Studies of ab initio and Monte Carlo simulation on interaction of fluorouracil anticancer drug with carbon nanotube
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Abstract
Abstract In this study, we have carried out the calculation for the interaction of fluorouracil anticancer drug with carbon nanotube using Hartree-Fock theory with 3-21G basis set and molecular mechanic/Monte Carlo simulation (with MM+, AMBER, and OPLS force field) in the gas phase, methanol, and water solvents at various temperatures (298 up to 312 K). The obtained results of potential energy, Gibbs free energy, enthalpy, entropy, and dipole moment value changes are compared in gas phase, methanol, and water, and the temperature effects on the stability of the interaction between fluorouracil anticancer drug and carbon nanotube in gas phase, methanol, and water solvents.
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Research context
OpenAlex topics: Carbon Nanotubes in Composites · Fullerene Chemistry and Applications · Polymer Nanocomposite Synthesis and Irradiation
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (33)
Show source-provided references
1. Dorr RT, Von-Hoff DD: Cancer Chemotherapy Handbook. 2nd edition. Norwalk: Appleton and Lange; 1994:27–28.
2. Chu E: Clinical colorectal cancer: ode to 5-fluorouracil. Clin. Colorectal Cancer 2007,6(9):609. 10.3816/CCC.2007.n.02910.3816/CCC.2007.n.029 ↗
3. Longley DB, Harkin DP, Johnston PG: 5-fluorouracil: mechanisms of action and clinical strategies. Nat. Rev. Cancer May 2003,3(5):330–338. 10.1038/nrc107410.1038/nrc1074 ↗
4. van der Wilt CL, Marinelli A, Pinedo HM, Cloos J, Smid K, van de Velde CJ, Peters GJ: The effects of different routes of administration of 5-fluorouracil on thymidylase synthase inhibition in the rat. Eur. J. Cancer 1995,31A(5):754–760.10.1016/0959-8049(94)00477-M ↗
5. McEvoy GK (Ed): AHFS 2006 Drug Information. Bethesda: American Society of Health-System Pharmacists; 2006:1052–1056.
6. McEvoy GK (Ed): AHFS 2005 Drug Information. Bethesda: American Society of Health-System Pharmacists; 2005:1020–1025.
7. Dekker C: Carbon nanotubes as molecular quantum wires. Physics Today. 1999,52(5):22–28. 10.1063/1.88265810.1063/1.882658 ↗
8. Bonard JM, Kind H, Stöckli T, Nilsson LO: Field emission from carbon nanotubes: the first five years. Solid State Electron. 2001, 45: 893. 10.1016/S0038-1101(00)00213-610.1016/S0038-1101(00)00213-6 ↗
9. Kong J, Franklin NR, Zhou C, Chapline M, Peng G, Cho SK, Dai H: Nanotube molecular wires as chemical sensors. Science 2000, 287: 622–625. 10.1126/science.287.5453.62210.1126/science.287.5453.622 ↗
10. Artukovic E, Kaempgen M, Hecht DS, Roth S, Gruner G: Transparent and flexible carbon nanotube transistors. Nano Lett. 2005, 5: 757–760. 10.1021/nl050254o10.1021/nl050254o ↗
11. Hines DR, Mezhenny S, Breban M, Williams ED, Ballarotto VW, Esen G, Southard A, Fuhrer MS: Nanotransfer printing of organic and carbon nanotube thin-film transistors on plastic substrates. Appl. Phys. Lett. 2005, 86: 163101. 10.1063/1.190180910.1063/1.1901809 ↗
12. Selvarasah S, Chen C-L, Chao S-H, Makaram P, Busnaina A, Dokmeci MR: A three dimensional thermal sensor based on single-walled carbon nanotubes. In Proceedings of the 14th International Conference on Solid-State Sensors, Actuators and Microsystems (Transducers '07). Lyon; 2007:1023–1026. 10–14 Jun 10–14 Jun
13. Fung CKM, Wong VTS, Chan RHM, Li WJ: Dielectrophoretic batch fabrication of bundled carbon nanotube thermal sensors. IEEE Trans. Nanotechnology 2004, 3: 395–403. 10.1109/TNANO.2004.83415610.1109/TNANO.2004.834156 ↗
14. Fung CKM: Fabrication of CNT-based MEMS piezoresistive pressure sensors using DEP nanoassembly. In Proceedings of the 5th International Conference on Nanotechnology (IEEENANO). Nagoya: Nagoya; 2005:199–202. 11–15 Jul 11–15 Jul
15. Dresselhaus MS, Dresselhaus G, Eklund PC: Science of Fullerenes and Carbon Nanotubes. San Diego: Academic Press; 1996.
16. Ebbesen TW (Ed): Carbon Nanotubes: Preparation and Properties. Boca Raton: CRC Press; 1997.
17. Thess A, Lee R, Nikolaev P, Dai H, Petit P, Robert J, Xu C, Lee YH, Kim SG, Rinzler AG, Colbert DT, Scuseria GE, Tomanek D, Fischer JE, Smalley RE: Crystalline ropes of metallic carbon nanotubes. Science 1996, 273: 483. 10.1126/science.273.5274.48310.1126/science.273.5274.483 ↗
18. Ivanov V, Nagy JB, Lambin P, Lucas A, Zhang XB, Zhang XF, Bernaerts D, Van Tendeloo G, Amellinckx S, Van Landuyt J: The study of carbon nanotubules produced by catalytic method. Chem. Phys. Lett. 1994, 223: 329. 10.1016/0009-2614(94)00467-610.1016/0009-2614(94)00467-6 ↗
19. Ehlich R, Biro LP, Hertel IV: Growth of nanotubes by decomposition of C60 on transitional metal surfaces. Synth. Met. 1999, 103: 2486. 10.1016/S0379-6779(98)01069-810.1016/S0379-6779(98)01069-8 ↗
20. Bir´o LP, Ehlich R, Tellgmann R, Gromov A, Krawetz N, Tschaplyguine M, Pohl M-M, Zsoldos E, V´ertesy Z, Horv´ath ZE, Campbell EEB: Growth of carbon nanotubes by fullerene decomposition in the presence of transition metals. Chem. Phys. Lett. 1999, 306: 155. 10.1016/S0009-2614(99)00433-910.1016/S0009-2614(99)00433-9 ↗
21. Meng S, Maragakis P, Papaloukas C, Kaxiras E: DNA nucleoside interaction and identification with carbon nanotubes. Nano Lett. 2007, l7: 45. No1 No110.1021/nl0619103 ↗
22. Cuniberti G, Yi J, Porto M: arXiv: Pure-carbon ring transistor: role of topology and structure. Appl. Phys. Lett. 2002, 81: 850. 10.1063/1.149719510.1063/1.1497195 ↗
23. Flahaut E, Peigney A, Laurent CH, Rousset A: Synthesis of single-walled carbon nanotube-Co-MgO composite powders and extraction of the nanotubes. J. Mater. Chem. 2000, 10: 249. 10.1039/a908593i10.1039/a908593i ↗
24. Sugai T, Omote H, Bandow S, Tanaka N, Shinohara H: Carbon nanotubes by high-temperature pulsed arc discharge. J. Chem. Phys. 2000, 112: 6000. 10.1063/1.48117210.1063/1.481172 ↗
25. Zhu H, Xu C, Wei B, Wu D: A new method for synthesizing double-walled carbon nanotubes. Carbon 2002, 40: 2021. 10.1016/S0008-6223(02)00040-410.1016/S0008-6223(02)00040-4 ↗
26. Nsangou M, Jaidane NE, Ben Z: Lakhdar: Internet electronic. J. Molecular Design. 2006, 5: 89–101.
27. Young D: Cytoclonal Pharmaceutics Inc.: Introduction to computational chemistry. Chem. Aust. 1998, 11: 5.
28. Monajjemi M, Chahkandi B: Study of the hydrogen bond indifferent orientations of adenine-thymine base pairs: an ab initio study. J. Mol. Struct. (THEOCHEM) 2004, 714: 43.10.1016/j.theochem.2004.09.048 ↗
29. Jorgensen WL: Biological reactions are slow in absence of a catalyst. Adv. Chem. Phys. 1988, 70: 469.
30. Metropolis NA, Rosenbluth AW, Teller AH, Teller E: Equation of state calculations by fast computing machines. J. Chem. Phys. 1953, 21: 10–87.10.1063/1.1699114 ↗
31. Haeri HH, Hashemianzadeh SM, Monajjemi M: Temperature effects on the stochastic gating of the IP3R calcium release channel: a numerical simulation study. J. Biol. Syst. 2009, 17: 817–852. 10.1142/S021833900900305810.1142/S0218339009003058 ↗
32. HyperChem 7.0. Gainesville: Hypecube Inc; 2001.
33. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, et al.: Gaussian 98 Revision A.6. Pittsburgh: Gaussian, Inc; 1998.