TY - JOUR
T1 - Advances of bioinformatics applied to development and evaluation of boron-containing compounds
AU - Andrade-Jorge, Erik
AU - García-Ávila, Ana K.
AU - Ocampo-Néstor, Ana L.
AU - Trujillo-Ferrara, José G.
AU - Soriano-Ursúa, Marvin A.
N1 - Publisher Copyright:
© 2018 Bentham Science Publishers.
PY - 2018/1/1
Y1 - 2018/1/1
N2 - 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.
AB - 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.
KW - Bioinformatics
KW - Boron
KW - Computational chemistry
KW - Docking
KW - Drug design
KW - Molecular dynamics
KW - Organo-metallic
UR - http://www.scopus.com/inward/record.url?scp=85045953375&partnerID=8YFLogxK
U2 - 10.2174/1385272821666170427124336
DO - 10.2174/1385272821666170427124336
M3 - Artículo de revisión
AN - SCOPUS:85045953375
SN - 1385-2728
VL - 22
SP - 298
EP - 306
JO - Current Organic Chemistry
JF - Current Organic Chemistry
IS - 3
ER -