Journal of Molecular Modeling 2013-03-01

Conformational analysis of flephedrone using quantum mechanical models.

Wojciech Kolodziejczyk, Jerzy Jodkowski, Tiffani M Holmes, Glake A Hill

Index: J. Mol. Model. 19(3) , 1451-8, (2013)

Full Text: HTML

Abstract

Flephedrone is an analogue of cathinone - chemically similar to ephedrine, cathine and other amphetamines. Conformations of all isomers of flephedrone have been studied at the quantum-chemical level. Calculations have been performed using DFT and MP2 methods with two basis sets - 6-31G and 6-31G(d,p). Results show that there are low energy conformers for the ortho, meta, and para isomers that are connected by way of low-barrier transition states. Boltzmann distribution of population predicts the highest population for the 1-meta conformer with a 10% increase in solution. The molecular electrostatic potential surface data for each molecule has been calculated revealing likely reaction sites.

Related Compounds

  • cathinone
  • Cathinone hydrochl...
  • r(+)-cathinone hyd...

Related Articles:

Utilization of micellar electrokinetic chromatography-tandem mass spectrometry employed volatile micellar phase in the analysis of cathinone designer drugs.

2014-08-22

[J. Chromatogr. A. 1356 , 258-65, (2014)]

"Bath salts"-induced psychosis and serotonin toxicity.

2012-08-01

[J. Clin. Psychiatry 73(8) , 1125, (2012)]

A new drug war.

2015-01-30

[Science 347(6221) , 469-73, (2015)]

Recreational drug discovery: natural products as lead structures for the synthesis of smart drugs.

2014-07-01

[Nat. Prod. Rep. 31(7) , 880-904, (2014)]

Hypothesizing that designer drugs containing cathinones ("bath salts") have profound neuro-inflammatory effects and dangerous neurotoxic response following human consumption.

2013-09-01

[Med. Hypotheses 81(3) , 450-5, (2013)]

More Articles...