Density-functional Theory in Drug Design - the Chemistry of the Anti-tumor Drug Cisplatin and Photoactive Psoralen Compounds

2005 ◽  
pp. 113-153
Author(s):  
Johan Raber ◽  
Jorge Llano ◽  
Leif A. Eriksson
Keyword(s):  
Density Functional Theory ◽  
Drug Design ◽  
Density Functional ◽  
Functional Theory

Theoretical Study on the Mechanism of Alkylation At 0-6 Position of Guanine by Temozolomide and Bitc-Temozolomide

2018 ◽  
Vol 6 (2) ◽  
pp. 68-74
Author(s):  
Dipanta Gogoi ◽  
◽  
Lalmalsawm tluangi ◽  
Zodinpuia Pachuau
Keyword(s):  
Density Functional Theory ◽  
Drug Design ◽  
Cancer Cell ◽  
Brain Cancer ◽  
Density Functional ◽  
Theoretical Study ◽  
Design And Development ◽  
Functional Theory ◽  
Geometrical Optimization ◽  
Physiological Properties

Temozolomide, an alkylating prodrug mainly used in the treatment of malignant glioblastoma(brain cancer). However, after giving dose of TMZ, there is a chance of reappearance of cancer cell after few days. The purpose of this study is to shade more light on mechanism of alkylation at O-6 position of guanine by TMZ and BITC-TMZ through computationally. This study will lead to gain of useful information of drug design and development. Along with the geometrical optimization using density functional theory, MEP and FMO parameters are also calculated. As the alkylation takes place at the O-6 of guanine of DNA. Therefore, this study mainly focus on the guanine sructures. The physiological properties of BITC-TMZ is found to be similar with the TMZ.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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