Quantum-chemical properties of diclofenac

TitleQuantum-chemical properties of diclofenac
Publication TypeJournal Article
Year of Publication2016
AuthorsSyrovaya, AO, Chekman, IS, Levashova, OL, Kozub, SM
Abbreviated Key TitleDopov. Nac. akad. nauk Ukr.
DOI10.15407/dopovidi2016.09.094
Issue9
SectionChemistry
Pagination94-98
Date Published9/2016
LanguageUkrainian
Abstract

Diclofenac sodium is a nonsteroidal antiinflammatory drug, which is widely used in medical practice. The studies of quantum-chemical properties of diclofenac are carried out. An optimization of the molecular geometry is made by the means of the PM3 method and Polak – Ribiere algorithm. The atomic charges, total dipole moment of the molecule, and characteristics of molecular orbitals are determined. The negative electrostatic potential of diclofenac is on oxygen and nitrogen atoms. Diclofenac is a soft reagent according to the HOMO-LUMO gap. The established quantum-chemical properties of diclofenac may become a basis of its molecular mechanisms of pharmacological action.
Keywordsdiclofenac sodium, quantum-chemical properties, spatial structure
References: 
  1. Mashkovskii M. D. Drugs, Moscow: Novaia Volna, 2012 (in Russian).
  2. Chekman I. S., Horchakova N. O., Tumanov V. A. et al. Pharmacology: The textbook, Kyiv: Vyshcha Shkola, 2001 (in Ukrainian).
  3. Syrovaya A. O., Levashova O. L., Andreeva S. V. J. Chem. Pharm. Res., 2015, 7, No 1: 307–311.
  4. Tishakova T. S., Levashova O. L., Suhdeep S. et al. Eur. Appl. Sci., 2015, No 5: 82–85.
  5. Zviahintseva T. V., Chekman I.S., Syrova H. O., Nebesna T. Yu. Farmatsevtychnyi Zh., 2010, No 1: 75–79 (in Ukrainian).
  6. Champion G. D., Feng P. H., Azuma T. et. al. Drugs, 1997, 53: 6–19. https://doi.org/10.2165/00003495-199753010-00002
  7. Viktorov A. P. Sovremennye Problemy Toksikologii, 1998, No 2: 87–91 (in Russian).
  8. Kovalenko V. N., Ed. Compendium 2013 – drugs, Kyiv: MORION, 2013 (in Russian).
  9. Kozachok N. N., Seliuk M. N., Bychkova S. A., Besaga V. V. Novosti Meditsyny i Farmatsii, 2007, No 8: 3–4 (in Russian).
  10. Chekman I. S. Quantum pharmacology, Kyiv: Naukova Dumka, 2012 (in Ukrainian).
  11. Chekman I. S., Kazakova O. O., Nebesna T. Yu. Zh. NAMN Ukrainy, 2008, 14, No 4: 636–650 (in Ukrainian).
  12. Minkin V. I., Simkin B. Ya., Miniaev R. M. Theory of molecule structure, Rostov-on-Don: Feniks, 1997 (in Russian).
  13. Soloviov M. E., Soloviov M. M. Computer-aided chemistry, Moscow: Solon-press, 2005 (in Russian).
  14. Kier L. B., Ed. Molecular orbital studies in chemical pharmacology, New York: Springer, 1970.
  15. Apostolova E. S., Mikhailiuk A. I., Tsyrelson V. G. Quantum-chemical description of reactions, Moscow: Izd. Tsentr MORF, 1999 (in Russian).