{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,5]],"date-time":"2026-11-05T23:17:48Z","timestamp":1793920668864,"version":"4.8.0"},"reference-count":89,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100002383","name":"King Saud University","doi-asserted-by":"publisher","award":["RSP2025R143"],"award-info":[{"award-number":["RSP2025R143"]}],"id":[{"id":"10.13039\/501100002383","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001407","name":"Department of Biotechnology, Ministry of Science and Technology, India","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001407","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Biochemical and Biophysical Research Communications"],"published-print":{"date-parts":[[2025,5]]},"DOI":"10.1016\/j.bbrc.2025.151781","type":"journal-article","created":{"date-parts":[[2025,4,9]],"date-time":"2025-04-09T04:39:34Z","timestamp":1744173574000},"page":"151781","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":34,"special_numbering":"C","title":["The role of biochemical and biophysical properties, molecular docking and dynamics studies on azelastine"],"prefix":"10.1016","volume":"763","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8665-0519","authenticated-orcid":false,"given":"Natarajan","family":"Elangovan","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Natarajan","family":"Arumugam","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anandaraj","family":"Pennamuthiriyan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anuj","family":"Garg","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Venketesh","family":"Sivaramakrishnan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Subbarao","family":"Kanchi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Madhappan","family":"Santhamoorthy","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.bbrc.2025.151781_bib1","doi-asserted-by":"crossref","first-page":"1009","DOI":"10.2147\/TCRM.S3229","article-title":"Effectiveness of twice daily azelastine nasal spray in patients with seasonal allergic rhinitis","volume":"4","author":"Horak","year":"2008","journal-title":"Therapeut. Clin. Risk Manag."},{"key":"10.1016\/j.bbrc.2025.151781_bib2","doi-asserted-by":"crossref","first-page":"2441","DOI":"10.1185\/030079907X226302","article-title":"Azelastine hydrochloride: a review of pharmacology, pharmacokinetics, clinical efficacy and tolerability","volume":"23","author":"Bernstein","year":"2007","journal-title":"Curr. Med. Res. Opin."},{"key":"10.1016\/j.bbrc.2025.151781_bib3","doi-asserted-by":"crossref","first-page":"275","DOI":"10.1002\/alr.20065","article-title":"Efficacy and safety of azelastine 0.15\\% nasal spray administered once daily in patients with allergy to Texas mountain cedar pollen","volume":"1","author":"Howland","year":"2011","journal-title":"Int. Forum Allergy \\& Rhinol."},{"key":"10.1016\/j.bbrc.2025.151781_bib4","doi-asserted-by":"crossref","first-page":"186","DOI":"10.4103\/jfcm.JFCM_103_20","article-title":"Comparative study of the efficacy and safety of intranasal azelastine hydrochloride and fluticasone furoate in the treatment of allergic rhinitis","volume":"27","author":"Chennakeshavaraju","year":"2020","journal-title":"J. Family Community Med."},{"key":"10.1016\/j.bbrc.2025.151781_bib5","doi-asserted-by":"crossref","first-page":"972","DOI":"10.1016\/0091-6749(94)90115-5","article-title":"A dose-ranging study of the efficacy and safety of azelastine nasal spray in the treatment of seasonal allergic rhinitis with an acute model","volume":"94","author":"Weiler","year":"1994","journal-title":"J. Allergy Clin. Immunol."},{"key":"10.1016\/j.bbrc.2025.151781_bib6","first-page":"1","article-title":"Combination of 0.05% Azelastine and 0.1% Tacrolimus Eye Drops in Children With Vernal Keratoconjunctivitis: A Prospective Study","volume":"8","author":"Chen","year":"2021","journal-title":"Front. Med."},{"key":"10.1016\/j.bbrc.2025.151781_bib7","doi-asserted-by":"crossref","first-page":"1218","DOI":"10.1016\/S0091-6749(96)70188-4","article-title":"An evaluation of the efficacy and safety of azelastine in patients with chronic asthma Azelastine-Asthma Study Group","volume":"97","author":"Kemp","year":"1996","journal-title":"J. Allergy Clin. Immunol."},{"key":"10.1016\/j.bbrc.2025.151781_bib8","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2024.137570","article-title":"Solvent role in molecular structure level, structural and topology investigations, molecular docking and antimicrobial activity studies on sulpha drug derivative","volume":"1303","author":"Elangovan","year":"2024","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib9","doi-asserted-by":"crossref","DOI":"10.1016\/j.jics.2023.100910","article-title":"(E)-4-((4-chlorobenzylidene)amino)-N-(thiazole-2yl) benzenesulfonamide: Synthesis, characterization and electronic structure theory and docking studies","volume":"100","author":"Thilagavathi","year":"2023","journal-title":"J. Indian Chem. Soc."},{"key":"10.1016\/j.bbrc.2025.151781_bib10","doi-asserted-by":"crossref","first-page":"1278","DOI":"10.1002\/asia.201801805","article-title":"Synthesis and Investigation of Phthalazinones as Antitubercular Agents","volume":"14","author":"Santoso","year":"2019","journal-title":"Chem. \u2013 An Asian J."},{"key":"10.1016\/j.bbrc.2025.151781_bib11","doi-asserted-by":"crossref","first-page":"980","DOI":"10.1590\/S1517-83822011000300018","article-title":"In vitro antibacterial activity of some antihistaminics belonging to different groups against multi-drug resistant clinical isolates","volume":"42","author":"El-Nakeeb","year":"2011","journal-title":"Brazilian J. Microbiol. [Publication Brazilian Soc. Microbiol."},{"key":"10.1016\/j.bbrc.2025.151781_bib12","doi-asserted-by":"crossref","first-page":"1078","DOI":"10.1002\/cmdc.201600085","article-title":"Triazolophthalazines: Easily Accessible Compounds with Potent Antitubercular Activity","volume":"11","author":"Veau","year":"2016","journal-title":"ChemMedChem"},{"key":"10.1016\/j.bbrc.2025.151781_bib13","doi-asserted-by":"crossref","first-page":"3080","DOI":"10.1128\/IAI.70.6.3080-3084.2002","article-title":"Construction and Phenotypic Characterization of an Auxotrophic Mutant of Mycobacterium tuberculosis Defective in l-Arginine Biosynthesis","volume":"70","author":"G","year":"2002","journal-title":"Infect. Immun."},{"key":"10.1016\/j.bbrc.2025.151781_bib14","doi-asserted-by":"crossref","first-page":"1987","DOI":"10.1002\/jcc.10325","article-title":"Tork: Conformational analysis method for molecules and complexes","volume":"24","author":"Chang","year":"2003","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.bbrc.2025.151781_bib15","series-title":"Gaussian 09, Revision B.01, Gaussian 09, Revis. B.01","first-page":"1","author":"Frisch","year":"2009"},{"key":"10.1016\/j.bbrc.2025.151781_bib16","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2022.133390","article-title":"A novel copper (II) complex containing pyrimidine-4-carboxylic acid: Synthesis, crystal structure, DFT studies, and molecular docking","volume":"1265","author":"Vural","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib17","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.bbrc.2025.151781_bib18","article-title":"Electrocatalytic rate constants from DFT simulations and theoretical models: Learning from each other","volume":"36","author":"Dom\u00ednguez-Flores","year":"2022","journal-title":"Curr. Opin. Electrochem."},{"key":"10.1016\/j.bbrc.2025.151781_bib19","doi-asserted-by":"crossref","first-page":"3491","DOI":"10.1016\/j.csbj.2021.06.006","article-title":"A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis","volume":"19","author":"Gupta","year":"2021","journal-title":"Comput. Struct. Biotechnol. J."},{"key":"10.1016\/j.bbrc.2025.151781_bib20","doi-asserted-by":"crossref","first-page":"W363","DOI":"10.1093\/nar\/gky473","article-title":"CASTp 3.0: computed atlas of surface topography of proteins","volume":"46","author":"Tian","year":"2018","journal-title":"Nucleic Acids Res"},{"key":"10.1016\/j.bbrc.2025.151781_bib21","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.bbrc.2025.151781_bib22","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1002\/jcc.540050204","article-title":"An approach to computing electrostatic charges for molecules","volume":"5","author":"Singh","year":"1984","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.bbrc.2025.151781_bib23","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1007\/BF00124402","article-title":"Flexible ligand docking using a genetic algorithm","volume":"9","author":"Oshiro","year":"1995","journal-title":"J. Comput. Aided. Mol. Des."},{"key":"10.1016\/j.bbrc.2025.151781_bib24","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"Gromacs: High performance molecular simulations through multi-level parallelism from laptops to supercomputers","volume":"1\u20132","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"10.1016\/j.bbrc.2025.151781_bib25","doi-asserted-by":"crossref","first-page":"712","DOI":"10.1002\/prot.21123","article-title":"Comparison of multiple Amber force fields and development of improved protein backbone parameters","volume":"65","author":"Hornak","year":"2006","journal-title":"Proteins Struct. Funct. Bioinforma."},{"key":"10.1016\/j.bbrc.2025.151781_bib26","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development and testing of a general amber force field","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.bbrc.2025.151781_bib27","doi-asserted-by":"crossref","first-page":"6269","DOI":"10.1021\/j100308a038","article-title":"The missing term in effective pair potentials","volume":"91","author":"Berendsen","year":"1987","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.bbrc.2025.151781_bib28","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular dynamics with coupling to an external bath","volume":"81","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.bbrc.2025.151781_bib29","doi-asserted-by":"crossref","first-page":"7182","DOI":"10.1063\/1.328693","article-title":"Polymorphic transitions in single crystals: A new molecular dynamics method","volume":"52","author":"Parrinello","year":"1981","journal-title":"J. Appl. Phys."},{"key":"10.1016\/j.bbrc.2025.151781_bib30","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","article-title":"Particle mesh Ewald: An N\u22c5log(N) method for Ewald sums in large systems","volume":"98","author":"Darden","year":"1993","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.bbrc.2025.151781_bib33","doi-asserted-by":"crossref","first-page":"4072","DOI":"10.1080\/07391102.2023.2218939","article-title":"Computational analysis of sodium-dependent phosphate transporter SLC20A1\/PiT1 gene identifies missense variations C573F, and T58A as high-risk deleterious SNPs","volume":"42","author":"Siva Sankari","year":"2024","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.bbrc.2025.151781_bib34","doi-asserted-by":"crossref","first-page":"13045","DOI":"10.1039\/C6NR02963A","article-title":"pH controlled gating of toxic protein pores by dendrimers","volume":"8","author":"Mandal","year":"2016","journal-title":"Nanoscale"},{"key":"10.1016\/j.bbrc.2025.151781_bib35","doi-asserted-by":"crossref","first-page":"12990","DOI":"10.1021\/acs.jpcb.5b07124","article-title":"Molecular Dynamics Study of the Structure, Flexibility, and Hydrophilicity of PETIM Dendrimers: A Comparison with PAMAM Dendrimers","volume":"119","author":"Kanchi","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.bbrc.2025.151781_bib36","doi-asserted-by":"crossref","first-page":"3825","DOI":"10.1021\/acs.jctc.8b00119","article-title":"Dendrimer Interactions with Lipid Bilayer: Comparison of Force Field and Effect of Implicit vs Explicit Solvation","volume":"14","author":"Kanchi","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.bbrc.2025.151781_bib37","doi-asserted-by":"crossref","first-page":"8632","DOI":"10.1039\/C5SM02029H","article-title":"Estimation of activation energy for electroporation and pore growth rate in liquid crystalline and gel phases of lipid bilayers using molecular dynamics simulations","volume":"11","author":"Majhi","year":"2015","journal-title":"Soft Matter"},{"key":"10.1016\/j.bbrc.2025.151781_bib38","doi-asserted-by":"crossref","first-page":"7577","DOI":"10.1039\/C4SM01112K","article-title":"A new microscopic insight into membrane penetration and reorganization by PETIM dendrimers","volume":"10","author":"Bhattacharya","year":"2014","journal-title":"Soft Matter"},{"key":"10.1016\/j.bbrc.2025.151781_bib31","doi-asserted-by":"crossref","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","article-title":"LINCS: A Linear Constraint Solver for Molecular Simulations","volume":"18","author":"Hess","year":"1997","journal-title":"J Comput Chem"},{"key":"10.1016\/j.bbrc.2025.151781_bib39","doi-asserted-by":"crossref","DOI":"10.1016\/j.polymdegradstab.2022.110131","article-title":"How formaldehyde affects the thermo-oxidative and photo-oxidative mechanism of polypropylene: A DFT\/TD-DFT study","volume":"205","author":"Meng","year":"2022","journal-title":"Polym. Degrad. Stab."},{"key":"10.1016\/j.bbrc.2025.151781_bib40","doi-asserted-by":"crossref","DOI":"10.1016\/j.jics.2022.100570","article-title":"Investigate oxoazolidine-2,4-dione based eutectic mixture via DFT calculations and SAR","volume":"99","author":"Singh Raman","year":"2022","journal-title":"J. Indian Chem. Soc."},{"key":"10.1016\/j.bbrc.2025.151781_bib41","doi-asserted-by":"crossref","DOI":"10.1016\/j.poly.2022.116043","article-title":"Methoxyl-substituted phosphine ligand properties and a case study of formation adducts to indium(III) bromide by DFT calculations","volume":"225","author":"Yang","year":"2022","journal-title":"Polyhedron"},{"key":"10.1016\/j.bbrc.2025.151781_bib42","doi-asserted-by":"crossref","first-page":"2232","DOI":"10.1021\/acs.organomet.8b00223","article-title":"Mono- and Diplatinum Polyynediyl Complexes as Potential Push\u2013Pull Chromophores: Synthesis, Characterization, TD-DFT Modeling, and Photophysical and NLO Properties","volume":"37","author":"Gauthier","year":"2018","journal-title":"Organometallics"},{"key":"10.1016\/j.bbrc.2025.151781_bib32","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/07391102.2024.2317981","article-title":"Synthesis, topology, molecular docking and dynamics studies of o -phenylenediamine derivative","author":"Sankar Ganesan","year":"2024","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.bbrc.2025.151781_bib43","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2021.117980","article-title":"Substituent effects on the mesogenic benzylidenes of 4-methylaniline: Synthesis, characterization, DFT, NLO, photophysical, molecular docking, and antibacterial studies","volume":"347","author":"Irudaya Jothi","year":"2022","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.bbrc.2025.151781_bib44","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1016\/j.molstruc.2013.11.037","article-title":"Spectroscopic and molecular structure investigation of 2-furanacrylic acid monomer and dimer using HF and DFT methods","volume":"1059","author":"Ghalla","year":"2014","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib45","doi-asserted-by":"crossref","first-page":"444","DOI":"10.1016\/j.dyepig.2017.08.047","article-title":"Synthesis and characterization of new second-order NLO chromophores containing the isomeric indolizine moiety for electro-optical materials","volume":"147","author":"Kalinin","year":"2017","journal-title":"Dye. Pigment."},{"key":"10.1016\/j.bbrc.2025.151781_bib46","doi-asserted-by":"crossref","DOI":"10.1016\/j.heliyon.2020.e05329","article-title":"Synthesis opto-electronic characterization and NLO evaluation of 6-methyl 5-nitro Uracil crystal using XRD, spectroscopic and theoretical tools","volume":"6","author":"Sooryakala","year":"2020","journal-title":"Heliyon"},{"key":"10.1016\/j.bbrc.2025.151781_bib47","doi-asserted-by":"crossref","DOI":"10.1016\/j.jelechem.2022.116669","article-title":"Electrochemical behaviour of 2,2\u2032-bibenzimidazoles: Voltammetric, in situ UV\u2013vis- and EPR-spectroelectrochemical and computational studies","volume":"921","author":"Kagilev","year":"2022","journal-title":"J. Electroanal. Chem."},{"key":"10.1016\/j.bbrc.2025.151781_bib48","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2021.116492","article-title":"Insight into the corrosion inhibition of novel macromolecular epoxy resin as highly efficient inhibitor for carbon steel in acidic mediums: Synthesis, characterization, electrochemical techniques, AFM\/UV\u2013Visible and computational investigations","volume":"337","author":"Hsissou","year":"2021","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.bbrc.2025.151781_bib49","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.130933","article-title":"Novel Isoxazolone Based Azo Dyes: Synthesis, Characterization, Computational, Solvatochromic UV-Vis Absorption and Biological Studies","volume":"1244","author":"B","year":"2021","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib50","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2022.133374","article-title":"Quantum computational, spectroscopic (FT-IR, NMR and UV\u2013Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2,6-dicarbonyl dichloride","volume":"1265","author":"Manhas","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib51","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.132032","article-title":"Comparative spectral (FT-IR, FT-Raman, UV) investigations, HOMO\u2013LUMO, NBO and in-silico docking analysis of Nikethamide, niazid and 2-Mercaptonicotinic acid","volume":"1252","author":"Karpagakalyaani","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib52","article-title":"Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies","volume":"1198","author":"Fazilath","year":"2021","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.bbrc.2025.151781_bib53","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.132285","article-title":"Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties","volume":"1253","author":"Janeoo","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib54","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2022.134213","article-title":"Design of highly stable thermally activated delayed fluorescence emitters via the overlap degree of HOMO-LUMO distributions","volume":"1272","author":"Gao","year":"2023","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib55","doi-asserted-by":"crossref","first-page":"378","DOI":"10.1016\/j.ensm.2021.02.022","article-title":"High-rate aqueous zinc-organic battery achieved by lowering HOMO\/LUMO of organic cathode","volume":"37","author":"Ye","year":"2021","journal-title":"Energy Storage Mater"},{"key":"10.1016\/j.bbrc.2025.151781_bib56","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2021.117977","article-title":"An extensive investigation on supramolecular assembly of a drug (MEP) with \u03b2CD for innovative applications","volume":"344","author":"Ghosh","year":"2021","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.bbrc.2025.151781_bib57","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1016\/j.molstruc.2019.04.093","article-title":"A proton transfer compound template phenylethylamine: Synthesis, a collective experimental and theoretical investigations","volume":"1191","author":"Gatfaoui","year":"2019","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib58","article-title":"Dataset of theoretical Molecular Electrostatic Potential (MEP), Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) band gap and experimental cole-cole plot of 4-(ortho-, meta- and para-fluorophenyl)thiosemicarbazide isomers","volume":"32","author":"Silvarajoo","year":"2020","journal-title":"Data Br"},{"key":"10.1016\/j.bbrc.2025.151781_bib59","doi-asserted-by":"crossref","DOI":"10.1016\/j.heliyon.2020.e04976","article-title":"Heliyon Investigations on 2- (4-Cyanophenylamino) acetic acid by FT-IR , FT-Raman , NMR and UV-Vis spectroscopy , DFT (NBO , HOMO-LUMO , MEP and Fukui function) and molecular docking studies","volume":"6","author":"Rahuman","year":"2020","journal-title":"Heliyon"},{"key":"10.1016\/j.bbrc.2025.151781_bib60","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2022.134072","article-title":"Structural and optical properties of salicyl-N-methyl-4-stilbazolium tosylate: Thermal, DFT, MEP and Hirshfeld surface analysis","volume":"1271","author":"Sundari","year":"2023","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib61","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2022.132729","article-title":"Synthesis, spectroscopic (13C\/1H-NMR, FT-IR) investigations, quantum chemical modelling (FMO, MEP, NBO analysis), and antioxidant activity of the bis-benzimidazole molecule","volume":"1259","author":"Ouaket","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib62","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2022.113890","article-title":"Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate","volume":"1217","author":"Vennila","year":"2022","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.bbrc.2025.151781_bib63","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2022.133972","article-title":"Theoretical vibrational spectroscopy (FT-IR), PED and DFT calculations of chromones and thiochromones","volume":"1270","author":"Elkaeed","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib64","doi-asserted-by":"crossref","first-page":"539","DOI":"10.1016\/j.saa.2014.11.078","article-title":"The spectroscopic (FT-IR, UV\u2013vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile","volume":"139","author":"Demircio\u011flu","year":"2015","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"10.1016\/j.bbrc.2025.151781_bib65","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2021.113296","article-title":"HOMO-LUMO, NCI, stability, Fukui function and hole \u2013 Electron analyses of tolcapone","volume":"1202","author":"Isravel","year":"2021","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.bbrc.2025.151781_bib66","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/S0166-1280(00)00642-4","article-title":"Nucleophilic reactivity of the nitroso group. Fukui function DFT calculations for nitrosobenzene and 2-methyl-2-nitrosopropane","volume":"538","author":"Pilepi\u0107","year":"2001","journal-title":"J. Mol. Struct. THEOCHEM"},{"key":"10.1016\/j.bbrc.2025.151781_bib67","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1016\/j.molstruc.2016.10.064","article-title":"Quantum mechanical and spectroscopic (FT-IR, FT-Raman,1H,13C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies","volume":"1130","author":"Pandey","year":"2017","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib68","doi-asserted-by":"crossref","first-page":"604","DOI":"10.1016\/j.saa.2014.04.058","article-title":"Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV\u2013Visible) study, potential energy surface scan, Fukui function analysis and HOMO\u2013LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods","volume":"130","author":"Saravanan","year":"2014","journal-title":"Spectrochim. Acta Part A Mol. Biomol. Spectrosc."},{"key":"10.1016\/j.bbrc.2025.151781_bib69","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.131691","article-title":"Diverse coordination of isoniazid hydrazone Schiff base ligand towards iron(III): Synthesis, characterization, SC-XRD, HSA, QTAIM, MEP, NCI, NBO and DFT study","volume":"1250","author":"Kargar","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib70","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1016\/j.molstruc.2013.01.014","article-title":"Synthesis and characterization of an anticoagulant 4-hydroxy-1-thiocoumarin by FTIR, FT-Raman, NMR, DFT, NBO and HOMO\u2013LUMO analysis","volume":"1037","author":"Arjunan","year":"2013","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib71","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2022.118531","article-title":"Schiff base (Z)-4-((furan-2-ylmethylene)amino) benzenesulfonamide: Synthesis, solvent interactions through hydrogen bond, structural and spectral properties, quantum chemical modeling and biological studies","volume":"350","author":"Manivel","year":"2022","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.bbrc.2025.151781_bib72","doi-asserted-by":"crossref","DOI":"10.1016\/j.poly.2022.115875","article-title":"Synthesis and structural characterization of the first stable cycloheptatrienyl metal complexes bearing a CF3 moiety. DFT investigations of structures, energetics, NBO charges, and frontier MOs of W-CF3 and Mo-CF3 with \u03b77-C7H7 and \u03b75-C5H5","volume":"221","author":"Douvris","year":"2022","journal-title":"Polyhedron"},{"key":"10.1016\/j.bbrc.2025.151781_bib73","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1016\/j.molstruc.2013.06.013","article-title":"Synthesis, characterization, AIM and NBO analysis of HMX\/DMI cocrystal explosive","volume":"1048","author":"Lin","year":"2013","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib74","doi-asserted-by":"crossref","DOI":"10.1016\/j.inoche.2023.111019","article-title":"Photoluminescence property and solvation studies on sulfonamide ; Synthesis , structural , topological analysis , antimicrobial activity and molecular docking studies","volume":"155","author":"Elangovan","year":"2023","journal-title":"Inorg. Chem. Commun."},{"key":"10.1016\/j.bbrc.2025.151781_bib75","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/j.molstruc.2016.02.062","article-title":"Synthesis, molecular structure, spectroscopic characterization, NBO, NLO and NPA analysis and in vitro cytotoxicity study of 3-chloro-N-(4-sulfamoylphenethyl)propanamide with experimental and computational study","volume":"1114","author":"Durgun","year":"2016","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib76","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.130999","article-title":"A combined experimental and quantum chemical study on molecular structure, spectroscopic properties and biological activity of anti-inflammatory Glucocorticosteroid drug, Dexamethasone","volume":"1245","author":"Soumya","year":"2021","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib77","doi-asserted-by":"crossref","DOI":"10.1016\/j.jics.2022.100835","article-title":"Journal of the Indian Chemical Society Synthesis , computational , molecular docking studies and photophysical amino) benzenesulfonamide","volume":"100","author":"Thilagavathi","year":"2023","journal-title":"J. Indian Chem. Soc."},{"key":"10.1016\/j.bbrc.2025.151781_bib78","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.131388","article-title":"Exploring the antibacterial activity of 1, 2 diaminoethane hexanedionic acid by spectroscopic, electronic, ELF, LOL, RDG analysis and molecular docking studies using DFT method","volume":"1247","author":"Vincy","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib79","doi-asserted-by":"crossref","DOI":"10.1016\/j.jksus.2022.102350","article-title":"Hydrogen bonds interactions in biuret-water clusters: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NLO analysis","volume":"34","author":"Kazachenko","year":"2022","journal-title":"J. King Saud Univ. - Sci."},{"key":"10.1016\/j.bbrc.2025.151781_bib80","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.132273","article-title":"Spectroscopic and quantum chemical computation on molecular structure, AIM, ELF, RDG, NCI, and NLO activity of 4-VINYL benzoic acid: A DFT approach","volume":"1253","author":"Sukanya","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib81","doi-asserted-by":"crossref","DOI":"10.1016\/j.jics.2022.100824","article-title":"Journal of the Indian Chemical Society Synthesis , computational , experimental antimicrobial activities and theoretical molecular docking studies of","volume":"100","author":"Jayachitra","year":"2023","journal-title":"J. Indian Chem. Soc."},{"key":"10.1016\/j.bbrc.2025.151781_bib82","doi-asserted-by":"crossref","DOI":"10.1016\/j.heliyon.2021.e07061","article-title":"Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile","volume":"7","author":"Arulaabaranam","year":"2021","journal-title":"Heliyon"},{"key":"10.1016\/j.bbrc.2025.151781_bib83","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2022.134140","article-title":"Structural insights, spectral, fluorescence, Z-scan, C-H\u2026O\/N-H\u2026O hydrogen bonding and AIM, RDG, ELF, LOL, FUKUI analysis, NLO activity of N-2(Methoxy phenyl) acetamide","volume":"1272","author":"Pramila","year":"2023","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib84","doi-asserted-by":"crossref","DOI":"10.1016\/j.cdc.2021.100701","article-title":"Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one","volume":"33","author":"SangeethaMargreat","year":"2021","journal-title":"Chem. Data Collect."},{"key":"10.1016\/j.bbrc.2025.151781_bib85","doi-asserted-by":"crossref","DOI":"10.1016\/j.heliyon.2021.e08204","article-title":"Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study","volume":"7","author":"Medimagh","year":"2021","journal-title":"Heliyon"},{"key":"10.1016\/j.bbrc.2025.151781_bib86","doi-asserted-by":"crossref","DOI":"10.1016\/j.ica.2022.121361","article-title":"Inorganica Chimica Acta Synthesis , Hirshfeld surface analysis , computational , wave function properties , anticancer and cytotoxicity activity of di [(p-chlorobenzyl)","volume":"547","author":"Sanakarganesan","year":"2023","journal-title":"Inorganica Chim. Acta"},{"key":"10.1016\/j.bbrc.2025.151781_bib87","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.131720","article-title":"Deciphering non-covalent interactions of 1,3-Benzenedimethanaminium bis(trioxonitrate): Synthesis, empirical and computational study","volume":"1250","author":"Gatfaoui","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.bbrc.2025.151781_bib88","first-page":"1","article-title":"(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV\u2013Vis), Computational (DFT, HOMO\u2013LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies","volume":"0","author":"Sowrirajan","year":"2022","journal-title":"Polycycl. Aromat. Compd."},{"key":"10.1016\/j.bbrc.2025.151781_bib89","doi-asserted-by":"crossref","DOI":"10.1016\/j.chphi.2023.100295","article-title":"Absorption studies on serotonin neurotransmitter with the platinum metal cluster using the gas phase and different solvents, topological and non-covalent interaction: A DFT approach","volume":"7","author":"Priya","year":"2023","journal-title":"Chem. Phys. Impact"}],"container-title":["Biochemical and Biophysical Research Communications"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0006291X25004954?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0006291X25004954?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,11,2]],"date-time":"2025-11-02T14:52:57Z","timestamp":1762095177000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0006291X25004954"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,5]]},"references-count":89,"alternative-id":["S0006291X25004954"],"URL":"https:\/\/doi.org\/10.1016\/j.bbrc.2025.151781","relation":{},"ISSN":["0006-291X"],"issn-type":[{"value":"0006-291X","type":"print"}],"subject":[],"published":{"date-parts":[[2025,5]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"The role of biochemical and biophysical properties, molecular docking and dynamics studies on azelastine","name":"articletitle","label":"Article Title"},{"value":"Biochemical and Biophysical Research Communications","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.bbrc.2025.151781","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2025 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"151781"}}