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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Molecular Modeling Applied to Nucleic Acid-Based Molecule Development

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Autor(es):
Kruger, Arne [1] ; Zimbres, Flavia M. [2, 3] ; Kronenberger, Thales [4] ; Wrenger, Carsten [1]
Número total de Autores: 4
Afiliação do(s) autor(es):
[1] Univ Sao Paulo, Inst Biomed Sci, Dept Parasitol, Unit Drug Discovery, BR-05508000 Sao Paulo, SP - Brazil
[2] Univ Georgia, Ctr Trop & Emerging Global Dis, Athens, GA 30602 - USA
[3] Univ Georgia, Dept Biochem & Mol Biol, Athens, GA 30602 - USA
[4] Univ Hosp Tubingen, Dept Internal Med 8, D-72076 Tubingen - Germany
Número total de Afiliações: 4
Tipo de documento: Artigo de Revisão
Fonte: BIOMOLECULES; v. 8, n. 3 SEP 2018.
Citações Web of Science: 3
Resumo

Molecular modeling by means of docking and molecular dynamics (MD) has become an integral part of early drug discovery projects, enabling the screening and enrichment of large libraries of small molecules. In the past decades, special emphasis was drawn to nucleic acid (NA)-based molecules in the fields of therapy, diagnosis, and drug delivery. Research has increased dramatically with the advent of the SELEX (systematic evolution of ligands by exponential enrichment) technique, which results in single-stranded DNA or RNA sequences that bind with high affinity and specificity to their targets. Herein, we discuss the role and contribution of docking and MD to the development and optimization of new nucleic acid-based molecules. This review focuses on the different approaches currently available for molecular modeling applied to NA interaction with proteins. We discuss topics ranging from structure prediction to docking and MD, highlighting their main advantages and limitations and the influence of flexibility on their calculations. (AU)

Processo FAPESP: 18/08820-0 - Inibidores da via de síntese de vitamina B6 entregues por associação com nanopartículas contra Plasmodium SP
Beneficiário:Arne Kruger
Linha de fomento: Bolsas no Brasil - Doutorado
Processo FAPESP: 17/03966-4 - Alvejando a via de recuperação e biossíntese de ácido lipoico em MRSA
Beneficiário:Carsten Wrenger
Linha de fomento: Auxílio à Pesquisa - Regular
Processo FAPESP: 15/26722-8 - Drug discovery contra doenças infecciosas humanos
Beneficiário:Carsten Wrenger
Linha de fomento: Auxílio à Pesquisa - Temático