{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,11]],"date-time":"2026-03-11T04:42:50Z","timestamp":1773204170337,"version":"3.50.1"},"reference-count":64,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,2,1]],"date-time":"2026-02-01T00:00:00Z","timestamp":1769904000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,2,1]],"date-time":"2026-02-01T00:00:00Z","timestamp":1769904000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,2,1]],"date-time":"2026-02-01T00:00:00Z","timestamp":1769904000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,2,1]],"date-time":"2026-02-01T00:00:00Z","timestamp":1769904000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,2,1]],"date-time":"2026-02-01T00:00:00Z","timestamp":1769904000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,2,1]],"date-time":"2026-02-01T00:00:00Z","timestamp":1769904000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,2,1]],"date-time":"2026-02-01T00:00:00Z","timestamp":1769904000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100023673","name":"Deanship of Scientific Research, Imam Mohammed Ibn Saud Islamic University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100023673","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002713","name":"Imam Mohammed Ibn Saud Islamic University","doi-asserted-by":"publisher","award":["IMSIU-DDRSP2501"],"award-info":[{"award-number":["IMSIU-DDRSP2501"]}],"id":[{"id":"10.13039\/501100002713","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":[[2026,2]]},"DOI":"10.1016\/j.compbiolchem.2025.108692","type":"journal-article","created":{"date-parts":[[2025,9,23]],"date-time":"2025-09-23T03:47:17Z","timestamp":1758599237000},"page":"108692","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":3,"special_numbering":"P2","title":["Non-invasive breast cancer detection: Leveraging the potential of BN-doped C60 heterofullerene for formaldehyde sensing using DFT theory"],"prefix":"10.1016","volume":"120","author":[{"given":"Bharath Kumar","family":"Chagaleti","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Arafat","family":"Toghan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Magdi E.A.","family":"Zaki","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ali","family":"Oubella","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Reda A.","family":"Haggam","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2025.108692_bib1","doi-asserted-by":"crossref","first-page":"354","DOI":"10.1016\/j.bios.2014.07.044","article-title":"Functionalized fullerene (C60) as a potential nanomediator in the fabrication of highly sensitive biosensors","volume":"63","author":"Afreen","year":"2015","journal-title":"Biosens. Bioelectron."},{"issue":"3","key":"10.1016\/j.compbiolchem.2025.108692_bib2","doi-asserted-by":"crossref","DOI":"10.1088\/1752-7155\/8\/3\/034001","article-title":"The human volatilome: volatile organic compounds (VOCs) in exhaled breath, skin emanations, urine, feces and saliva","volume":"8","author":"Amann","year":"2014","journal-title":"J. Breath. Res."},{"issue":"11-12","key":"10.1016\/j.compbiolchem.2025.108692_bib3","doi-asserted-by":"crossref","first-page":"1515","DOI":"10.1515\/zpch-2022-0126","article-title":"Adsorption properties of metal functionalized fullerene (C59Au, C59Hf, C59Ag, and C59Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU): insight from theoretical computation","volume":"236","author":"Apebende","year":"2022","journal-title":"Z. Phys. Chem."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib4","doi-asserted-by":"crossref","first-page":"539","DOI":"10.1016\/j.cej.2016.06.040","article-title":"Ring size dependent crown ether based mesoporous adsorbent for high cesium adsorption from wastewater","volume":"303","author":"Awual","year":"2016","journal-title":"Chem. Eng. J."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib5","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1016\/j.cej.2015.12.078","article-title":"Assessing of lead (III) capturing from contaminated wastewater using ligand doped conjugate adsorbent","volume":"289","author":"Awual","year":"2016","journal-title":"Chem. Eng. J."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib6","doi-asserted-by":"crossref","first-page":"130","DOI":"10.1016\/j.cej.2017.05.026","article-title":"Inorganic-organic based novel nano-conjugate material for effective cobalt (II) ions capturing from wastewater","volume":"324","author":"Awual","year":"2017","journal-title":"Chem. Eng. J."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib7","doi-asserted-by":"crossref","first-page":"778","DOI":"10.1016\/j.jclepro.2019.04.280","article-title":"Introducing an amine functionalized novel conjugate material for toxic nitrite detection and adsorption from wastewater","volume":"228","author":"Awual","year":"2019","journal-title":"J. Clean. Prod."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib8","doi-asserted-by":"crossref","first-page":"214","DOI":"10.1016\/j.jclepro.2019.05.125","article-title":"Offering an innovative composited material for effective lead (II) monitoring and removal from polluted water","volume":"231","author":"Awual","year":"2019","journal-title":"J. Clean. Prod."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib9","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2019.112035","article-title":"Optimization of an innovative composited material for effective monitoring and removal of cobalt (II) from wastewater","volume":"298","author":"Awual","year":"2020","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib10","doi-asserted-by":"crossref","first-page":"772","DOI":"10.1016\/j.molliq.2019.03.141","article-title":"Novel composite material for selective copper (II) detection and removal from aqueous media","volume":"283","author":"Awual","year":"2019","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib11","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1016\/j.snb.2013.09.074","article-title":"A DFT study on doping assisted changing of B80 electronic structure: promising candidates for NH3 sensor","volume":"191","author":"Bahrami","year":"2014","journal-title":"Sens. Actuators B Chem."},{"issue":"6","key":"10.1016\/j.compbiolchem.2025.108692_bib12","doi-asserted-by":"crossref","DOI":"10.1063\/1.5012601","article-title":"B97-3c: a revised low-cost variant of the B97-D density functional method","volume":"148","author":"Brandenburg","year":"2018","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib13","doi-asserted-by":"crossref","DOI":"10.1016\/j.apsusc.2020.147446","article-title":"Design and evaluation of Cu-modified ZnO microspheres as a high performance formaldehyde sensor based on density functional theory","volume":"532","author":"Chen","year":"2020","journal-title":"Appl. Surf. Sci."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib14","doi-asserted-by":"crossref","DOI":"10.1016\/j.apsusc.2019.144141","article-title":"A DFT study on pt doped (4, 0) SWCNT: CO adsorption and sensing","volume":"504","author":"Demir","year":"2020","journal-title":"Appl. Surf. Sci."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib15","article-title":"Surface curvature modulation of the boron nitride nanocage to boost formaldehyde adsorption and catalytic oxidation","volume":"553","author":"Dong","year":"2024","journal-title":"Mol. Catal."},{"issue":"11","key":"10.1016\/j.compbiolchem.2025.108692_bib16","doi-asserted-by":"crossref","first-page":"330","DOI":"10.1007\/s00894-021-04960-5","article-title":"Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study","volume":"27","author":"Doust Mohammadi","year":"2021","journal-title":"J. Mol. Model."},{"issue":"5","key":"10.1016\/j.compbiolchem.2025.108692_bib17","doi-asserted-by":"crossref","DOI":"10.1080\/00268976.2019.1631495","article-title":"B-, N-doped and BN codoped C60 heterofullerenes for environmental monitoring of NO and NO2: a DFT study","volume":"118","author":"Esrafili","year":"2020","journal-title":"Mol. Phys."},{"issue":"50","key":"10.1016\/j.compbiolchem.2025.108692_bib18","doi-asserted-by":"crossref","DOI":"10.1088\/1361-6528\/ac23f9","article-title":"C60-encapsulated TiO2 nanoparticles for selective and ultrahigh sensitive detection of formaldehyde","volume":"32","author":"Gakhar","year":"2021","journal-title":"Nanotechnology"},{"key":"10.1016\/j.compbiolchem.2025.108692_bib19","doi-asserted-by":"crossref","DOI":"10.1016\/j.snb.2022.131892","article-title":"Fullerene (C60) functionalized TiO2 nanotubes for conductometric sensing of formaldehyde","volume":"364","author":"Gakhar","year":"2022","journal-title":"Sens. Actuators B Chem."},{"issue":"36","key":"10.1016\/j.compbiolchem.2025.108692_bib20","doi-asserted-by":"crossref","first-page":"37702","DOI":"10.1021\/acsomega.4c03045","article-title":"Exploring nano-optical molecular switch systems for potential electronic devices: understanding electric and electronic properties through DFT-QTAIM assembly","volume":"9","author":"Hadi","year":"2024","journal-title":"ACS Omega"},{"issue":"9","key":"10.1016\/j.compbiolchem.2025.108692_bib21","doi-asserted-by":"crossref","DOI":"10.1016\/j.heliyon.2023.e20206","article-title":"Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2","volume":"9","author":"Hadi","year":"2023","journal-title":"Heliyon"},{"key":"10.1016\/j.compbiolchem.2025.108692_bib22","doi-asserted-by":"crossref","DOI":"10.1016\/j.diamond.2023.110722","article-title":"The effect of chemically functionalized C60-nanocages as sorbents and sensors for methamphetamine drug: a DFT and QTAIM study","volume":"141","author":"Hadi","year":"2024","journal-title":"Diam. Relat. Mater."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib23","doi-asserted-by":"crossref","DOI":"10.1016\/j.diamond.2023.110722","article-title":"The effect of chemically functionalized C60-nanocages as sorbents and sensors for methamphetamine drug: a DFT and QTAIM study","volume":"141","author":"Hadi","year":"2024","journal-title":"Diam. Relat. Mater."},{"issue":"10","key":"10.1016\/j.compbiolchem.2025.108692_bib24","doi-asserted-by":"crossref","DOI":"10.1016\/j.heliyon.2023.e20706","article-title":"Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n= 1\u20134)","volume":"9","author":"Hadi","year":"2023","journal-title":"Heliyon"},{"issue":"17","key":"10.1016\/j.compbiolchem.2025.108692_bib25","doi-asserted-by":"crossref","DOI":"10.1080\/00268976.2022.2108516","article-title":"Synthesis and experimental\/theoretical evaluation of an efficient calix [4] arene based sensor for selective detection of Pt2+ ion","volume":"120","author":"Hadi","year":"2022","journal-title":"Mol. Phys."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib26","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2024.125509","article-title":"Unlocking guanine\u2019s potential: unveiling electronic transitions and nanoelectronic applications through electric field modulation","volume":"409","author":"Hadi","year":"2024","journal-title":"J. Mol. Liq."},{"issue":"4","key":"10.1016\/j.compbiolchem.2025.108692_bib27","doi-asserted-by":"crossref","first-page":"575","DOI":"10.1007\/s11082-023-06221-6","article-title":"Computational evaluation of some optical and quantum electronics properties (performance) of an organic molecular switch","volume":"56","author":"Hadi","year":"2024","journal-title":"Opt. Quantum Electron."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib28","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2021.113494","article-title":"TDDFT and AIM evaluation of the effect of h and f abstraction from the calix [8] BODIPY molecule","volume":"1206","author":"Hadi","year":"2021","journal-title":"Comput. Theor. Chem."},{"issue":"18","key":"10.1016\/j.compbiolchem.2025.108692_bib29","doi-asserted-by":"crossref","first-page":"1668","DOI":"10.1080\/08927022.2022.2114600","article-title":"Molecular simulation of a fluorescent sensor of 2-(1-H-benzoimidazole)-N-phenylcarbotiamide for selective detection of Ni2+ in aqueous media","volume":"48","author":"Hadi","year":"2022","journal-title":"Mol. Simul."},{"issue":"11","key":"10.1016\/j.compbiolchem.2025.108692_bib30","doi-asserted-by":"crossref","first-page":"2400151","DOI":"10.1002\/adts.202400151","article-title":"Thionation-induced enhancement of optical and electronic properties in NDI molecule for molecular electronic applications: a computational study using DFT\/TD-DFT and QTAIM theory","volume":"7","author":"Hadi","year":"2024","journal-title":"Adv. Theory Simul."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib31","doi-asserted-by":"crossref","DOI":"10.1016\/j.microc.2020.105800","article-title":"Sustainable composite sensor material for optical cadmium (II) monitoring and capturing from wastewater","volume":"161","author":"Hasan","year":"2021","journal-title":"Microchem. J."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib32","doi-asserted-by":"crossref","first-page":"1453","DOI":"10.1016\/j.cjph.2025.03.016","article-title":"DFT and QTAIM insights into Al-and Zn-Doped C20 fullerenes for H2S sensing: asthma biomarker and environmental pollutant","volume":"96","author":"Huwaimel","year":"2025","journal-title":"Chin. J. Phys."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib33","doi-asserted-by":"crossref","DOI":"10.1016\/j.cis.2025.103558","article-title":"Progress in silicon-based materials for emerging solar-powered Green hydrogen (H2) production","volume":"343","author":"Islam","year":"2025","journal-title":"Adv. Colloid Interface Sci."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib34","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/j.ijhydene.2024.12.300","article-title":"Next frontier in photocatalytic hydrogen production through CdS heterojunctions","volume":"101","author":"Islam","year":"2025","journal-title":"Int. J. Hydrog. Energy"},{"key":"10.1016\/j.compbiolchem.2025.108692_bib35","doi-asserted-by":"crossref","DOI":"10.1016\/j.rser.2024.115033","article-title":"Harnessing visible light for sustainable biodiesel production with Ni\/Si\/MgO photocatalyst","volume":"208","author":"Islam","year":"2025","journal-title":"Renew. Sustain. Energy Rev."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib36","doi-asserted-by":"crossref","DOI":"10.1016\/j.colsurfb.2019.06.033","article-title":"Enhancing the evanescent field in TiO2\/Au hybrid thin films creates a highly sensitive room-temperature formaldehyde gas biosensor","volume":"182","author":"Kim","year":"2019","journal-title":"Colloids Surf. B Biointerfaces"},{"key":"10.1016\/j.compbiolchem.2025.108692_bib37","doi-asserted-by":"crossref","DOI":"10.1016\/j.inoche.2023.110883","article-title":"Transition metal-functionalized porphyrin-like C70 fullerenes as sensors and adsorbents of formaldehyde-DFT, NBO, and QTAIM study","volume":"153","author":"Kumar","year":"2023","journal-title":"Inorg. Chem. Commun."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib38","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2020.113209","article-title":"Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube","volume":"309","author":"Kurban","year":"2020","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib39","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2020.128715","article-title":"DFT studies on vibrational and electronic spectra, HOMO\u2013LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2, 4, 5-trimethoxyphenylmethylene) hydrazinecarbodithioate","volume":"1220","author":"Mumit","year":"2020","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib40","article-title":"Enhanced adsorption of fluoroquinolone antibiotic on the surface of the Mg-, Ca-, Fe-and Zn-doped C60 fullerenes: DFT and TD-DFT approach","volume":"31","author":"Muz","year":"2022","journal-title":"Mater. Today Commun."},{"issue":"1","key":"10.1016\/j.compbiolchem.2025.108692_bib41","doi-asserted-by":"crossref","first-page":"385","DOI":"10.17798\/bitlisfen.1592320","article-title":"Fluoroquinolone antibiotic adsorption on the functional C70 fullerenes: a computational insight on adsorbent applications","volume":"14","author":"Muz","year":"2025","journal-title":"Bitlis Eren \u00dcniversitesi Fen. Bilim. Derg."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib42","article-title":"A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene","volume":"135","author":"Muz","year":"2022","journal-title":"Phys. E Lowdimensional Syst. Nanostruc."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib43","doi-asserted-by":"crossref","DOI":"10.1016\/j.jallcom.2020.155987","article-title":"Electronic structures and bonding of graphdiyne and its BN analogs: transition from quasi-planar to planar sheets","volume":"846","author":"Muz","year":"2020","journal-title":"J. Alloy. Compd."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib44","doi-asserted-by":"crossref","DOI":"10.1016\/j.jallcom.2020.155983","article-title":"The electronic structure, transport and structural properties of nitrogen-decorated graphdiyne nanomaterials","volume":"842","author":"Muz","year":"2020","journal-title":"J. Alloy. Compd."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib45","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2021.116181","article-title":"A first-principles evaluation on the interaction of 1, 3, 4-oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes","volume":"335","author":"Muz","year":"2021","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib46","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2021.117459","article-title":"Effects of b and n doping\/codoping on the adsorption behavior of C60 fullerene towards aspirin: a DFT investigation","volume":"342","author":"Nattagh","year":"2021","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib47","doi-asserted-by":"crossref","DOI":"10.1016\/j.bios.2020.112018","article-title":"Aptamers in nanostructure-based electrochemical biosensors for cardiac biomarkers and cancer biomarkers: a review","volume":"152","author":"Negahdary","year":"2020","journal-title":"Biosens. Bioelectron."},{"issue":"9","key":"10.1016\/j.compbiolchem.2025.108692_bib48","doi-asserted-by":"crossref","first-page":"3843","DOI":"10.1007\/s00894-013-1922-9","article-title":"A DFT study on the sensing behavior of a BC2N nanotube toward formaldehyde","volume":"19","author":"Noei","year":"2013","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib49","doi-asserted-by":"crossref","DOI":"10.3389\/fimmu.2022.928379","article-title":"Volatile organic compounds: a proinflammatory activator in autoimmune diseases","volume":"13","author":"Ogbodo","year":"2022","journal-title":"Front. Immunol."},{"issue":"2","key":"10.1016\/j.compbiolchem.2025.108692_bib50","doi-asserted-by":"crossref","first-page":"443","DOI":"10.1007\/s11120-009-9404-8","article-title":"Density functional theory","volume":"102","author":"Orio","year":"2009","journal-title":"Photosynth. Res."},{"issue":"7","key":"10.1016\/j.compbiolchem.2025.108692_bib51","doi-asserted-by":"crossref","first-page":"1358","DOI":"10.1021\/jp0649549","article-title":"Electrophilicity-based charge transfer descriptor","volume":"111","author":"Padmanabhan","year":"2007","journal-title":"J. Phys. Chem. A"},{"issue":"11","key":"10.1016\/j.compbiolchem.2025.108692_bib52","doi-asserted-by":"crossref","DOI":"10.1002\/ange.202421757","article-title":"CO adsorption on a Single-Atom catalyst stably embedded in graphene","volume":"137","author":"Perilli","year":"2025","journal-title":"Angew. Chem."},{"issue":"4","key":"10.1016\/j.compbiolchem.2025.108692_bib53","doi-asserted-by":"crossref","first-page":"314","DOI":"10.1016\/j.tube.2012.04.002","article-title":"Point-of-care breath test for biomarkers of active pulmonary tuberculosis","volume":"92","author":"Phillips","year":"2012","journal-title":"Tuberculosis"},{"issue":"3","key":"10.1016\/j.compbiolchem.2025.108692_bib54","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0090226","article-title":"Rapid point-of-care breath test for biomarkers of breast cancer and abnormal mammograms","volume":"9","author":"Phillips","year":"2014","journal-title":"PloS One"},{"key":"10.1016\/j.compbiolchem.2025.108692_bib55","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1007\/s10549-006-9176-1","article-title":"Prediction of breast cancer using volatile biomarkers in the breath","volume":"99","author":"Phillips","year":"2006","journal-title":"Breast Cancer Res. Treat."},{"issue":"1","key":"10.1016\/j.compbiolchem.2025.108692_bib56","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1007\/BF01321034","article-title":"The energy gaps of fullerene C60 and C70 determined from the temperature dependent microwave conductivity","volume":"90","author":"Rabenau","year":"1993","journal-title":"Z. Phys. B Condens. Matter"},{"key":"10.1016\/j.compbiolchem.2025.108692_bib57","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/j.jmgm.2016.12.013","article-title":"DFT study on the chemical sensing properties of B24N24 nanocage toward formaldehyde","volume":"72","author":"Rostami","year":"2017","journal-title":"J. Mol. Graph. Model."},{"issue":"7","key":"10.1016\/j.compbiolchem.2025.108692_bib58","doi-asserted-by":"crossref","first-page":"1439","DOI":"10.1002\/elan.201900659","article-title":"Fabrication of immunosensor based on polyaniline, Fullerene-C60 and palladium nanoparticles nanocomposite: an electrochemical detection tool for prostate cancer","volume":"32","author":"Suresh","year":"2020","journal-title":"Electroanalysis"},{"key":"10.1016\/j.compbiolchem.2025.108692_bib59","doi-asserted-by":"crossref","first-page":"681","DOI":"10.1016\/j.snb.2016.10.111","article-title":"A new fullerene-C60\u2013Nanogold composite for non-enzymatic glucose sensing","volume":"241","author":"Sutradhar","year":"2017","journal-title":"Sens. Actuators B Chem."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib60","doi-asserted-by":"crossref","DOI":"10.1016\/j.jelechem.2022.116064","article-title":"Recent advancements in sampling, power management strategies and development in applications for non-invasive wearable electrochemical sensors","volume":"907","author":"Tiwari","year":"2022","journal-title":"J. Electroanal. Chem."},{"issue":"4","key":"10.1016\/j.compbiolchem.2025.108692_bib61","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0010234","article-title":"Tumor tissue-derived formaldehyde and acidic microenvironment synergistically induce bone cancer pain","volume":"5","author":"Tong","year":"2010","journal-title":"PloS One"},{"key":"10.1016\/j.compbiolchem.2025.108692_bib62","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2023.122763","article-title":"Optimization of toxic dye removal from contaminated water using chitosan-grafted novel nanocomposite adsorbent","volume":"388","author":"Waliullah","year":"2023","journal-title":"J. Mol. Liq."},{"issue":"4","key":"10.1016\/j.compbiolchem.2025.108692_bib63","doi-asserted-by":"crossref","first-page":"1810","DOI":"10.1021\/pr5011923","article-title":"Comparison of GC-MS and GC\u00d7 GC-MS in the analysis of human serum samples for biomarker discovery","volume":"14","author":"Winnike","year":"2015","journal-title":"J. Proteome Res."},{"key":"10.1016\/j.compbiolchem.2025.108692_bib64","doi-asserted-by":"crossref","first-page":"488","DOI":"10.1016\/j.apsusc.2019.05.040","article-title":"C2N monolayer as NH3 and NO sensors: a DFT study","volume":"487","author":"Yong","year":"2019","journal-title":"Appl. Surf. Sci."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927125003536?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927125003536?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T07:17:25Z","timestamp":1773127045000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927125003536"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,2]]},"references-count":64,"alternative-id":["S1476927125003536"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2025.108692","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2026,2]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Non-invasive breast cancer detection: Leveraging the potential of BN-doped C60 heterofullerene for formaldehyde sensing using DFT theory","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2025.108692","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2025 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"108692"}}