Intrinsically Disordered Malaria Antigens: An Overview of Structures, Dynamics and Molecular Simulation Opportunities

Autor(es)

da Silva, Pamella C. C. ; Martinez, Leandro

• Tipo de documento: Artigo Científico
• Fonte: Journal of the Brazilian Chemical Society; v. 35, n. 10, p. 21-pg., 2024-10-01.

Resumo

The proteome of Plasmodium falciparum ( Pf ) is abundant in intrinsically disordered proteins (IDPs). Their important roles in the malaria life cycle and the limitations of experimental and computational methods to study this class of proteins hinder the development of antimalarial drugs. At the same time, the growing interest in IDPs and theoretical tools suggest a path for their classification and functional understanding: searching databases with experimental notes and predictions of protein disorder, developing force fields to describe protein flexibility, and using molecular dynamics enhanced sampling techniques to properly sample the IDP conformational diversity. This review discusses possibilities of exploration of Pf 's IDPs and their availability in disordered-protein databases to foster molecular modeling studies. The large percentage of intrinsic disorder present in many antigens and their ability to interact with different targets, make these proteins a major class of interest in the area of drug and vaccine development. (AU)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 18/24293-0 - Métodos computacionais de otimização
• Beneficiário: Sandra Augusta Santos
• Modalidade de apoio: Auxílio à Pesquisa - Temático