Molecular dynamics simulations of chiral recognition of drugs by amylose polymers coated on amorphous silica

Chiral Monolithic Silica-Based HPLC Columns for Enantiomeric Separation and Determination: Functionalization of Chiral Selector and Recognition of Selector-Selectand Interaction

“…Such an on-the-fly model may lead to insufficient sampling between polymer selector and chiral enantiomers. As an improvement, they constructed a more realistic model which included four polymer chains and an amorphous silica slab, which best describes the molecular structure of the CSP surface [110][111][112]. Special cares have been taken to ensure the final model of ADMPC on amorphous silica still maintains the correct polymer structure in the presence of solvent.…”

“…Note that, although naringenin is mentioned here, it not a unique case. Previous studies have revealed several other drugs, including valsartan, benzoin, and thalidomide, that have similar molecular recognition when passing through a column coated with the ADMPC selector [110][111][112].…”

“…The y axis counts the number of incidences over the entire trajectory; the very high counts for the very short lifetimes are cut off in this display. [Adapted with permission from [112]].…”

“…unique case. Previous studies have revealed several other drugs, including valsartan, benzoin, and thalidomide, that have similar molecular recognition when passing through a column coated with the ADMPC selector [110][111][112]. To conclude, given the fact that the molecular modeling provides reasonably good predictions regarding elution orders against experiments, it is also able to offer molecular level insights, including hydrogen bonding behaviors, ring-ring stacking, and sterical effects, which are critical to understand chiral separation recognition between selectors and drug molecules.…”

Synthesis of gold nanocrystals with chiral morphology, chiral ligand and more exposed high-index facets as electrocatalyst for the oxidation of glucose enantiomers with high enantioselectivity and catalytic activity

“…Furthermore, only one of the two isomers is effective, and the other may be ineffective or even harmful. 4 To date, chiral compounds have been widely applied in agriculture to control pest, 5 biomedicine to control and treat diseases, 6 materials science to produce special electromagnetic effects 7 and cosmetics to produce unique fragrances. 8 The development of chiral catalysts for the production of chiral compounds has become a research hotspot in synthetic chemistry.…”