Computational Modeling in Virus Infections and Virtual Screening, Docking, and Molecular Dynamics in Drug Design

Abstract

Computer modeling is an area of broad multidisciplinary knowledge that includes the study of various biological systems. This chapter will describe the molecular aspects of viral infections and molecular modeling techniques applied to drug discovery with examples of applications in protein activity inhibition in several pathologies. The first part will cover topics of computational chemistry methods, DNA technologies, structural modeling of virus proteins, molecular biology, viral vectors, virus-like particles, and pharmaceutical bioprocess with application in some specific viruses such as papillomavirus, hepatitis B virus, hepatitis C virus, Coronavirus, and Zika Virus. The second part will deal with methods in Virtual Screening for the drug design based on ligands and on the structure of target macromolecules. Molecular docking in drug design, its search algorithms, and scoring functions will be covered in the third part. Finally, a protocol of the Molecular Dynamics technique for studies of protein-ligand complexes and analysis of free energy of binding will be exposed in the last part.

Agenda 2030 da ONU para o desenvolvimento sustentável – SEPEI USU

“…Vídeo "Eu e o Morro Azul" (Rodrigues, 2011), história e memória 7 O vídeo "Eu e o Morro Azul" pontua 4 etapas de desenvolvimento da Comunidade do Morro Azul, localizada no bairro do Flamengo, na cidade do Rio de Janeiro aos olhos dos roteiristas José Rodrigues, por duas vezes presidente da Associação de Moradores do Morro Azul, e, seu irmão e colaborador Ubirajara Rodrigues diretor, produtor e editor do vídeo. 4 Os dois minutos iniciais do vídeo fazem uma caracterização histórica a partir do século XIX.…”

“…7 https://ifmt.edu.br/media/filer_public/38/12/381225128c1d43c490447c99c23d79ff/cartilha_orien tativa_eu_uso_versao_final.pdf 8 https://www.tjdft.jus.br/institucional/aurora/tjdftsimples/guia-rapidodelinguagemsimples.pdf/view 9 https://www.planejamento.mg.gov.br/sites/default/files/documentos/gestaogovernamental/guia _de_linguagem_simples.pdf…”