Background: In the last few decades, research into boron-containing compounds
(BCCs) has notably increased in medicinal chemistry. Multiple maladies are now
targeted by means of BCCs. Since bioinformatics tools have become a common and efficient
methodology for drug design and materials science, their application to the study of
BCCs is expected to intensify.
Objective: This review compiles the use of computational technology to elucidate the
chemical-biological effects of BCCs, whether coming from natural sources or drug development
Results: A broad range of computational approaches facilitate pharmacochemical analysis
of BCCs. The most focusing on the essential parameters of a boron atom, the reasons for
an experimental event, and the shared pharmacodynamics, pharmacokinetics or toxic effects of components of
a group of BCCs.
Conclusions: Some studies have examined the properties of the boron atom in molecules for designing drugs
and biomaterials, others have been aimed to identify the best quantitative structure-activity relationship for a
specific target, but lacking some experimental and theoretical data limit the use of boron in theoretical assays.
A final remark is made as to the potential impact on BCC research that could result from advances in