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Adsorption of thiotepa anticancer drugs on the C3N nanotube as promising nanocarriers for drug delivery

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Abstract

This paper focused on the efficiency of carbon nitride nanotubes functionalized with alanine amino acid (f-C3NNTs) in thiotepa (TPA) anti-cancerous drug delivery via density functional theory (DFT). Pristine C3NNTs were incorporated for comparison. TPA was found to spontaneously undergo exothermic adsorption onto the nanostructures. The f-C3NNT/TPA complexes showed the highest interaction strength. The adsorption distance of TPA was found to be smaller, with a greater adsorption capacity and solubility on the f-C3NNT surface than on the pristine C3NNT surface. As they were polar, all the complexes were concluded to be insoluble within an aqueous phase. The quantum molecular descriptors revealed the f-C3NNT nanocarriers to be more reactive than the C3NNT carrier. The drug was found to spontaneously and exothermically interact with f-C3NNT. As a result, f-C3NNT would be promising for TPA adsorption in drug delivery applications.

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References

  1. 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. 38:1–19. https://doi.org/10.30492/ijcce.2019.33786

    Article  CAS  Google Scholar 

  2. Jumintono J, Alkubaisy S, Yánez 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° C for 50 hours. Arch Razi Inst 76(4):923–931. https://doi.org/10.22092/ari.2021.355901.1735

  3. Gharibzadeh F, Vessally E, Edjlali L, M. Es’haghi, R. Mohammadi, (2020) A DFT study on sumanene, corannulene and nanosheet as the anodes in Li ion batteries. Iran. J. Chem Chem Eng 39:51–62. https://doi.org/10.30492/ijcce.2020.106867.3568

    Article  Google Scholar 

  4. Marofi F, Abdul‐Rasheed OF, Rahman HS, Budi HS, Jalil AT, Yumashev AV, ... Jarahian M (2021) CAR‐NK cell in cancer immunotherapy; A promising frontier. Cancer Sci 112(9):3427. https://doi.org/10.1111/cas.14993

  5. 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 40:691–703. https://doi.org/10.30492/ijcce.2020.122123.3987

    Article  Google Scholar 

  6. Kaur J, Gill G, Jeet K (2019) Characterization and biology of nanomaterials for drug delivery. Elsevier Amsterdam, The Netherlands

  7. 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. Int J Chem React Eng 20210063. https://doi.org/10.1515/ijcre-2021-0063

  8. 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

    Article  Google Scholar 

  9. 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

    Article  Google Scholar 

  10. 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. J Nanomater. https://doi.org/10.1155/2021/3250058

  11. 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):205–218. https://doi.org/10.1261/rna.069112.118

    Article  CAS  Google Scholar 

  12. 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

  13. 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

    Article  PubMed  Google Scholar 

  14. Zhuo Z, Wan Y, Guan D, Ni S, Wang L, Zhang Z.,... Zhang BT (2020) A loop‐based and AGO‐incorporated virtual screening model targeting AGO‐mediated miRNA–mRNA interactions for drug discovery to rescue bone phenotype in genetically modified mice. Adv Sci 7(13):1903451.https://doi.org/10.1002/advs.201903451

  15. 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

    Article  CAS  PubMed Central  Google Scholar 

  16. Lai W, Gui D, Wong M, Döring 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

  17. 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

  18. 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

    Article  CAS  Google Scholar 

  19. 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

  20. 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

    Article  Google Scholar 

  21. 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–S208

    Google Scholar 

  22. 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 3310:89–96

    Google Scholar 

  23. 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–S307

    Google Scholar 

  24. 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–S303

    Google Scholar 

  25. 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 3310:97–98

    Google Scholar 

  26. Karabulutlu EY, Turan GB, Karaman S (2021) Turkish validity and reliability study of cancer empowerment scale. Psychiatr Danub 3313:S314–S320

    Google Scholar 

  27. 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–S349

    Google Scholar 

  28. Hachem K, Jasim SA, Al‐Gazally ME, Riadi Y, Yasin G, Turki Jalil A, ... Dehno Khalaji A (2022) Adsorption of Pb (II) and Cd (II) by magnetic chitosan‐salicylaldehyde Schiff base: Synthesis, characterization, thermal study and antibacterial activity. J Chin Chem Soc. https://doi.org/10.1002/jccs.202100507

  29. Ji X, Peng B, Ding H, Cui B, Nie H, Yan Y (2021) Purification, structure and biological activity of pumpkin polysaccharides: a review. Food Rev Int 1–13

  30. Eslami M, Moradi M, Moradi R (2016) DFT investigation of hydrogen adsorption on the C3N nanotube. Vacuum 133:7–12

    Article  CAS  Google Scholar 

  31. Molani F, Jalili S, Schofield J (2016) A novel candidate for hydrogen storage: Ca-decorated zigzag C3N nanotube. Int J Hydrogen Energy 41(18):7431–7437

    Article  CAS  Google Scholar 

  32. 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. 11:163–173

    Article  CAS  Google Scholar 

  33. 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 14:1347–1363

    Article  CAS  Google Scholar 

  34. 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. Mol Simul 1–10. https://doi.org/10.1080/08927022.2021.2025234

  35. Tomasi J, Persico M (1994) Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent. Chem Rev 94:2027–2094

    Article  CAS  Google Scholar 

  36. 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 18:5597–5604

    Article  CAS  Google Scholar 

  37. 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. Diabetol Metab Syndr 14(1):1–6. https://doi.org/10.1186/s13098-022-00844-7

  38. 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 86:57–64

    Article  CAS  Google Scholar 

  39. 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 77:17–24

    Article  CAS  Google Scholar 

  40. 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. Anal Biochem 114736. https://doi.org/10.1016/j.ab.2022.114736

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  1. College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Songjiang, Shanghai, 201620, China

    Jia Yu Li, Yu Han Tang, Li Tang & Ling Yan Chen

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  1. Jia Yu Li
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JiaYu Li, YuHan Tang, Li Tang: conceptualization, investigation, software, methodology, writing—review & editing; LingYan Chen: project administration, writing—original draft, supervision.

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Correspondence to Ling Yan Chen.

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Li, J.Y., Tang, Y.H., Tang, L. et al. Adsorption of thiotepa anticancer drugs on the C3N nanotube as promising nanocarriers for drug delivery. J Mol Model 28, 249 (2022). https://doi.org/10.1007/s00894-022-05248-y

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