Research Article
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Year 2020, , 59 - 66, 15.12.2020
https://doi.org/10.33435/tcandtc.718807

Abstract

References

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  • A.A. Krayevsky, K.A. Watanabe, Modified Nucleosides as Anti-AIDS Drugs: Current Status and Perspectives, Bioinform, Moscow, (1993) p-211.
  • S. Tabata, M. Yamamoto, H. Goto, et al., Thymidine Catabolism as a Metabolic Strategy for Cancer Survival. Cell Report 19 (2017) 1313-1321.
  • R.A. Gaussian09, 1, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson et al., Gaussian, Inc, Wallingford CT., 2009.
  • A.D. Becke, Density-functional exchange-energy approximation with correct asymptotic behaviour. Physical Review A 38 (1988) 3098-3100.
  • C. Lee, W. Yang, R. G.Parr, Development of the colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B 37 (1988) 785-789.
  • R.G. Pearson, Absolute electronegativity and hardness correlated with molecular orbital theory. Proceedings of the National Academy of Sciences 83 (1986) 8440-8441.
  • F. Cheng, W. Li, Y. Zhou, J. Shen, Z. Wu, G. Liu, et al (2012) admetSAR: A comprehensive source and free tool for assessment of chemical ADMET properties. Journal of Chemical Information and Modelling 52 (2012) 3099-3105.
  • N. Cohen, S. W. Benson, Estimation of heats of formation of organic compounds by additivity methods. Chemical Reviews 93 (1993) 2419-2438.
  • E.J. Lien, Z.R. Guo, R.L. Li, C.T. Su, Use of dipole moment as a parameter in drug-receptor interaction and quantitative structure-activity relationship studies. Journal of Pharmaceutical Sciences 71 (1982) 641-655.
  • M.M. Hoque, M.A. Halim, M.G. Sarwar, M. Khan, Palladium‐catalyzed cyclization of 2‐alkynyl‐N‐ethanoyl anilines to indoles: synthesis, structural, spectroscopic, and mechanistic study. Journal of Physical Organic Chemistry 28 (2015) 732-742.
  • R.G. Parr, Z. Zhou, Absolute hardness: unifying concept for identifying shells and subshells in nuclei, atoms, molecules, and metallic clusters. Accounts of Chemical Research 26 (1993) 256-258.
  • M.L. Amin, P-glycoprotein inhibition for optimal drug delivery. Drug Target Insights 2013 (2013) 27-34.
  • P. Politzer, J.S. Murray, Molecular electrostatic potentials and chemical reactivity. Reviews in Computational Chemistry 2 (1991) 273-312.
  • P. Politzer, D.G.Truhlar (Eds.), Chemical applications of atomic and molecular electrostatic potentials, Plenum Press, NY, 1981.
  • M.C. Sanguinetti, M.T. Firouz, hERG potassium channels and cardiac arrhythmia. Nature 440 (2006) 463-469.

An Optimization and Pharmacokinetic Studies of some Thymidine Derivatives

Year 2020, , 59 - 66, 15.12.2020
https://doi.org/10.33435/tcandtc.718807

Abstract

Thymidine is a predecessor of nucleotides that forms DNA and plays a significant role in cell metabolism and as a co-enzyme. Most of the thymidine analogues have remarkable antiviral activity due to structural functions and are globally used as antiviral drugs. Modification of the hydroxyl (-OH) group of thymidine by acylation may causes changes in the property of thymidine which is investigated in this study. Herein, we relate the optimization of thymidine and its acylated analogues applying density functional theory (DFT) with B3LYP/3-21G level theory to demonstrate their thermal, frontier molecular orbital, the density of states (DOS) and molecular electrostatic potential (MEP) properties. Pharmacokinetic parameters are also enumerated to investigate absorption, metabolism, oral toxicity, and carcinogenicity of thymidine and its modified derivatives.

Supporting Institution

University of Chittagong

Thanks

Please take necessary steps to publish our manuscript to the TC&TC

References

  • Sax, R.J. Lewis, The following list of chemicals known or believed to be teratogens is drawn primarily from dangerous properties of industrial materials, 7th Ed., Wiley, 1988.
  • A.A. Krayevsky, K.A. Watanabe, Modified Nucleosides as Anti-AIDS Drugs: Current Status and Perspectives, Bioinform, Moscow, (1993) p-211.
  • S. Tabata, M. Yamamoto, H. Goto, et al., Thymidine Catabolism as a Metabolic Strategy for Cancer Survival. Cell Report 19 (2017) 1313-1321.
  • R.A. Gaussian09, 1, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson et al., Gaussian, Inc, Wallingford CT., 2009.
  • A.D. Becke, Density-functional exchange-energy approximation with correct asymptotic behaviour. Physical Review A 38 (1988) 3098-3100.
  • C. Lee, W. Yang, R. G.Parr, Development of the colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B 37 (1988) 785-789.
  • R.G. Pearson, Absolute electronegativity and hardness correlated with molecular orbital theory. Proceedings of the National Academy of Sciences 83 (1986) 8440-8441.
  • F. Cheng, W. Li, Y. Zhou, J. Shen, Z. Wu, G. Liu, et al (2012) admetSAR: A comprehensive source and free tool for assessment of chemical ADMET properties. Journal of Chemical Information and Modelling 52 (2012) 3099-3105.
  • N. Cohen, S. W. Benson, Estimation of heats of formation of organic compounds by additivity methods. Chemical Reviews 93 (1993) 2419-2438.
  • E.J. Lien, Z.R. Guo, R.L. Li, C.T. Su, Use of dipole moment as a parameter in drug-receptor interaction and quantitative structure-activity relationship studies. Journal of Pharmaceutical Sciences 71 (1982) 641-655.
  • M.M. Hoque, M.A. Halim, M.G. Sarwar, M. Khan, Palladium‐catalyzed cyclization of 2‐alkynyl‐N‐ethanoyl anilines to indoles: synthesis, structural, spectroscopic, and mechanistic study. Journal of Physical Organic Chemistry 28 (2015) 732-742.
  • R.G. Parr, Z. Zhou, Absolute hardness: unifying concept for identifying shells and subshells in nuclei, atoms, molecules, and metallic clusters. Accounts of Chemical Research 26 (1993) 256-258.
  • M.L. Amin, P-glycoprotein inhibition for optimal drug delivery. Drug Target Insights 2013 (2013) 27-34.
  • P. Politzer, J.S. Murray, Molecular electrostatic potentials and chemical reactivity. Reviews in Computational Chemistry 2 (1991) 273-312.
  • P. Politzer, D.G.Truhlar (Eds.), Chemical applications of atomic and molecular electrostatic potentials, Plenum Press, NY, 1981.
  • M.C. Sanguinetti, M.T. Firouz, hERG potassium channels and cardiac arrhythmia. Nature 440 (2006) 463-469.
There are 16 citations in total.

Details

Primary Language English
Subjects Chemical Engineering
Journal Section Research Article
Authors

Sarkar M. A. Kawsar

Mohammed Anowar Hossain 0000-0002-7445-8183

Publication Date December 15, 2020
Submission Date April 12, 2020
Published in Issue Year 2020

Cite

APA Kawsar, S. M. A., & Hossain, M. A. (2020). An Optimization and Pharmacokinetic Studies of some Thymidine Derivatives. Turkish Computational and Theoretical Chemistry, 4(2), 59-66. https://doi.org/10.33435/tcandtc.718807
AMA Kawsar SMA, Hossain MA. An Optimization and Pharmacokinetic Studies of some Thymidine Derivatives. Turkish Comp Theo Chem (TC&TC). December 2020;4(2):59-66. doi:10.33435/tcandtc.718807
Chicago Kawsar, Sarkar M. A., and Mohammed Anowar Hossain. “An Optimization and Pharmacokinetic Studies of Some Thymidine Derivatives”. Turkish Computational and Theoretical Chemistry 4, no. 2 (December 2020): 59-66. https://doi.org/10.33435/tcandtc.718807.
EndNote Kawsar SMA, Hossain MA (December 1, 2020) An Optimization and Pharmacokinetic Studies of some Thymidine Derivatives. Turkish Computational and Theoretical Chemistry 4 2 59–66.
IEEE S. M. A. Kawsar and M. A. Hossain, “An Optimization and Pharmacokinetic Studies of some Thymidine Derivatives”, Turkish Comp Theo Chem (TC&TC), vol. 4, no. 2, pp. 59–66, 2020, doi: 10.33435/tcandtc.718807.
ISNAD Kawsar, Sarkar M. A. - Hossain, Mohammed Anowar. “An Optimization and Pharmacokinetic Studies of Some Thymidine Derivatives”. Turkish Computational and Theoretical Chemistry 4/2 (December 2020), 59-66. https://doi.org/10.33435/tcandtc.718807.
JAMA Kawsar SMA, Hossain MA. An Optimization and Pharmacokinetic Studies of some Thymidine Derivatives. Turkish Comp Theo Chem (TC&TC). 2020;4:59–66.
MLA Kawsar, Sarkar M. A. and Mohammed Anowar Hossain. “An Optimization and Pharmacokinetic Studies of Some Thymidine Derivatives”. Turkish Computational and Theoretical Chemistry, vol. 4, no. 2, 2020, pp. 59-66, doi:10.33435/tcandtc.718807.
Vancouver Kawsar SMA, Hossain MA. An Optimization and Pharmacokinetic Studies of some Thymidine Derivatives. Turkish Comp Theo Chem (TC&TC). 2020;4(2):59-66.

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Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)