Nghiên cứu sự tương tác giữa cacboplatin với guanine bằng phương pháp tính toán hóa học lượng tử
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DOI:
https://doi.org/10.15625/2525-2321.2017-00468Keywords:
Anticancer, cisplatin, carboplatin, DFT, NBO chargeAbstract
carboplatin and the purine base site of DNA using guanine as a model reactant. Thermodynamic parameters, electronic structures, bonding characteristics and spectroscopic properties of the resulting complexes are investigated in the framework of density functional theory (B3LYP functional) along with correlation consistent basis sets. The computed results show that these interactions are dominated by electrostatic effects, namely the H-bond contributions, and there exists a charge flow from H atoms of ligands to O atoms of carboplatin when the hydrogen bond was formed.
Keywords. Anticancer, cisplatin, carboplatin, DFT, NBO charge.
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References
anticancer compounds, J. Med., 24, 209-265 (1993).
Weiss R. B. and Christian M. C. New cisplatin analogues in development, Drugs, 46, 360-377 (1993).
Howell S. B. Platinum and other metal coordination compounds in cancer chemotherapy, Springer Science & Business Media (2013).
Wong E. and Giandomenico C. M. Current status of platinum-based antitumor drugs, Chem Rev, 99,
-2466 (1999).
Boulikas T., Pantos A., Bellis E., Christofis P. Designing platinum compounds in cancer: structures and mechanisms, Cancer Ther, 5, 537-583 (2007).
Anconi Cleber P. A.; da Silva Delgado L., dos Reis A., João B., De Almeida, W. B., Luiz Costa A. S., Dos Santos H. F. Inclusion complexes of α-cyclodextrin and the cisplatin analogues oxaliplatin, carboplatin and nedaplatin: A theoretical approach, Chem Phys Lett, 515, 127-131 (2011).
Di Pasqua A. J., Goodisman J., Dabrowiak J. C. Understanding How the Platinum Anticancer Drug Carboplatin Works: From the Bottle to the Cell, Inorganica Chimica Acta, 389, 29-35 (2012).
Deepak K. J., Gunjan T., Ranjana M., Suman K. Carboplatin interaction with calf-thymus DNA: A FTIR spectroscopic approach, Journal of Molecular Structure, 969, 126-129 (2010).
Jangir D. K., Mehrotra R. Raman spectroscopic evaluation of DNA adducts of a platinum containing anticancer drug, Spectrochim Acta A Mol Biomol Spectrosc., 130, 386-389 (2014).
Frisch M., Trucks G., Schlegel H. B., Scuseria G., Robb M., Cheeseman J., Scalmani G., Barone V., Mennucci B., and Petersson G. E., Gaussian 09: Gaussian, Inc. Wallingford, CT (2009).
Pierre H., Kohn W. Inhomogeneous Electron Gas, Physical Review B, 136, 864-871 (1964).
Joshi A. M., Tucker M. H., Delgass W. N., Thomson K. T. CO adsorption on pure and binary-alloy gold clusters: a quantum chemical study, Journal of Chemical Physics, 125, 194707-194720 (2006).
Hah S. S., Stivers K. M., de Vere White R. W., Henderson P. T. Kinetics of carboplatin-DNA binding in genomic DNA and bladder cancer cells as determined by accelerator mass spectrometry, Chem Res Toxicol, 19, 622-626 (2006).
Reed A., Cuptisb L. A., Weinhold F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint, Chem. Rev., 88, 899-926 (1988).
Phạm Vũ Nhật, Nguyễn Đình Cung Tiến, Nguyễn Hoàng Phương. Sự tương tác giữa cis-[PtCl2(NH3)2] và cis-[PtCl2(iPram(Hpz)] với guanine: Một nghiên cứu trên cơ sở lý thuyết phiếm hàm mật độ, Tạp chí Khoa học Trường Đại học Cần Thơ, 37, 97-107 (2015).
