Photoelectron spectra of important drug molecules: zidovudine and artemisinine.

@article{Novk2003PhotoelectronSO,
  title={Photoelectron spectra of important drug molecules: zidovudine and artemisinine.},
  author={I. Nov{\'a}k and B. Kova{\vc}},
  journal={The Journal of organic chemistry},
  year={2003},
  volume={68 14},
  pages={
          5777-9
        }
}
The electronic structures of the anti-HIV drug zidovudine (AZT) and antimalarial drug artemisinine have been investigated by UV photoelectron spectroscopy (UPS), MO calculations, and comparison with the spectra of related molecules. The analysis of their electronic structure is correlated with known biological activities. 
A theoretical and experimental study on the molecular and electronic structures of artemisinin and related drug molecules
Abstract The equilibrium structures of artemisinin and a selection of its derivatives (potent antimalarial drugs) have been studied with the density functional theory ansatz B3LYP. Of the five ringsExpand
Anticancer drug IUdR and other 5-halogen derivatives of 2′-deoxyuridine: conformers, hydrates, and structure–activity relationships
The effect of hydration on the molecular structure and energetics of the most stable conformers of the nucleoside analog 5-iodo-2′-deoxyuridine (IUdR) was carried out. To simulate the first hydrationExpand
Structure and conformational analysis of the anti-HIV reverse transcriptase inhibitor AZT using MP2 and DFT methods. Differences with the natural nucleoside thymidine. Simulation of the 1st phosphorylation step with ATP.
  • M. A. Palafox
  • Chemistry, Medicine
  • Physical chemistry chemical physics : PCCP
  • 2014
TLDR
A comprehensive quantum-chemical investigation of the conformational landscape of the HIV-1 reverse transcriptase inhibitor AZT (3'-azido-3'-deoxythymidine) nucleoside analogue found most conformers were anti or high-anti around the glycoside bond and with North sugar ring puckering angles. Expand
Electronic Structure and Substituent Effect of o-, m- and p-C6H4INCS
Aromatic isothiocyanates are interesting pseudohalides molecules which are widely existed in healthy intact plants. However, few attempts were made to analyze their structures and correlate theirExpand
Electron structure and substituent effects in o-, m-, p-IC6H4OCH3 iodoanisoles
The electronic structures and substituent effects in o-, m-, and p-iodoanisoles have been investigated by ultraviolet photoelectron spectroscopy (UPS). The observed UPS bands were analyzed byExpand
Theoretical Study of Radical and Neutral Intermediates of Artemisinin Decomposition
TLDR
Along the artemisinin decomposition routes, especially B2 and B3, larger structural changes including formation of branched structures and CO2 release are related to increased exothermicity of the conversions, weakened attractive oxygen-oxygen interactions, and increased entropy of the formed species. Expand
Electronic Structure and Substituent Effect of o-, mand pC 6 H 4 INCS
Aromatic isothiocyanates are interesting pseudohalides molecules which are widely existed in healthy intact plants. However, few attempts were made to analyze their structures and correlate theirExpand