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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 54, Number 4
JKCSEZ 54(4)
August 20, 2010 

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

범밀도 함수법과 Molecular Descriptor를 이용한 모르핀 유도체에 대한 분자 모델링 연구
Author
José Cotuá*, Sandra Cotes, Pedro Castro, Fernando Castro, Liadys Mora

José Cotuá*, Sandra Cotes, Pedro Castro, Fernando Castro, Liadys Mora
Keywords
마약, DFT 계산, 약물특이 분자단 , Opiates, DFT calculations, Pharmacophore
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.

Page
363 - 373
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