Year 2020, Volume 3 , Issue 1, Pages 9 - 13 2020-06-20

Paracetamol is a drug used to relieve pain and fever. It is also known as acetaminophen and APAP. It's typically used to relieve mild to moderate pain. Gaussian software programs 09 conducted theoretical study to find Paracetamol reactivity. Density Functional Theory (DFT) on a best set 6-31++G using to determine geometrical structure and energy bandgap. Frontier molecular orbitals estimated to find the properties of the molecule. Atomic charge distribution was conformed the charge on each atom in the molecular structure. Molecular electrostatic potential evolution for the paracetamol structure and show that structures with high electronegativity.
Paracetamol, Density functional theory
  • Reference 1. Lee, J.J. and D.L. Simmons, Antipyretic therapy: Clinical pharmacology, in Handbook of clinical neurology. 2018, Elsevier. p. 869-881. 2. Belay, E.D., et al., Reye's syndrome in the United States from 1981 through 1997. New England Journal of Medicine, 1999. 340(18): p. 1377-1382. 3. Graham, G.G., et al., The modern pharmacology of paracetamol: therapeutic actions, mechanism of action, metabolism, toxicity and recent pharmacological findings. Inflammopharmacology, 2013. 21(3): p. 201-232. 4. Cooper, D., et al., Editors. Comprehensive Medicinal Chemistry. 1990, Oxford: Pergamon. 5. Gazzard, B., et al., The binding of paracetamol to plasma proteins of man and pig. Journal of Pharmacy and Pharmacology, 1973. 25(12): p. 964-967. 6. Prescott, L., et al., Paracetamol disposition and metabolite kinetics in patients with chronic renal failure. European journal of clinical pharmacology, 1989. 36(3): p. 291-297. 7. Ogemdi, I.K., A Review on the Properties and Uses of Paracetamol. International Journal of Pharmacy and Chemistry, 2019. 5(3): p. 31. 8. Jóźwiak-Bebenista, M. and J.Z. Nowak, Paracetamol: mechanism of action, applications and safety concern. Acta poloniae pharmaceutica, 2014. 71(1): p. 11-23. 9. Ahmed, L., R. OMER, and H. Kebiroglu, A theoretical study on Dopamine molecule. Journal of Physical Chemistry and Functional Materials. 2(2): p. 66-72. 10. Zhou, Z., et al., Calculation of the energy of activation in the electron transfer reaction not involving the bond rupture at the electrode. Journal of Molecular Structure: THEOCHEM, 2000. 505(1-3): p. 247-255. 11. Zhou, Z., A. Fu, and D. Du, Studies on density functional theory for the electron‐transfer reaction mechanism between M–C6H6 and M+–C6H6 complexes in the gas phase. International Journal of Quantum Chemistry, 2000. 78(3): p. 186-194. 12. Minton, N., A. Baird, and J. Henry, Modulation of the effects of salbutamol by propranolol and atenolol. European journal of clinical pharmacology, 1989. 36(5): p. 449-453. 13. Padmaja, L., et al., Density functional study on the structural conformations and intramolecular charge transfer from the vibrational spectra of the anticancer drug combretastatin‐A2. Journal of Raman Spectroscopy: An International Journal for Original Work in all Aspects of Raman Spectroscopy, Including Higher Order Processes, and also Brillouin and Rayleigh Scattering, 2009. 40(4): p. 419-428.
Primary Language en
Subjects Physics, Applied
Journal Section Articles
Authors

Orcid: 0000-0003-2181-1972
Author: Lana AHMED OMER (Primary Author)
Institution: FIRAT ÜNİVERSİTESİ
Country: Turkey


Orcid: 0000-0002-3774-6071
Author: Rebaz OMER
Institution: FIRAT ÜNİVERSİTESİ
Country: Turkey


Supporting Institution Firat University
Dates

Application Date : May 11, 2020
Acceptance Date : May 22, 2020
Publication Date : June 20, 2020

Bibtex @research article { jphcfum735677, journal = {Journal of Physical Chemistry and Functional Materials}, issn = {2651-3080}, eissn = {2651-3080}, address = {}, publisher = {Niyazi BULUT}, year = {2020}, volume = {3}, pages = {9 - 13}, doi = {}, title = {Computational Study on Paracetamol Drug}, key = {cite}, author = {Ahmed, Lana and Omer, Rebaz} }
APA Ahmed, L , Omer, R . (2020). Computational Study on Paracetamol Drug . Journal of Physical Chemistry and Functional Materials , 3 (1) , 9-13 . Retrieved from https://dergipark.org.tr/en/pub/jphcfum/issue/54729/735677
MLA Ahmed, L , Omer, R . "Computational Study on Paracetamol Drug" . Journal of Physical Chemistry and Functional Materials 3 (2020 ): 9-13 <https://dergipark.org.tr/en/pub/jphcfum/issue/54729/735677>
Chicago Ahmed, L , Omer, R . "Computational Study on Paracetamol Drug". Journal of Physical Chemistry and Functional Materials 3 (2020 ): 9-13
RIS TY - JOUR T1 - Computational Study on Paracetamol Drug AU - Lana Ahmed , Rebaz Omer Y1 - 2020 PY - 2020 N1 - DO - T2 - Journal of Physical Chemistry and Functional Materials JF - Journal JO - JOR SP - 9 EP - 13 VL - 3 IS - 1 SN - 2651-3080-2651-3080 M3 - UR - Y2 - 2020 ER -
EndNote %0 Journal of Physical Chemistry and Functional Materials Computational Study on Paracetamol Drug %A Lana Ahmed , Rebaz Omer %T Computational Study on Paracetamol Drug %D 2020 %J Journal of Physical Chemistry and Functional Materials %P 2651-3080-2651-3080 %V 3 %N 1 %R %U
ISNAD Ahmed, Lana , Omer, Rebaz . "Computational Study on Paracetamol Drug". Journal of Physical Chemistry and Functional Materials 3 / 1 (June 2020): 9-13 .
AMA Ahmed L , Omer R . Computational Study on Paracetamol Drug. Journal of Physical Chemistry and Functional Materials. 2020; 3(1): 9-13.
Vancouver Ahmed L , Omer R . Computational Study on Paracetamol Drug. Journal of Physical Chemistry and Functional Materials. 2020; 3(1): 9-13.
IEEE L. Ahmed and R. Omer , "Computational Study on Paracetamol Drug", Journal of Physical Chemistry and Functional Materials, vol. 3, no. 1, pp. 9-13, Jun. 2020