A Facile Adsorption of Fluorouracil Anticancer by the Assistance of a Boron Nitride Nanoflake: DFT Insights
DOI:
https://doi.org/10.22034/advjse042015Keywords:
Adsorption, Anticancer, DFT, Fluorouracil, InteractionAbstract
Density functional theory (DFT) calculations were performed to provide insights into a facile adsorption of fluorouracil (FU) anticancer by the assistance of a representative boron nitride (BN) nanoflake. The singular models were optimized to prepare the minimized energy structures and their combinations were re-optimized to obtain the models of FU@BN complexes. Three complexes were found with different levels of adsorption strengths based on the orientation of molecular site of FU towards the BN surface. In this case, the models were achievable based on the structural energies and additional electronic features evaluations showed possibility of distinguishing the models by their frontier molecular orbitals (FMO) features. As a consequence, the models of FU@BN complexes were achievable and their electronic features indicated both of sensing and distinguishing features for confirming a facile adsorption of FU anticancer by the assistance of a boron nitride (BN) nanoflake.
References
Wang M, Wang Z, Sun H, Wang J, Shen C, Weng G, Chai X, Li H, Cao D, Hou T. Deep learning approaches for de novo drug design: an overview. Current Opinion in Structural Biology. 2022; 72: 135.
Aghili SS, Pourzal A, Mosaddad SA, Amookhteh S. COVID-19 risk management in dental offices: a review article. Open Access Macedonian Journal of Medical Sciences. 2022; 10: 763.
Ranjbar R, Shahreza MH. Prevalence, antibiotic-resistance properties and enterotoxin gene profile of Bacillus cereus strains isolated from milk-based baby foods. Tropical Journal of Pharmaceutical Research. 2017; 16: 1931.
Mashak Z, Jafariaskari S, Alavi I, Sakhaei Shahreza M, Safarpoor Dehkordi F. Phenotypic and genotypic assessment of antibiotic resistance and genotyping of vacA, cagA, iceA, oipA, cagE, and babA2 alleles of helicobacter pylori bacteria isolated from raw meat. Infection and Drug Resistance. 2020; 13: 257.
Mosaddad SA, Abdollahi Namanloo R, Ghodsi R, Salimi Y, Taghva M, Naeimi Darestani M. Oral rehabilitation with dental implants in patients with systemic sclerosis: a systematic review. Immunity, Inflammation and Disease. 2023; 11: e812.
Saliminasab M, Jabbari H, Farahmand H, Asadi M, Soleimani M, Fathi A. Study of antibacterial performance of synthesized silver nanoparticles on streptococcus mutans bacteria. Nanomedicine Research Journal. 2022; 7: 391.
Hasanpour Dehkordi A, Khaji L, Sakhaei Shahreza MH, Mashak Z, Safarpoor Dehkordi F, Safaee Y, Hosseinzadeh A, Alavi I, Ghasemi E, Rabiei-Faradonbeh M. One-year prevalence of antimicrobial susceptibility pattern of methicillin-resistant staphylococcus aureus recovered from raw meat. Tropical Biomedicine. 2017; 34: 396.
Ranjbar R, Shahreza MH, Rahimi E, Jonaidi-Jafari N. Methicillin-resistant Staphylococcus aureus isolates from Iranian restaurant food samples: panton-valentine leukocidin, SCCmec phenotypes and antimicrobial resistance. Tropical Journal of Pharmaceutical Research. 2017; 16: 1939.
Darestani MN, Houshmand B, Mosaddad SA, Talebi M. Assessing the surface modifications of contaminated sandblasted and acid-etched implants through diode lasers of different wavelengths: an in-vitro study. Photobiomodulation, Photomedicine, and Laser Surgery. 2023.
Ebadian B, Fathi A, Khodadad S. Comparison of the effect of four different abutment screw torques on screw loosening in single implant-supported prosthesis after the application of mechanical loading. International Journal of Dentistry. 2021; 2021: 3595064.
Torkan S, Shahreza MH. VacA, CagA, IceA and OipA genotype status of Helicobacter pylori isolated from biopsy samples from Iranian dogs. Tropical Journal of Pharmaceutical Research. 2016; 15: 377.
Mosaddad SA, Namanloo RA, Aghili SS, Maskani P, Alam M, Abbasi K, Nouri F, Tahmasebi E, Yazdanian M, Tebyaniyan H. Photodynamic therapy in oral cancer: a review of clinical studies. Medical Oncology. 2023; 40: 91.
Fathi A, Giti R, Farzin M. How different influential factors affect the color and translucency of y-ztp: a review of the literature. Annals of Dental Specialty. 2018; 6: 338.
Ren X, Chen D, Wang Y, Li H, Zhang Y, Chen H, Li X, Huo M. Nanozymes-recent development and biomedical applications. Journal of Nanobiotechnology. 2022; 20: 92.
Mosaddad SA, Rasoolzade B, Namanloo RA, Azarpira N, Dortaj H. Stem cells and common biomaterials in dentistry: a review study. Journal of Materials Science: Materials in Medicine. 2022; 33: 55.
Mosharraf R, Molaei P, Fathi A, Isler S. Investigating the effect of nonrigid connectors on the success of tooth-and-implant-supported fixed partial prostheses in maxillary anterior region: a finite element analysis (FEA). International Journal of Dentistry. 2021; 2021: 5977994.
Giordano D, Biancaniello C, Argenio MA, Facchiano A. Drug design by pharmacophore and virtual screening approach. Pharmaceuticals. 2022; 15: 646.
Sun D, Gao W, Hu H, Zhou S. Why 90% of clinical drug development fails and how to improve it?. Acta Pharmaceutica Sinica B. 2022; 12: 3049.
Esfahani S, Akbari J, Soleimani-Amiri S, Mirzaei M, Ghasemi Gol A. Assessing the drug delivery of ibuprofen by the assistance of metal-doped graphenes: insights from density functional theory. Diamond and Related Materials. 2023; 135: 109893.
Malik MK, Bhatt P, Kumar T, Singh J, Kumar V, Faruk A, Fuloria S, Fuloria NK, Subrimanyan V, Kumar S. Significance of chemically derivatized starch as drug carrier in developing novel drug delivery devices. The Natural Products Journal. 2023; 13: 40.
Siegel RL, Miller KD, Wagle NS, Jemal A. Cancer statistics, 2023. CA: A Cancer Journal for Clinicians. 2023; 73: 17.
Paprocka R, Wiese-Szadkowska M, Janciauskiene S, Kosmalski T, Kulik M, Helmin-Basa A. Latest developments in metal complexes as anticancer agents. Coordination Chemistry Reviews. 2022; 452: 214307.
Ghamsari PA, Samadizadeh M, Mirzaei M. Halogenated derivatives of cytidine: Structural analysis and binding affinity. Journal of Theoretical and Computational Chemistry. 2020; 19: 2050033.
Zhang H, Fan T, Chen W, Li Y, Wang B. Recent advances of two-dimensional materials in smart drug delivery nano-systems. Bioactive Materials. 2020; 5: 1071.
Mu W, Chu Q, Liu Y, Zhang N. A review on nano-based drug delivery system for cancer chemoimmunotherapy. Nano-Micro Letters. 2020; 12: 1.
Zong TX, Silveira AP, Morais JA, Sampaio MC, Muehlmann LA, Zhang J, Jiang CS, Liu SK. Recent advances in antimicrobial nano-drug delivery systems. Nanomaterials. 2022; 12: 1855.
Kumar N, Chamoli P, Misra M, Manoj MK, Sharma A. Advanced metal and carbon nanostructures for medical, drug delivery and bio-imaging applications. Nanoscale. 2022; 14: 3987.
Nyholm N, Espallargas N. Functionalized carbon nanostructures as lubricant additives–a review. Carbon. 2023; 201: 1200.
Antunes JM, Pereira AF, Sakharova NA. Overview on the evaluation of the elastic properties of non-carbon nanotubes by theoretical approaches. Materials. 2022; 15: 3325.
Sun Q, Li XH, Wang KX, Ye TN, Chen JS. Inorganic non-carbon supported Pt catalysts and synergetic effects for oxygen reduction reaction. Energy & Environmental Science. 2023.
Han N, Wang S, Rana AK, Asif S, Klemeš JJ, Bokhari A, Long J, Thakur VK, Zhao X. Rational design of boron nitride with different dimensionalities for sustainable applications. Renewable and Sustainable Energy Reviews. 2022; 170: 112910.
Cheng Y, Han Y, Zhang W, Zeng L, Long Y, Wang S, Weng Q. Gram-scale synthesis of boron nitride nanosheets by salt-template method for anticancer drug delivery. Chemical Engineering Journal. 2022; 437: 135304.
Sheikhi M, Kaviani S, Azarakhshi F, Shahab S. Superalkali X3O (X= Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: a DFT approach. Computational and Theoretical Chemistry. 2022; 1212: 113722.
Hosseinzadeh E, Foroumadi A, Firoozpour L. A DFT study on the transition metal doped BN and AlN nanocages as a drug delivery vehicle for the cladribine drug. Journal of Molecular Liquids. 2023; 374: 121262.
Saadh MJ, Harismah K, Ruiz-Balvin MC, Da M, Arias-Gonzales JL, Cotrina-Aliaga JC, Mohany M, Mirzaei M, Akhavan-Sigari R. Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug. Computational and Theoretical Chemistry. 2023; 1224: 114125.
Pinedo HM, Peters GF. Fluorouracil: biochemistry and pharmacology. Journal of Clinical Oncology. 1988; 6: 1653.
Entezar-Almahdi E, Mohammadi-Samani S, Tayebi L, Farjadian F. Recent advances in designing 5-fluorouracil delivery systems: a stepping stone in the safe treatment of colorectal cancer. International Journal of Nanomedicine. 2020; 15: 5445.
Valencia-Lazcano AA, Hassan D, Pourmadadi M, Behzadmehr R, Rahdar A, Medina DI, Díez-Pascual AM. 5-Fluorouracil nano-delivery systems as a cutting-edge for cancer therapy. European Journal of Medicinal Chemistry. 2023; 246: 114995.
Ayers M. ChemSpider: the free chemical database. Reference Reviews. 2012; 26: 45.
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, et al. Gaussian 09 program. Gaussian Inc. Wallingford, CT. 2009.
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