Bioinformatics Approach on Bioisosterism Softwares to be Used in Drug Discovery and Development

(E-pub Ahead of Print)

Author(s): Nelson José Freitas da Silveira*, Walter Filgueira de Azevedo Jr., Rita Cardoso Guedes, Leandro Marcos Santos, Rodolfo Cabral Marcelino, Patrícia Antunes, Thiago Cabral Elias

Journal Name: Current Bioinformatics

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Background: In the rational drug development field, bioisosterism is a tool that improves lead compounds' performance, referring to molecular fragment substitution that has similar physical-chemical properties. Thus, it is possible to modulate drug properties such as absorption, toxicity, and half-life increase. This modulation is of pivotal importance in the discovery, development, identification, and interpretation of the mode of action of biologically active compounds.

Objective: Our purpose here is to review the development and application of bioisosterism in drug discovery. In this study history, applications, and use of bioisosteric molecules to create new drugs with high binding affinity in the protein-ligand complexes are described.

Methods: It is an approach for molecular modification of a prototype based on the replacement of molecular fragments with similar physicochemical properties, being related to the pharmacokinetic and pharmacodynamic phase, aiming at the optimization of the molecules.

Results: Discovery, development, identification, and interpretation of the mode of action of biologically active compounds are the most important factors for drug design. The strategy adopted for the improvement of leading compounds is bioisosterism.

Conclusion: Bioisosterism methodology is a great advance for obtaining new analogs to existing drugs, enabling the development of new drugs with reduced toxicity, in a comparative analysis with existing drugs. Bioisosterism has a wide spectrum to assist in several research areas.

Keywords: Protein-ligand interaction, bioisosterism, computational chemistry, medicinal chemistry, structural bioinformatics, pharmacokinetic.

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Article Details

Published on: 25 May, 2021
(E-pub Ahead of Print)
DOI: 10.2174/1574893616666210525150747
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