Advances of Bioinformatics Applied to Development and Evaluation of Boron-Containing Compounds

Author(s): Erik Andrade-Jorge, Ana K. Garcia-Avila, Ana L. Ocampo-Nestor, Jose G. Trujillo-Ferrara, Marvin A. Soriano-Ursua*

Journal Name: Current Organic Chemistry

Volume 22 , Issue 3 , 2018

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Graphical Abstract:


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 strategies.

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 bioinformatics.

Keywords: Boron, organo-metallic, drug design, bioinformatics, computational chemistry, docking, molecular dynamics.

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Article Details

Year: 2018
Published on: 28 March, 2018
Page: [298 - 306]
Pages: 9
DOI: 10.2174/1385272821666170427124336
Price: $58

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