In silico and in vitro Estimation of Structure and Biological Affinity of 1,3-Oxazoles: Fragment-to-Fragment Approach
Abstract
BACKGROUND
The fragment-to-fragment approach for the estimation of the biological affinity of the pharmacophores with biologically active molecules has been proposed. It is the next step in the elaboration of molecular docking and using the quantum-chemical methods for the complex modeling of pharmacophores with biomolecule's fragments.
METHODS
The parameter Φ0 was used to estimate the contribution of π-electron interactions in biological affinity. It is directly related to the position of the frontier levels and reflects the donor-acceptor properties of the pharmacophores, and stabilization energy of the [Pharm꞉BioM] complex.
RESULTS AND DISCUSSION
Using quantum-chemical calculations, it was found that the stacking interaction of oxazoles with phenylalanine is 7-11 kcal/mol, while the energy of hydrogen bonding of oxazoles with the amino group of lysine is 5-9 kcal/mol. The fragment-to-fragment approach can be applied for investigation of the dependence of biological affinity on the electronic structure of pharmacophores.
CONCLUSION
The founded quantum-chemical regularities are confirmed with the structure- activity relationships of substituted oxazoles.
How strong is the evidence?
Evidence Hub reads this as a simulation / modelling, done in cell cultures (in vitro) and computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
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