There was a minor shift in retention time for four standard
isomers of tocopherol (T) and tocotrienols (T3) when run at different time and resulted in a different of retention time due to variation in temperature and pressure during runs.
To further explore the structural characters of the COX-1/COX-2-alpha-Patchouli alcohol
isomer complexes, molecular docking, molecular dynamics simulations, and MM-PBSA (molecular mechanical and poisson born/surface accessible) binding-free-energy calculations were performed on COX-1 and COX-2 systems in complexes with alpha-Patchouli alcohol
isomers (CID442384, CID521903, CID6432585, CID3080622, CID10955174, and CID56928117).
Indeed, increase in concentration results in transformation of
isomer II to
isomer I in solutions of 1 and 2 (Figure 5).
Solutions of compounds (2a-c) are colorless that confirms presence of only spirocyclic
isomer under basic conditions.
Easy separation of the
isomers was achieved by chromatography over silica gel (Scheme 1).
Keywords: HPSAM; Aminophenol
isomers; NQS; Aqueous solution.
The energy of the most stable
isomer was considered as a reference to calculate the relative energy for other relevant
isomers.
Based on our
isomer distinction method, we successfully assigned
isomer grouping for 3,043 (66%) out of 4,610 post-TIC-peak-review suspect peaks.
Briefly, this approach allowed the discrimination and identification of (1) diCQA positional
isomers, (2) CQA glycosides positional
isomers, and (3) isobaric compounds, diCQAs and CQA glycosides, in a single chromatographic run, albeit the developed MRM transition parameters were automatically optimized using the positional
isomer 3,5-diCQA.
Quality control samples were prepared at three different nominal concentrations: 0.05, 4.1, and 12.4 [micro]g/mL for the cis
isomer; 0.028, 0.445, and 1.33 [micro]g/mL for the trans
isomer.
Khaled et al., "Modeling ignition of a heptane
isomer: improved thermodynamics, reaction pathways, kinetics, and rate rule optimizations for 2-methylhexane," The Journal of Physical Chemistry A, vol.