semiempirical methods II. Applications","volume":"10","author":"Stewart","year":"1989","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib73","doi-asserted-by":"crossref","first-page":"5059","DOI":"10.1007\/s11696-023-02843-y","article-title":"Mamta, Jyoti, Synthesis, structural characterization, thermal analysis, DFT, biocidal evaluation and molecular docking studies of amide-based Co(II) complexes","volume":"77","author":"Subhash","year":"2023","journal-title":"Chem. Pap."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib74","doi-asserted-by":"crossref","first-page":"4729","DOI":"10.1007\/s11164-023-05096-2","article-title":"Synthesis, spectroscopic characterization, in vitro cytotoxic, antimicrobial and antioxidant studies of Co(II) complexes bearing pyridine-based macrocyclic ligands with density function theory (DFT) and molecular docking investigations","volume":"49","author":"Subhash","year":"2023","journal-title":"Res. Chem. Intermed."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib75","doi-asserted-by":"crossref","first-page":"1081","DOI":"10.1007\/s11164-023-05124-1","article-title":"Synthesis, spectral characterisation, in vitro cytotoxicity, antimicrobial, antioxidant, DFT and molecular docking studies of Ru(III) complexes derived from amide-based macrocyclic ligands","volume":"50","author":"Subhash","year":"2024","journal-title":"Res. Chem. Inter."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib76","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1007\/s12039-022-02109-2","article-title":"Agarwal, Synthesis, Spectroscopic Characterization, Biocidal evaluation Molecular Docking & DFT Investigation of 16-18 membered Macrocyclic Complexes of Cobalt (II","volume":"134","author":"Subhash","year":"2022","journal-title":"), J. Chem. Sci."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib77","doi-asserted-by":"crossref","first-page":"2339","DOI":"10.1007\/s13738-023-02847-1","article-title":"Solanki, Synthesis, structural elucidation, DFT investigations, biological evaluation and molecular docking studies of tetraamide-based macrocyclic cobalt (II","volume":"20","author":"Subhash","year":"2023","journal-title":") Complex., J. Iran. Chem. Soc."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib78","doi-asserted-by":"crossref","DOI":"10.1016\/j.compbiolchem.2024.108032","article-title":"Chaudhary, Design, synthesis, characterization, in vitro cytotoxic, antimicrobial, antioxidant studies, DFT, thermal and molecular docking evaluation of biocompatible Co(II) complexes of N4O4-macrocyclic ligands","volume":"110","author":"Subhash","year":"2024","journal-title":"Comput. Biol. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib79","doi-asserted-by":"crossref","first-page":"827","DOI":"10.1007\/s10904-023-02862-y","article-title":"Synthesis, Structural Elucidation, Cytotoxic, Antimicrobial, Antioxidant, Density Functional Theory and Molecular Docking Studies of Mononuclear Ru(II) Complexes of N4O4-Bearing Macrocyclic Ligands","volume":"34","author":"Subhash","year":"2024","journal-title":"J. Inorg. Organomet. Poly. Mater."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib80","doi-asserted-by":"crossref","first-page":"S1847","DOI":"10.1016\/j.arabjc.2012.05.004","article-title":"Synthesis, spectroscopic investigation and antimicrobial activities of some transition metal complexes of a [(2-hydroxyacetophenone)-3-isatin]-bishydrazone","volume":"9","author":"Swathy","year":"2016","journal-title":"Arab. J. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib81","doi-asserted-by":"crossref","DOI":"10.1002\/jbt.23148","article-title":"The effect of a bis-structured Schiff base on apoptosis, cytotoxicity, and DNA damage of breast cancer cells","volume":"36","author":"T\u00fcl\u00fcce","year":"2022","journal-title":"J. Biochem. Mol. Toxicol."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib82","first-page":"3815","article-title":"ROS-mediated Genotoxicity and Apoptosis Induced by a Novel Salicylaldimine Derivatives in Human Cervical","volume":"30","author":"T\u00fcl\u00fcce","year":"2023","journal-title":"Cancer Cells, Curr. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref85","first-page":"910","volume":"55","author":"Tweedy","year":"1964","journal-title":"Phytopathology"},{"key":"10.1016\/j.compbiolchem.2024.108190_sbref86","article-title":"Coordination behaviour and biological activity studies involving theoretical docking of bis-Schiff base ligand and some of its transition metal complexes","volume":"32","author":"Zayed","year":"2018","journal-title":"Appl. Organo Chem."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib84","doi-asserted-by":"crossref","DOI":"10.1002\/cmdc.202200571","article-title":"Quinoline Hydrazide\/Hydrazone Derivatives: Recent Insights on Antibacterial Activity and Mechanism of Action","volume":"18","author":"Verma","year":"2023","journal-title":"ChemMedChem"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib85","doi-asserted-by":"crossref","unstructured":"Wu Q., Fan C., Chen T., Liu C., Mei W., Chen S., Wang B., Chen Y., Zheng W., 2013Microwave-assisted synthesis of arene ruthenium(II) complexes that induce S-phase arrest in cancer cells by DNA damage-mediated p53 phosphorylationEur. J. Med. Chem.635763.","DOI":"10.1016\/j.ejmech.2013.01.037"},{"key":"10.1016\/j.compbiolchem.2024.108190_bib86","doi-asserted-by":"crossref","first-page":"5417","DOI":"10.1007\/s11164-020-04270-0","article-title":"New \u03b2-isatin aldehyde-N, N\u2032- thiocarbohydrazones: preparation, spectroscopic studies and DFT approach to antioxidant characteristics","volume":"46","author":"Yakan","year":"2020","journal-title":"Res. Chem. Inter."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib87","doi-asserted-by":"crossref","first-page":"2303","DOI":"10.1039\/D2CC06277A","article-title":"Electrochemical cycloaddition of hydrazones with cyanamide for the synthesis of substituted 5-amine-1,2,4-triazoles","volume":"59","author":"Yang","year":"2023","journal-title":"Chem. Commun."},{"key":"10.1016\/j.compbiolchem.2024.108190_bib88","doi-asserted-by":"crossref","DOI":"10.1016\/j.jinorgbio.2019.03.020","article-title":"Synthesis, crystal structures and insulin-like activity of three new oxidovanadium(V) complexes with aroylhydrazone ligand","volume":"196","author":"Zhou","year":"2019","journal-title":"J. Inorg. Biochem"}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927124001786?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927124001786?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T20:01:59Z","timestamp":1778616119000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927124001786"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,12]]},"references-count":96,"alternative-id":["S1476927124001786"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2024.108190","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2024,12]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Substituent effect on the chemical and biological properties of diisatin dihydrazone Schiff bases: DFT and docking studies","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2024.108190","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2024 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"108190"}}