Molecular Modeling Study on Morphine Derivatives Using Density Functional Methods and Molecular Descriptors 


Vol. 54,  No. 4, pp. 363-373, Aug.  2010
10.5012/jkcs.2010.54.4.363


PDF
  Abstract

Computational studies were carried out on the opiates morphine, heroin, codeine, pentazocine, and buprenorphine, under the density functional theory. The geometric parameters of the pharmacophore and substituents were evaluated at the B3LYP/6-31+G(d) level of theory. The electronic structure calculations were performed using the same hybrid functional at the B3LYP/6-311++G (d,p) level of theory . The atomic charges were obtained by Mulliken population analysis. Given the reported biological activity, calculated partition coefficients, and electronic and geometric analysis, pentazocine and buprenorphine were chosen as models for proposed analogues. These analogues were then studied and compared with the model molecules. The study reveals that the geometry and electronic structure of the pharmacophore remains consistent in the presence of different substituents. Because the proposed analogues preserve the studied properties of the model molecules, it is likely that these analogues display biological activity.

  Statistics
Cumulative Counts from November, 2022
Multiple requests among the same browser session are counted as one view. If you mouse over a chart, the values of data points will be shown.


  Cite this article

[IEEE Style]

J. Cotuá, S. Cotes, P. Castro, F. Castro, L. Mora, "Molecular Modeling Study on Morphine Derivatives Using Density Functional Methods and Molecular Descriptors," Journal of the Korean Chemical Society, vol. 54, no. 4, pp. 363-373, 2010. DOI: 10.5012/jkcs.2010.54.4.363.

[ACM Style]

José Cotuá, Sandra Cotes, Pedro Castro, Fernando Castro, and Liadys Mora. 2010. Molecular Modeling Study on Morphine Derivatives Using Density Functional Methods and Molecular Descriptors. Journal of the Korean Chemical Society, 54, 4, (2010), 363-373. DOI: 10.5012/jkcs.2010.54.4.363.

Search
(IN TITLE, AUTHOR, ABSTRACT,KEYWORDS)

Advanced Search ▼

POPULAR KEYWORDS
(TOP 10 KEYWORDS)

Recent Publications
(LAST 3 YEARS)

ISSN(Print) 1017-2548
ISSN(Online) 2234-8530