{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,28]],"date-time":"2025-11-28T17:25:59Z","timestamp":1764350759277},"reference-count":40,"publisher":"Springer Science and Business Media LLC","issue":"9","license":[{"start":{"date-parts":[[2022,8,6]],"date-time":"2022-08-06T00:00:00Z","timestamp":1659744000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2022,8,6]],"date-time":"2022-08-06T00:00:00Z","timestamp":1659744000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2022,9]]},"DOI":"10.1007\/s00894-022-05248-y","type":"journal-article","created":{"date-parts":[[2022,8,6]],"date-time":"2022-08-06T17:03:50Z","timestamp":1659805430000},"update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Adsorption of thiotepa anticancer drugs on the C3N nanotube as promising nanocarriers for drug delivery"],"prefix":"10.1007","volume":"28","author":[{"given":"Jia Yu","family":"Li","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yu Han","family":"Tang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Li","family":"Tang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ling Yan","family":"Chen","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2022,8,6]]},"reference":[{"key":"5248_CR1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.30492\/ijcce.2019.33786","volume":"38","author":"S Ahmadi","year":"2019","unstructured":"Ahmadi S, Hosseinian A, KheirollahiNezhad PD et al (2019) Nano-Ceria (CeO2): an efficient catalyst for the multi-component synthesis of a variety of key medicinal heterocyclic compounds. Iran. J. Chem. Chem. Eng. 38:1\u201319. https:\/\/doi.org\/10.30492\/ijcce.2019.33786","journal-title":"Iran. J. Chem. Chem. Eng."},{"key":"5248_CR2","doi-asserted-by":"publisher","unstructured":"Jumintono J, Alkubaisy S, Y\u00e1nez Silva D, Singh K, Turki Jalil A, Mutia Syarifah S, ... Derkho M (2021) Effect of cystamine on sperm and antioxidant parameters of ram semen stored at 4\u00b0 C for 50 hours.\u00a0Arch Razi Inst 76(4):923\u2013931. https:\/\/doi.org\/10.22092\/ari.2021.355901.1735","DOI":"10.22092\/ari.2021.355901.1735"},{"key":"5248_CR3","doi-asserted-by":"publisher","first-page":"51","DOI":"10.30492\/ijcce.2020.106867.3568","volume":"39","author":"F Gharibzadeh","year":"2020","unstructured":"Gharibzadeh F, Vessally E, Edjlali L, M. Es\u2019haghi, R. Mohammadi, (2020) A DFT study on sumanene, corannulene and nanosheet as the anodes in Li ion batteries. Iran. J. Chem Chem Eng 39:51\u201362. https:\/\/doi.org\/10.30492\/ijcce.2020.106867.3568","journal-title":"Iran. J. Chem Chem Eng"},{"key":"5248_CR4","doi-asserted-by":"publisher","unstructured":"Marofi F, Abdul\u2010Rasheed OF, Rahman HS, Budi HS, Jalil AT, Yumashev AV, ... Jarahian M (2021) CAR\u2010NK cell in cancer immunotherapy; A promising frontier. Cancer Sci 112(9):3427. https:\/\/doi.org\/10.1111\/cas.14993","DOI":"10.1111\/cas.14993"},{"key":"5248_CR5","doi-asserted-by":"publisher","first-page":"691","DOI":"10.30492\/ijcce.2020.122123.3987","volume":"40","author":"E Vessally","year":"2021","unstructured":"Vessally E, Babazadeh M, Alipour F, Hosseinian A, KheirollahiNezhad PD (2021) A computational study on the some small graphene-like nanostructures as the anodes in Naion Batteries. Iran J Chem Chem Eng 40:691\u2013703. https:\/\/doi.org\/10.30492\/ijcce.2020.122123.3987","journal-title":"Iran J Chem Chem Eng"},{"key":"5248_CR6","unstructured":"Kaur J, Gill G, Jeet K (2019) Characterization and biology of nanomaterials for drug delivery. Elsevier Amsterdam, The Netherlands"},{"key":"5248_CR7","doi-asserted-by":"publisher","unstructured":"Sarjito EM, Jalil A, Davarpanah A, Alfakeer M, Awadh Bahajjaj A, Ouladsmane M (2021) CFD-based simulation to reduce greenhouse gas emissions from industrial plants.\u00a0Int J Chem React Eng 20210063. https:\/\/doi.org\/10.1515\/ijcre-2021-0063","DOI":"10.1515\/ijcre-2021-0063"},{"key":"5248_CR8","doi-asserted-by":"publisher","DOI":"10.30492\/IJCCE.2021.529010.4694","author":"X Ma","year":"2021","unstructured":"Ma X, Kexin Z, Yonggang W, Ebadi AG, Toughani M (2021) Investigation of low-temperature lipase production and enzymatic properties of Aspergillus Niger. Iran J Chem Chem Eng. https:\/\/doi.org\/10.30492\/IJCCE.2021.529010.4694","journal-title":"Iran J Chem Chem Eng"},{"key":"5248_CR9","doi-asserted-by":"publisher","DOI":"10.22034\/crl.2020.187273.1087","author":"B Hashemzadeh","year":"2021","unstructured":"Hashemzadeh B, Edjlali L, KheirollahiNezhad PD, Vessally E (2021) A DFT studies on a potential anode compound for Li-ion batteries: hexa-cata hexabenzocoronene nanographen. Chem Rev Lett. https:\/\/doi.org\/10.22034\/crl.2020.187273.1087","journal-title":"Chem Rev Lett"},{"key":"5248_CR10","doi-asserted-by":"publisher","unstructured":"Chupradit S, Jalil AT, Enina Y, Neganov DA, Alhassan MS, Aravindhan S, Davarpanah A (2021) Use of organic and copper-based nanoparticles on the turbulator installment in a shell tube heat exchanger: A CFD-based simulation approach by using nanofluids.\u00a0J Nanomater. https:\/\/doi.org\/10.1155\/2021\/3250058","DOI":"10.1155\/2021\/3250058"},{"issue":"2","key":"5248_CR11","doi-asserted-by":"publisher","first-page":"205","DOI":"10.1261\/rna.069112.118","volume":"25","author":"Q Zou","year":"2019","unstructured":"Zou Q, Xing P, Wei L, Liu B (2019) Gene2vec: gene subsequence embedding for prediction of mammalian N 6 -methyladenosine sites from mRNA. RNA (Cambridge) 25(2):205\u2013218. https:\/\/doi.org\/10.1261\/rna.069112.118","journal-title":"RNA (Cambridge)"},{"key":"5248_CR12","doi-asserted-by":"publisher","unstructured":"Tang X, Wu J, Wu W, Zhang Z, Zhang W, Zhang Q.,... Li P (2020) Competitive-type pressure-dependent immunosensor for highly sensitive detection of diacetoxyscirpenol in wheat via monoclonal antibody. Anal Chem (Washington) 92(5):3563-3571.https:\/\/doi.org\/10.1021\/acs.analchem.9b03933","DOI":"10.1021\/acs.analchem.9b03933"},{"key":"5248_CR13","doi-asserted-by":"publisher","DOI":"10.1016\/j.jare.2022.05.009","author":"W Yang","year":"2022","unstructured":"Yang W, Liu W, Li X, Yan J, He W (2022) Turning chiral peptides into a racemic supraparticle to induce the self-degradation of MDM2. J Adv Res. https:\/\/doi.org\/10.1016\/j.jare.2022.05.009","journal-title":"J Adv Res"},{"key":"5248_CR14","doi-asserted-by":"publisher","unstructured":"Zhuo Z, Wan Y, Guan D, Ni S, Wang L, Zhang Z.,... Zhang BT (2020) A loop\u2010based and AGO\u2010incorporated virtual screening model targeting AGO\u2010mediated miRNA\u2013mRNA interactions for drug discovery to rescue bone phenotype in genetically modified mice. Adv Sci 7(13):1903451.https:\/\/doi.org\/10.1002\/advs.201903451","DOI":"10.1002\/advs.201903451"},{"issue":"8","key":"5248_CR15","doi-asserted-by":"publisher","first-page":"725","DOI":"10.3390\/pharmaceutics12080725","volume":"12","author":"W Lai","year":"2020","unstructured":"Lai W, Tang R, Wong W (2020) Ionically crosslinked complex gels loaded with oleic acid-containing vesicles for transdermal drug delivery. Pharmaceutics 12(8):725. https:\/\/doi.org\/10.3390\/pharmaceutics12080725","journal-title":"Pharmaceutics"},{"key":"5248_CR16","doi-asserted-by":"publisher","unstructured":"Lai W, Gui D, Wong M, D\u00f6ring A, Rogach AL, He T.,... Wong W (2021) A self-indicating cellulose-based gel with tunable performance for bioactive agent delivery. J Drug Deliv Sci Technol 63:102428. https:\/\/doi.org\/10.1016\/j.jddst.2021.102428","DOI":"10.1016\/j.jddst.2021.102428"},{"key":"5248_CR17","doi-asserted-by":"publisher","unstructured":"Li T, Pang H, Wu Q, Huang M, Xu J, Zheng L.,... Qiao Y (2022) Rigid Schiff base complex supermolecular aggregates as a high-performance pH probe: study on the enhancement of the aggregation-caused quenching (ACQ) effect via the substitution of halogen atoms. Int J Mol Sci 23(11):6259.https:\/\/doi.org\/10.3390\/ijms23116259","DOI":"10.3390\/ijms23116259"},{"key":"5248_CR18","doi-asserted-by":"publisher","first-page":"1564","DOI":"10.3390\/coatings11121564","volume":"11","author":"S Chupradit","year":"2021","unstructured":"Chupradit S, Ashfaq S, Bokov D, Suksatan W, Jalil AT, Alanazi AM, Sillanpaa M (2021) Ultra-sensitive biosensor with simultaneous detection (of cancer and diabetes) and analysis of deformation effects on dielectric rods in optical microstructure. Coatings 11:1564. https:\/\/doi.org\/10.3390\/coatings11121564","journal-title":"Coatings"},{"key":"5248_CR19","doi-asserted-by":"publisher","unstructured":"Jalil AT, Al-Khafaji AHD, Karevskiy A, Dilfy SH, Hanan ZK (2021) Polymerase chain reaction technique for molecular detection of HPV16 infections among women with cervical cancer in Dhi-Qar Province. Materials Today: Proceedings. https:\/\/doi.org\/10.1016\/j.matpr.2021.05.211","DOI":"10.1016\/j.matpr.2021.05.211"},{"key":"5248_CR20","doi-asserted-by":"publisher","DOI":"10.1109\/TMM.2021.3119133","author":"Z Yu","year":"2020","unstructured":"Yu Z, Zhao Y, Hong B, Jin Z et al (2020) Apparel-invariant feature learning for apparel-changed person re-identification. IEEE Trans Multimedia. https:\/\/doi.org\/10.1109\/TMM.2021.3119133","journal-title":"IEEE Trans Multimedia"},{"key":"5248_CR21","first-page":"S204","volume":"3313","author":"S Tomasovic","year":"2021","unstructured":"Tomasovic S, Lukac JK, Sremee J, Klepac N, Draganic P, Bielen I (2021) Epidemiology of pharmacological treatment of multiple sclerosis in Croatia. Psychiatr Danub 3313:S204\u2013S208","journal-title":"Psychiatr Danub"},{"key":"5248_CR22","first-page":"89","volume":"3310","author":"I Marijanovic","year":"2021","unstructured":"Marijanovic I, Kraljevic M, Glibo DB, Buhovac T, Obrdalj EC (2021) The role of family physicians in the prevention and early detection of cancer in Herzegovina-Neretva and West-Herzegovina Canton. Psychiatr Danub 3310:89\u201396","journal-title":"Psychiatr Danub"},{"key":"5248_CR23","first-page":"S304","volume":"3313","author":"I Marijanovic","year":"2021","unstructured":"Marijanovic I, Glibo DB, Lasic T, Kraljevic M, Buhovac T, Ceric T, Sokolovic E (2021) The use of complementary and alternative medicine among cancer patients undergoing conventional treatment: a single-centre experience. Psychiatr Danub 3313:S304\u2013S307","journal-title":"Psychiatr Danub"},{"key":"5248_CR24","first-page":"S297","volume":"3313","author":"D Franjic","year":"2021","unstructured":"Franjic D, Babic D, Marijanovic I, Martinac M (2021) Association between resilience and quality of life in patients with colon cancer. Psychiatr Danub 3313:S297\u2013S303","journal-title":"Psychiatr Danub"},{"key":"5248_CR25","first-page":"97","volume":"3310","author":"M Kordic","year":"2021","unstructured":"Kordic M, Dragisic V, Sutalo N, Miskovic J, Saric IK, Bogut A, Karin M (2021) Duodenal metastasis of clear cell renal carcinoma presenting with gastrointestinal bleeding. Psychiatr Danub 3310:97\u201398","journal-title":"Psychiatr Danub"},{"key":"5248_CR26","first-page":"S314","volume":"3313","author":"EY Karabulutlu","year":"2021","unstructured":"Karabulutlu EY, Turan GB, Karaman S (2021) Turkish validity and reliability study of cancer empowerment scale. Psychiatr Danub 3313:S314\u2013S320","journal-title":"Psychiatr Danub"},{"key":"5248_CR27","first-page":"S341","volume":"3313","author":"A Budisavljevic","year":"2021","unstructured":"Budisavljevic A, Kelemenic-Drazin R, Plavetic ND, Fucak IK, Silovski T, Dobric VT, Nalbani M, Curic Z, Boric-Mikez Z, Ladenhauser T, Plestina S (2021) The first wave of the Covid-19 pandemic and its impact on the level of distress in patients with breast cancer, a multicentric study. Psychiatr Danub 3313:S341\u2013S349","journal-title":"Psychiatr Danub"},{"key":"5248_CR28","doi-asserted-by":"publisher","unstructured":"Hachem K, Jasim SA, Al\u2010Gazally ME, Riadi Y, Yasin G, Turki Jalil A, ... Dehno Khalaji A (2022) Adsorption of Pb (II) and Cd (II) by magnetic chitosan\u2010salicylaldehyde Schiff base: Synthesis, characterization, thermal study and antibacterial activity.\u00a0J Chin Chem Soc. https:\/\/doi.org\/10.1002\/jccs.202100507","DOI":"10.1002\/jccs.202100507"},{"key":"5248_CR29","doi-asserted-by":"crossref","unstructured":"Ji X, Peng B, Ding H, Cui B, Nie H, Yan Y (2021) Purification, structure and biological activity of pumpkin polysaccharides: a review.\u00a0Food Rev Int 1\u201313","DOI":"10.1080\/87559129.2021.1904973"},{"key":"5248_CR30","doi-asserted-by":"publisher","first-page":"7","DOI":"10.1016\/j.vacuum.2016.08.001","volume":"133","author":"M Eslami","year":"2016","unstructured":"Eslami M, Moradi M, Moradi R (2016) DFT investigation of hydrogen adsorption on the C3N nanotube. Vacuum 133:7\u201312","journal-title":"Vacuum"},{"issue":"18","key":"5248_CR31","doi-asserted-by":"publisher","first-page":"7431","DOI":"10.1016\/j.ijhydene.2016.03.118","volume":"41","author":"F Molani","year":"2016","unstructured":"Molani F, Jalili S, Schofield J (2016) A novel candidate for hydrogen storage: Ca-decorated zigzag C3N nanotube. Int J Hydrogen Energy 41(18):7431\u20137437","journal-title":"Int J Hydrogen Energy"},{"key":"5248_CR32","doi-asserted-by":"publisher","first-page":"163","DOI":"10.1039\/C9FO02171J","volume":"11","author":"X Ji","year":"2020","unstructured":"Ji X, Hou C, Gao Y, Xue Y, Yan Y, Guo X (2020) Metagenomic analysis of gut microbiota modulatory effects of jujube (Ziziphus jujuba Mill.) polysaccharides in a colorectal cancer mouse model. Food Funct. 11:163\u2013173","journal-title":"Food Funct."},{"key":"5248_CR33","doi-asserted-by":"publisher","first-page":"1347","DOI":"10.1002\/jcc.540141112","volume":"14","author":"MW Schmidt","year":"1993","unstructured":"Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH et al (1993) General atomic and molecular electronic structure system. J Comput Chem 14:1347\u20131363","journal-title":"J Comput Chem"},{"key":"5248_CR34","doi-asserted-by":"publisher","unstructured":"Olegovich Bokov D, Jalil AT, Alsultany FH, Mahmoud MZ, Suksatan W, Chupradit S, ... Delir Kheirollahi Nezhad P (2022) Ir-decorated gallium nitride nanotubes as a chemical sensor for recognition of mesalamine drug: a DFT study.\u00a0Mol Simul 1\u201310. https:\/\/doi.org\/10.1080\/08927022.2021.2025234","DOI":"10.1080\/08927022.2021.2025234"},{"key":"5248_CR35","doi-asserted-by":"publisher","first-page":"2027","DOI":"10.1021\/cr00031a013","volume":"94","author":"J Tomasi","year":"1994","unstructured":"Tomasi J, Persico M (1994) Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent. Chem Rev 94:2027\u20132094","journal-title":"Chem Rev"},{"key":"5248_CR36","doi-asserted-by":"publisher","first-page":"5597","DOI":"10.1039\/C5CP07078C","volume":"18","author":"P Singla","year":"2016","unstructured":"Singla P, Riyaz M, Singhal S, Goel N (2016) Theoretical study of adsorption of amino acids on graphene and BN sheet in gas and aqueous phase with empirical DFT dispersion correction. PCCP 18:5597\u20135604","journal-title":"PCCP"},{"key":"5248_CR37","doi-asserted-by":"publisher","unstructured":"Hussein HK, Aubead M, Kzar HH, Karim YS, Amin AH, Al-Gazally ME, ... Heydari H (2022) Association of cord blood asprosin concentration with atherogenic lipid profile and anthropometric indices.\u00a0Diabetol Metab Syndr 14(1):1\u20136. https:\/\/doi.org\/10.1186\/s13098-022-00844-7","DOI":"10.1186\/s13098-022-00844-7"},{"key":"5248_CR38","doi-asserted-by":"publisher","first-page":"57","DOI":"10.1016\/j.jpcs.2015.06.008","volume":"86","author":"A Soltani","year":"2015","unstructured":"Soltani A, Baei MT, Lemeski ET, Kaveh S, Balakheyli H (2015) A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes. J Phys Chem Solids 86:57\u201364","journal-title":"J Phys Chem Solids"},{"key":"5248_CR39","doi-asserted-by":"publisher","first-page":"17","DOI":"10.1016\/j.jmgm.2017.08.003","volume":"77","author":"MK Hazrati","year":"2017","unstructured":"Hazrati MK, Javanshir Z, Bagheri Z (2017) B24N24 fullerene as a carrier for 5-fluorouracil anti-cancer drug delivery: DFT studies. J Mol Graph Model 77:17\u201324","journal-title":"J Mol Graph Model"},{"key":"5248_CR40","doi-asserted-by":"publisher","unstructured":"Chupradit S, Nasution MK, Rahman HS, Suksatan W, Jalil AT, Abdelbasset W, ... Bidares R (2022) Various types of electrochemical biosensors for leukemia detection and therapeutic approaches.\u00a0Anal Biochem 114736. https:\/\/doi.org\/10.1016\/j.ab.2022.114736","DOI":"10.1016\/j.ab.2022.114736"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-022-05248-y.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-022-05248-y\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-022-05248-y.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,9,10]],"date-time":"2022-09-10T01:05:10Z","timestamp":1662771910000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-022-05248-y"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,8,6]]},"references-count":40,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2022,9]]}},"alternative-id":["5248"],"URL":"https:\/\/doi.org\/10.1007\/s00894-022-05248-y","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,8,6]]},"assertion":[{"value":"22 June 2022","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"25 July 2022","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"6 August 2022","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"249"}}