{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T12:15:04Z","timestamp":1791288904413,"version":"4.3.0"},"reference-count":78,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2021,3,1]],"date-time":"2021-03-01T00:00:00Z","timestamp":1614556800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2021,3,1]],"date-time":"2021-03-01T00:00:00Z","timestamp":1614556800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2021,3,1]],"date-time":"2021-03-01T00:00:00Z","timestamp":1614556800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2021,3,1]],"date-time":"2021-03-01T00:00:00Z","timestamp":1614556800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,3,1]],"date-time":"2021-03-01T00:00:00Z","timestamp":1614556800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2021,3,1]],"date-time":"2021-03-01T00:00:00Z","timestamp":1614556800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,3,1]],"date-time":"2021-03-01T00:00:00Z","timestamp":1614556800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100001412","name":"Council of Scientific and Industrial Research, India","doi-asserted-by":"publisher","award":["09\/466(0228)\/2019"],"award-info":[{"award-number":["09\/466(0228)\/2019"]}],"id":[{"id":"10.13039\/501100001412","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Bioorganic Chemistry"],"published-print":{"date-parts":[[2021,3]]},"DOI":"10.1016\/j.bioorg.2021.104665","type":"journal-article","created":{"date-parts":[[2021,1,27]],"date-time":"2021-01-27T11:33:17Z","timestamp":1611747197000},"page":"104665","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":63,"special_numbering":"C","title":["Pyrazoline analogs as potential anticancer agents and their apoptosis, molecular docking, MD simulation, DNA binding and antioxidant studies"],"prefix":"10.1016","volume":"108","author":[{"given":"Manish","family":"Rana","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rizwan","family":"Arif","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Faez Iqbal","family":"Khan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vikas","family":"Maurya","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Raja","family":"Singh","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md Imam","family":"Faizan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shama","family":"Yasmeen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sajad Hussain","family":"Dar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Raquib","family":"Alam","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ankita","family":"Sahu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tanveer","family":"Ahmad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"family":"Rahisuddin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.bioorg.2021.104665_b0005","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/07391102.2019.1621213","article-title":"Schiff base clubbed benzothiazole: synthesis, potent antimicrobial and MCF-7 anticancer activity, DNA cleavage and computational study","author":"Mishra","year":"2019","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.bioorg.2021.104665_b0010","doi-asserted-by":"crossref","first-page":"111648","DOI":"10.1016\/j.ejmech.2019.111648","article-title":"Design, synthesis and biological evaluation of a new series of thiazolyl-pyrazolines as dual EGFR and HER2 inhibitors","volume":"182","author":"Sever","year":"2019","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0015","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1016\/j.eurpolymj.2019.08.001","article-title":"PEO-chitosan nanofibers containing carboxymethyl-hexanoyl chitosan\/dodecyl sulfate nanoparticles loaded with pyrazoline for skin cancer treatment","volume":"119","author":"Rengifo","year":"2019","journal-title":"Eur. Polym. J."},{"key":"10.1016\/j.bioorg.2021.104665_b0020","doi-asserted-by":"crossref","first-page":"119288","DOI":"10.1016\/j.ica.2019.119288","article-title":"Selective fluorometric \u201cTurn-off\u201d sensing for Hg2+ with pyrazoline compound and its application in real water sample analysis","volume":"502","author":"Bozkurt","year":"2020","journal-title":"Inorganica Chim. Acta."},{"issue":"28","key":"10.1016\/j.bioorg.2021.104665_b0025","doi-asserted-by":"crossref","first-page":"5980","DOI":"10.1021\/acs.jpca.9b03998","article-title":"Simplified treatment of electronic structures of the lowest singlet and triplet states of didehydropyrazines","volume":"123","author":"Chattopadhyay","year":"2019","journal-title":"J. Phys. Chem. A."},{"issue":"2","key":"10.1016\/j.bioorg.2021.104665_b0030","doi-asserted-by":"crossref","first-page":"375","DOI":"10.1016\/j.bmc.2018.12.012","article-title":"Synthesis of novel pyrazoline derivatives and the evaluation of death mechanisms involved in their antileukemic activity","volume":"27","author":"Stefanes","year":"2019","journal-title":"Bioorg. Med. Chem."},{"issue":"10","key":"10.1016\/j.bioorg.2021.104665_b0035","doi-asserted-by":"crossref","first-page":"2911","DOI":"10.1007\/s00044-011-9811-1","article-title":"Microwave-assisted synthesis and pharmacological studies of novel 5-deazaalloxazine derivatives","volume":"21","author":"Nadaraj","year":"2012","journal-title":"Med. Chem. Res."},{"key":"10.1016\/j.bioorg.2021.104665_b0040","doi-asserted-by":"crossref","first-page":"9002","DOI":"10.1039\/C9NJ00703B","article-title":"A new efficient domino approach for the synthesis of coumarin-pyrazolines as antimicrobial agents targeting bacterial alanine- ligase","volume":"43","author":"Chate","year":"2019","journal-title":"New J. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0045","doi-asserted-by":"crossref","first-page":"6","DOI":"10.22159\/ijpps.2019v11i6.32684","article-title":"Design, synthesis, molecular docking, admet studies and biological evaluation of pyrazoline incorporated 1, 2, 3-triazole benzene sulphonamides","author":"Siliveri","year":"2019","journal-title":"Int. J. Pharm. Pharm. Sci."},{"issue":"9","key":"10.1016\/j.bioorg.2021.104665_b0050","doi-asserted-by":"crossref","first-page":"3372","DOI":"10.1007\/s00044-015-1385-x","article-title":"Synthesis, molecular docking and biological evaluation of some novel tetrazolo[1,5-a]quinoline incorporated pyrazoline and isoxazoline derivatives","volume":"24","author":"Nikam","year":"2015","journal-title":"Med. Chem. Res."},{"key":"10.1016\/j.bioorg.2021.104665_b0055","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1016\/j.molstruc.2019.04.046","article-title":"Microwave assisted synthesis of chalcone and its polycyclic heterocyclic analogues as promising antibacterial agents: in vitro, in silico and DFT studies","volume":"1190","author":"Khan","year":"2019","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bioorg.2021.104665_b0060","doi-asserted-by":"crossref","first-page":"370","DOI":"10.3390\/11050370","article-title":"Synthesis and characterization of new 3,5-dinaphthyl substituted 2-pyrazolines and study of their antimicrobial activity","volume":"11","author":"McPhee","year":"2006","journal-title":"Molecules."},{"key":"10.1016\/j.bioorg.2021.104665_b0065","doi-asserted-by":"crossref","first-page":"103621","DOI":"10.1016\/j.bioorg.2020.103621","article-title":"Synthesis and in vitro investigation of novel cytotoxic pyrimidine and pyrazolopyrimidne derivatives showing apoptotic effect","volume":"96","author":"Ragab","year":"2020","journal-title":"Bioorg. Chem."},{"issue":"10","key":"10.1016\/j.bioorg.2021.104665_b0070","doi-asserted-by":"crossref","first-page":"4669","DOI":"10.1016\/j.ejmech.2010.07.028","article-title":"Synthesis, characterization, antiamoebic activity and cytotoxicity of novel series of pyrazoline derivatives bearing quinoline tail","volume":"45","author":"Hayat","year":"2010","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0075","doi-asserted-by":"crossref","first-page":"342","DOI":"10.1016\/j.ejmech.2014.12.055","article-title":"A novel series of thiazolyl\u2013pyrazoline derivatives: synthesis and evaluation of antifungal activity, cytotoxicity and genotoxicity","volume":"92","author":"Alt\u0131ntop","year":"2015","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0080","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1016\/j.steroids.2019.03.012","article-title":"Synthesis and evaluation of novel D-ring substituted steroidal pyrazolines as potential anti-inflammatory agents","volume":"146","author":"Cai","year":"2019","journal-title":"Steroids"},{"issue":"3","key":"10.1016\/j.bioorg.2021.104665_b0085","doi-asserted-by":"crossref","first-page":"492","DOI":"10.1134\/S1070363219030216","article-title":"Synthesis of new pyrazole derivatives, their anti-inflammatory and analgesic activities, and molecular docking studies","volume":"89","author":"El Shehry","year":"2019","journal-title":"Russ. J. Gen. Chem."},{"issue":"7","key":"10.1016\/j.bioorg.2021.104665_b0090","doi-asserted-by":"crossref","first-page":"717","DOI":"10.1016\/j.lwt.2004.02.008","article-title":"Effects of extraction solvent on wheat bran antioxidant activity estimation","volume":"37","author":"Zhou","year":"2004","journal-title":"LWT - Food Sci. Technol."},{"issue":"14","key":"10.1016\/j.bioorg.2021.104665_b0095","doi-asserted-by":"crossref","first-page":"11088","DOI":"10.1039\/C5RA25939H","article-title":"Isolation of proton transfer complexes containing 4-picolinium as cation and pyridine-2,6-dicarboxylate complex as anion: crystallographic and spectral investigations, antioxidant activities and molecular docking studies","volume":"6","author":"Ansari","year":"2016","journal-title":"RSC Adv."},{"key":"10.1016\/j.bioorg.2021.104665_b0100","doi-asserted-by":"crossref","first-page":"102933","DOI":"10.1016\/j.bioorg.2019.102933","article-title":"Synthesis of thymol-based pyrazolines: an effort to perceive novel potent-antimalarials","volume":"88","author":"Raghuvanshi","year":"2019","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0105","doi-asserted-by":"crossref","first-page":"476","DOI":"10.1016\/j.ejmech.2016.07.055","article-title":"4, 5-Dihydrooxazole-pyrazoline hybrids: synthesis and their evaluation as potential antimalarial agents","volume":"123","author":"Pandey","year":"2016","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0110","doi-asserted-by":"crossref","first-page":"103627","DOI":"10.1016\/j.bioorg.2020.103627","article-title":"Synthesis, structure elucidation, and in vitro pharmacological evaluation of novel polyfluoro substituted pyrazoline type sulfonamides as multi-target agents for inhibition of acetylcholinesterase and carbonic anhydrase I and II enzymes","volume":"96","author":"Yamali","year":"2020","journal-title":"Bioorg. Chem."},{"issue":"11","key":"10.1016\/j.bioorg.2021.104665_b0115","doi-asserted-by":"crossref","first-page":"5617","DOI":"10.1039\/C4NJ00938J","article-title":"Homologous 1,3,5-triarylpyrazolines: synthesis, CH\u22ef\u03c0 interactions guided self-assembly and effect of alkyloxy chain length on DNA binding properties","volume":"38","author":"Anam","year":"2014","journal-title":"New J. Chem."},{"issue":"9","key":"10.1016\/j.bioorg.2021.104665_b0120","doi-asserted-by":"crossref","first-page":"4290","DOI":"10.1039\/C4NJ00594E","article-title":"Synthesis, characterization, antibacterial, antioxidant, DNA binding and SAR study of a novel pyrazine moiety bearing 2-pyrazoline derivatives","volume":"38","author":"Kitawat","year":"2014","journal-title":"New J. Chem."},{"issue":"11","key":"10.1016\/j.bioorg.2021.104665_b0125","doi-asserted-by":"crossref","first-page":"e4523","DOI":"10.1002\/aoc.4523","article-title":"Synthesis, characterization and biological applications of some substituted pyrazoline based palladium (II) compounds","volume":"32","author":"Thakor","year":"2018","journal-title":"Appl. Organomet. Chem."},{"issue":"2","key":"10.1016\/j.bioorg.2021.104665_b0130","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1016\/j.saa.2009.01.019","article-title":"Synthesis of 1-phenyl-3-biphenyl-5-(N-ethylcarbazole-3-yl)-2-pyrazoline and its use as DNA probe, Spectrochim","volume":"73","author":"Li","year":"2009","journal-title":"Acta Part A Mol. Biomol. Spectrosc."},{"key":"10.1016\/j.bioorg.2021.104665_b0135","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1016\/j.jphotobiol.2016.08.010","article-title":"Design, synthesis, structural elucidation, pharmacological evaluation of metal complexes with pyrazoline derivatives","volume":"163","author":"Muneera","year":"2016","journal-title":"J. Photochem. Photobiol. B Biol."},{"issue":"8","key":"10.1016\/j.bioorg.2021.104665_b0140","doi-asserted-by":"crossref","first-page":"e4378","DOI":"10.1002\/aoc.4378","article-title":"Polymer complexes. LXXI. Spectroscopic studies, thermal properties, DNA binding and antimicrobial activity of polymer complexes","volume":"32","author":"Diab","year":"2018","journal-title":"Appl. Organomet. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0145","article-title":"The effect of curcuma (Curcuma xanthorrizha roxb.) extract as an adjuvant of captopril therapy on cardiac histopathology of male mice (Mus musculus) with hypertension","volume":"30","author":"Hijriani","year":"2020","journal-title":"J. Basic Clin. Physiol. Pharmacol."},{"issue":"2","key":"10.1016\/j.bioorg.2021.104665_b0150","doi-asserted-by":"crossref","first-page":"e01255","DOI":"10.1016\/j.heliyon.2019.e01255","article-title":"Design, synthesis, and pharmacology of some oxadiazole and hydroxypyrazoline hybrids bearing thiazoyl scaffold: antiproliferative activity, molecular docking and DNA binding studies","volume":"5","author":"Santosh","year":"2019","journal-title":"Heliyon"},{"key":"10.1016\/j.bioorg.2021.104665_b0155","doi-asserted-by":"crossref","first-page":"126470","DOI":"10.1016\/j.foodchem.2020.126470","article-title":"FRCD: a comprehensive food risk component database with molecular scaffold, chemical diversity, toxicity, and biodegradability analysis","volume":"318","author":"Zhang","year":"2020","journal-title":"Food Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0160","doi-asserted-by":"crossref","first-page":"109231","DOI":"10.1016\/j.cbi.2020.109231","article-title":"Biological activities of pyrazoline-indole based Re(I) carbonyls: DNA interaction, antibacterial, anticancer, ROS production, lipid peroxidation, in vivo and in vitro cytotoxicity studies","volume":"330","author":"Varma","year":"2020","journal-title":"Chem. Biol. Interact."},{"issue":"2","key":"10.1016\/j.bioorg.2021.104665_b0165","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1016\/j.cclet.2013.11.007","article-title":"The synthesis and photoactivated cytotoxicity of novel 5-phenyl-3-(2,2\u2032:5\u2032,2\u2033-terthien-5-yl)-4,5-dihydro-1H-pyrazolines","volume":"25","author":"Luo","year":"2014","journal-title":"Chinese Chem. Lett."},{"key":"10.1016\/j.bioorg.2021.104665_b0170","doi-asserted-by":"crossref","first-page":"189","DOI":"10.3390\/molecules25010189","article-title":"Identification of potential dipeptidyl peptidase (DPP)-IV inhibitors among moringa oleifera phytochemicals by virtual screening molecular docking analysis, ADME\/T-based prediction, and in vitro analyses","volume":"25","author":"Yang","year":"2020","journal-title":"Molecules."},{"key":"10.1016\/j.bioorg.2021.104665_b0175","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1016\/j.molstruc.2019.07.031","article-title":"Crystal, Hirshfeld, ADMET, drug-like and anticancer study of some newly synthesized imidazopyridine containing pyrazoline derivatives","volume":"1197","author":"Kuthyala","year":"2019","journal-title":"J. Mol. Struct."},{"issue":"1","key":"10.1016\/j.bioorg.2021.104665_b0180","doi-asserted-by":"crossref","first-page":"863","DOI":"10.1080\/14756366.2019.1593158","article-title":"SAR and molecular mechanism studies of monoamine oxidase inhibition by selected chalcone analogs","volume":"34","author":"Shalaby","year":"2019","journal-title":"J. Enzyme Inhib. Med. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0185","doi-asserted-by":"crossref","first-page":"105045","DOI":"10.1016\/j.ejps.2019.105045","article-title":"Design, synthesis and anticancer evaluation of novel 1,3-benzodioxoles and 1,4-benzodioxines","volume":"139","author":"Hassan","year":"2019","journal-title":"Eur. J. Pharm. Sci."},{"key":"10.1016\/j.bioorg.2021.104665_b0190","first-page":"243","article-title":"Small-molecule library screening by docking with PyRx","author":"Dallakyan","year":"2015","journal-title":"in"},{"key":"10.1016\/j.bioorg.2021.104665_b0195","doi-asserted-by":"crossref","first-page":"127065","DOI":"10.1016\/j.molstruc.2019.127065","article-title":"Synthesis, characterization, theoretical and molecular docking studies of mixed-ligand complexes of Cu(II), Ni(II), Co(II), Mn(II), Cr(III), UO2(II) and Cd(II)","volume":"1200","author":"El-Sonbati","year":"2020","journal-title":"J. Mol. Struct."},{"issue":"7","key":"10.1016\/j.bioorg.2021.104665_b0200","doi-asserted-by":"crossref","DOI":"10.1002\/aoc.4945","article-title":"Inner metal complexes of tetradentate Schiff base: synthesis, characterization, biological activity and molecular docking studies","volume":"33","author":"Diab","year":"2019","journal-title":"Appl. Organomet. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0205","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1016\/j.bioorg.2016.10.001","article-title":"Rahisuddin, Design, synthesis, cytotoxicity, HuTopoII\u03b1 inhibitory activity and molecular docking studies of pyrazole derivatives as potential anticancer agents","volume":"69","author":"Alam","year":"2016","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0210","doi-asserted-by":"crossref","first-page":"42717","DOI":"10.1038\/srep42717","article-title":"SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. Rep."},{"key":"10.1016\/j.bioorg.2021.104665_b0215","doi-asserted-by":"crossref","first-page":"884","DOI":"10.3390\/ijms20040884","article-title":"Identification and evaluation of inhibitors of lipase from malassezia restricta using virtual high-throughput screening and molecular dynamics studies","volume":"20","author":"Ali","year":"2019","journal-title":"Int. J. Mol. Sci."},{"issue":"8","key":"10.1016\/j.bioorg.2021.104665_b0220","doi-asserted-by":"crossref","first-page":"2179","DOI":"10.1080\/07391102.2018.1479310","article-title":"High throughput screening, docking, and molecular dynamics studies to identify potential inhibitors of human calcium\/calmodulin-dependent protein kinase IV","volume":"37","author":"Beg","year":"2019","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.bioorg.2021.104665_b0225","doi-asserted-by":"crossref","first-page":"1297","DOI":"10.1016\/j.ijbiomac.2018.09.089","article-title":"Elucidation of interaction mechanism of ellagic acid to the integrin linked kinase","volume":"122","author":"Gulzar","year":"2019","journal-title":"Int. J. Biol. Macromol."},{"issue":"7","key":"10.1016\/j.bioorg.2021.104665_b0230","doi-asserted-by":"crossref","first-page":"1813","DOI":"10.1080\/07391102.2018.1468282","article-title":"Identification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4)","volume":"37","author":"Mohammad","year":"2019","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.bioorg.2021.104665_b0235","doi-asserted-by":"crossref","first-page":"2580","DOI":"10.1016\/j.ijbiomac.2017.10.143","article-title":"Investigation of molecular mechanism of recognition between citral and MARK4: a newer therapeutic approach to attenuate cancer cell progression","volume":"107","author":"Naz","year":"2018","journal-title":"Int. J. Biol. Macromol."},{"issue":"16","key":"10.1016\/j.bioorg.2021.104665_b0240","doi-asserted-by":"crossref","first-page":"1701","DOI":"10.1002\/jcc.20291","article-title":"GROMACS: fast, flexible, and free","volume":"26","author":"Van Der Spoel","year":"2005","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0245","doi-asserted-by":"crossref","first-page":"1355","DOI":"10.1107\/S0907444904011679","article-title":"PRODRG : a tool for high-throughput crystallography of protein\u2013ligand complexes","volume":"60","author":"Schuttelkopf","year":"2004","journal-title":"Acta Crystallogr. Sect. D Biol. Crystallogr."},{"issue":"42","key":"10.1016\/j.bioorg.2021.104665_b0250","doi-asserted-by":"crossref","first-page":"13291","DOI":"10.1021\/jp4037217","article-title":"Structure and dynamics of urea\/water mixtures investigated by vibrational spectroscopy and molecular dynamics simulation","volume":"117","author":"Carr","year":"2013","journal-title":"J. Phys. Chem. B."},{"issue":"12","key":"10.1016\/j.bioorg.2021.104665_b0255","doi-asserted-by":"crossref","first-page":"4654","DOI":"10.1529\/biophysj.107.125799","article-title":"Urea and guanidinium chloride denature protein L in different ways in molecular dynamics simulations","volume":"94","author":"Camilloni","year":"2008","journal-title":"Biophys. J."},{"key":"10.1016\/j.bioorg.2021.104665_b0260","doi-asserted-by":"crossref","first-page":"208","DOI":"10.1016\/j.ijbiomac.2017.12.164","article-title":"Mechanistic insights into the urea-induced denaturation of kinase domain of human integrin linked kinase","volume":"111","author":"Syed","year":"2018","journal-title":"Int. J. Biol. Macromol."},{"issue":"6","key":"10.1016\/j.bioorg.2021.104665_b0265","doi-asserted-by":"crossref","first-page":"1205","DOI":"10.1080\/07391102.1999.10508328","article-title":"Molecular dynamics simulations of a protein-protein dimer: particle-mesh ewald electrostatic model yields far superior results to standard cutoff model","volume":"16","author":"de Souza","year":"1999","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.bioorg.2021.104665_b0270","doi-asserted-by":"crossref","first-page":"1171","DOI":"10.1016\/j.ijbiomac.2020.05.168","article-title":"Mechanistic insights into the urea-induced denaturation of a non-seleno thiol specific antioxidant human peroxiredoxin 6","volume":"161","author":"Qausain","year":"2020","journal-title":"Int. J. Biol. Macromol."},{"key":"10.1016\/j.bioorg.2021.104665_b0275","doi-asserted-by":"crossref","first-page":"1015","DOI":"10.1016\/j.ijbiomac.2019.02.107","article-title":"An In Vitro elucidation of the antiaggregatory potential of Diosminover thermally induced unfolding of hen egg white lysozyme; a preventive quest for lysozyme amyloidosis","volume":"129","author":"Furkan","year":"2019","journal-title":"Int. J. Biol. Macromol."},{"issue":"3","key":"10.1016\/j.bioorg.2021.104665_b0280","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1007\/s10534-007-9119-2","article-title":"Template synthesis of novel carboxamide dinuclear copper (II) complex: spectral characterization and reactivity towards calf-thymus DNA","volume":"21","author":"Mathur","year":"2008","journal-title":"BioMetals"},{"key":"10.1016\/j.bioorg.2021.104665_b0285","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/j.saa.2017.01.037","article-title":"Investigation of the complex structure, comparative DNA-binding and DNA cleavage of two water-soluble mono-nuclear lanthanum(III) complexes and cytotoxic activity of chitosan-coated magnetic nanoparticles as drug delivery for the complexes","volume":"178","author":"Asadi","year":"2017","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"10.1016\/j.bioorg.2021.104665_b0290","doi-asserted-by":"crossref","first-page":"7511","DOI":"10.1039\/C9NJ00228F","article-title":"A combined experimental and theoretical approach to investigate the structure, magnetic properties and DNA binding affinity of a homodinuclear Cu (ii) complex","volume":"43","author":"Ahamad","year":"2019","journal-title":"New J. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0295","doi-asserted-by":"crossref","first-page":"e4207","DOI":"10.1002\/aoc.4207","article-title":"Polymer complexes. LXIX. Some divalent metal(II) polymer complexes of potentially bidentate monomer N-[4-(5-methyl-isoxazol-3-ylsulfamoyl)-phenyl]-acrylamide: synthesis, spectroscopic characterization, thermal properties, antimicrobial agents and DNA stud","volume":"32","author":"El-Sonbati","year":"2018","journal-title":"Appl. Organomet. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0300","doi-asserted-by":"crossref","first-page":"752","DOI":"10.1016\/j.molliq.2017.05.114","article-title":"Geometrical structures, thermal properties and spectroscopic studies of Schiff base complexes: correlation between ionic radius of metal complexes and DNA binding","volume":"240","author":"Morgan","year":"2017","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.bioorg.2021.104665_b0305","doi-asserted-by":"crossref","first-page":"48","DOI":"10.1016\/j.jinorgbio.2012.08.010","article-title":"Copper(II) complexes of terpyridine derivatives: a footstep towards development of antiproliferative agent for breast cancer","volume":"117","author":"Rajalakshmi","year":"2012","journal-title":"J. Inorg. Biochem."},{"key":"10.1016\/j.bioorg.2021.104665_b0310","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/j.molliq.2016.11.047","article-title":"Thermal properties, antimicrobial activity and DNA binding of Ni(II) complexes of azo dye compounds","volume":"225","author":"El-Sonbati","year":"2017","journal-title":"J. Mol. Liq."},{"issue":"5","key":"10.1016\/j.bioorg.2021.104665_b0315","doi-asserted-by":"crossref","first-page":"e4281","DOI":"10.1002\/aoc.4281","article-title":"Synthesis, spectroscopic, thermal properties, calf thymus DNA binding and quantum chemical studies of M(II) complexes","volume":"32","author":"Morgan","year":"2018","journal-title":"Appl. Organomet. Chem."},{"issue":"2","key":"10.1016\/j.bioorg.2021.104665_b0320","doi-asserted-by":"crossref","first-page":"523","DOI":"10.1016\/j.saa.2008.01.005","article-title":"Synthesis, characterization and DNA-binding studies of 1-cyclohexyl-3-tosylurea and its Ni(II), and Cd(II) complexes, spectrochim","volume":"71","author":"Xi","year":"2008","journal-title":"Acta Part A Mol. Biomol. Spectrosc."},{"key":"10.1016\/j.bioorg.2021.104665_b0325","doi-asserted-by":"crossref","first-page":"107412","DOI":"10.1016\/j.bioelechem.2019.107412","article-title":"Electrochemical characterization and estimation of DNA-binding capacity of a series of novel ferrocene derivatives","volume":"132","author":"Pe\u0161i\u0107","year":"2020","journal-title":"Bioelectrochemistry"},{"key":"10.1016\/j.bioorg.2021.104665_b0330","doi-asserted-by":"crossref","first-page":"120","DOI":"10.1016\/j.saa.2013.08.065","article-title":"A systematic investigation on biological activities of a novel double zwitterionic Schiff base Cu(II) complex","volume":"118","author":"Thalamuthu","year":"2014","journal-title":"Spectrochim. Acta - Part A Mol. Biomol. Spectrosc."},{"key":"10.1016\/j.bioorg.2021.104665_b0335","doi-asserted-by":"crossref","first-page":"124930","DOI":"10.1016\/j.foodchem.2019.05.204","article-title":"Monitoring the antioxidant capacity in honey and fruit juices using a microfluidic device with a NaHCO3-H2O2-Co2+ chemiluminescence reaction","volume":"297","author":"Iranifam","year":"2019","journal-title":"Food Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0340","doi-asserted-by":"crossref","first-page":"854","DOI":"10.1016\/j.freeradbiomed.2020.01.185","article-title":"Natural ingredients-derived antioxidants attenuate H2O2-induced oxidative stress and have chondroprotective effects on human osteoarthritic chondrocytes via Keap1\/Nrf2 pathway","volume":"152","author":"Yang","year":"2020","journal-title":"Free Radic. Biol. Med."},{"key":"10.1016\/j.bioorg.2021.104665_b0345","doi-asserted-by":"crossref","first-page":"1812","DOI":"10.1002\/jhet.2768","volume":"54","author":"Alam","year":"2017","journal-title":"J. Heterocycl. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0350","doi-asserted-by":"crossref","first-page":"722","DOI":"10.1016\/j.ejmech.2018.07.044","article-title":"Novel nicotinoyl pyrazoline derivates bearing N-methyl indole moiety as antitumor agents: design, synthesis and evaluation","volume":"156","author":"Chen","year":"2018","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0355","doi-asserted-by":"crossref","first-page":"367","DOI":"10.1016\/j.ejmech.2018.04.062","article-title":"Structure-based lead optimization to improve antiviral potency and ADMET properties of phenyl-1H-pyrrole-carboxamide entry inhibitors targeted to HIV-1 gp120","volume":"154","author":"Curreli","year":"2018","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0360","first-page":"147","article-title":"Bioavailability prediction of phytochemicals present in Calotropis procera (Aiton) R. Br. by using Swiss-ADME tool","volume":"131","author":"Tripathi","year":"2019","journal-title":"WSN."},{"key":"10.1016\/j.bioorg.2021.104665_b0365","doi-asserted-by":"crossref","first-page":"111960","DOI":"10.1016\/j.ejmech.2019.111960","article-title":"Antitumor agents 7. Synthesis, antiproliferative activity and molecular modeling of new l-lysine-conjugated pyridophenoxazinones as potent DNA-binding ligands and topoisomerase II\u03b1 inhibitors","volume":"187","author":"Pedatella","year":"2020","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0370","doi-asserted-by":"crossref","first-page":"111845","DOI":"10.1016\/j.ejmech.2019.111845","article-title":"Synthesis, antiproliferative activity and DNA\/RNA-binding properties of mono- and bis-(1,2,3-triazolyl)-appended benzimidazo[1,2-a]quinoline derivatives","volume":"185","author":"Me\u0161\u010di\u0107 Macan","year":"2020","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.bioorg.2021.104665_b0375","doi-asserted-by":"crossref","first-page":"127905","DOI":"10.1016\/j.molstruc.2020.127905","article-title":"Facile synthesis of chalcone derivatives as antibacterial agents: synthesis, DNA binding, molecular docking, DFT and antioxidant studies","volume":"1208","author":"Arif","year":"2020","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bioorg.2021.104665_b0380","doi-asserted-by":"crossref","first-page":"1563","DOI":"10.1016\/j.ejmech.2017.10.054","article-title":"Design, synthesis and biological evaluation of new \u03b2-carboline-bisindole compounds as DNA binding, photocleavage agents and topoisomerase I inhibitors","volume":"143","author":"Kovvuri","year":"2018","journal-title":"Eur. J. Med. Chem."},{"issue":"2","key":"10.1016\/j.bioorg.2021.104665_b0385","doi-asserted-by":"crossref","first-page":"1445","DOI":"10.1007\/s10973-016-5555-y","article-title":"Rabbani, Calorimetric and spectroscopic binding studies of amoxicillin with human serum albumin","volume":"127","author":"Yasmeen","year":"2017","journal-title":"J. Therm. Anal. Calorim."},{"issue":"2","key":"10.1016\/j.bioorg.2021.104665_b0390","doi-asserted-by":"crossref","first-page":"522","DOI":"10.1039\/C4MB00636D","article-title":"Multi-spectroscopic and molecular modelling studies on the interaction of esculetin with calf thymus DNA","volume":"11","author":"Sarwar","year":"2015","journal-title":"Mol. Biosyst."}],"container-title":["Bioorganic Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045206821000419?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045206821000419?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,9,23]],"date-time":"2025-09-23T08:14:40Z","timestamp":1758615280000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0045206821000419"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,3]]},"references-count":78,"alternative-id":["S0045206821000419"],"URL":"https:\/\/doi.org\/10.1016\/j.bioorg.2021.104665","relation":{},"ISSN":["0045-2068"],"issn-type":[{"value":"0045-2068","type":"print"}],"subject":[],"published":{"date-parts":[[2021,3]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Pyrazoline analogs as potential anticancer agents and their apoptosis, molecular docking, MD simulation, DNA binding and antioxidant studies","name":"articletitle","label":"Article Title"},{"value":"Bioorganic Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.bioorg.2021.104665","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2021 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"104665"}}