Lewis, David F. V. published the artcileOn the estimation of binding affinity (ΔGbind) for human P450 substrates (based on Km and KD values), Synthetic Route of 40180-04-9, the main research area is P450 binding energy method drug substrate QSAR.
A straightforward methodol., based on first principles, for the estimation of human cytochrome P 450-substrate binding energies is outlined, and the system has then been applied successfully to a relatively large dataset of P 450 substrates totaling 90 compounds The results of Quant. Structure-Activity Relationship (QSAR) anal. on the same dataset of cytochrome P 450 (CYP) substrates from the CYP1, CYP2, and CYP3 families, involving a total of 90 compounds, agree favorably with the original anal. based on first principles, thus confirming the use of average values for hydrogen bond and π-π stacking energies, together with utilizing log P values as an estimation of desolvation energies. This method is based on a linear summation of the various contributary factors to the process, including: desolvation, hydrogen bonding, π-π stacking, restricted bond rotation and other energies relating to loss in translational and rotational energy. It is found that, for the majority of P 450 substrates investigated, the first four terms are required for a relatively good estimation (R = 0.98) of the substrate binding affinity (ΔGbind) towards CYP1 and CYP2 enzymes. Consequently, it would appear that the loss in rotational and translational energy, which is thought to occur on substrate binding, apparently has little effect in most cases, possibly due to some degree of residual motion of the enzyme-substrate complex within the endoplasmic reticulum membrane. However, the appearance of a small constant term in the QSAR equation could possibly relate to an average loss in translational and rotational energy for the 90 compounds studied in this investigation.
Current Drug Metabolism published new progress about Binding energy. 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, Synthetic Route of 40180-04-9.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem