Can the isonitrile biosynthesis enzyme ScoE assist with the biosynthesis of isonitrile groups in drug molecules? A computational study

Abstract

Many drug molecules contain isontrile substituents; however, synthesizing these compounds remains challenging in organic chemistry. The isonitrile synthesizing enzyme ScoE utilizes a substrate with -Gly substituent and using two molecules...

A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase

“…Solvation effects were evaluated with the large basis set by running single-point calculations using the conductor-like polarizable continuum model (CPCM), 50,51 which has successfully been used in several studies. 22,24,46,52,53 In the CPCM calculations, universal force field (UFF) atomic radii were used and default water solvent parameters, but the dielectric constant (e) was set to 4, as recommended by Himo et al 40,54,55 Vibrational frequencies were calculated at the same level of theory as the geometry optimizations to obtain zero-point energies (ZPE) and to determine and verify the nature of stationary points (minima or transition states). Dispersion effects were calculated with the DFT-D3 program 56,57 on the optimized geometries.…”