Molecular Modeling and Virtual Screening studies of potential inhibitors of SARS-COV-2: a multi-target approach

Favoritar este trabalho
Como citar esse trabalho?
Detalhes
  • Tipo de apresentação: e-Pôster
  • Eixo temático: Química Medicinal - MED
  • Palavras chaves: SARS-CoV-2; Virtual-screening; Multi-target approach;
  • 1 Instituto Militar de Engenharia
  • 2 Instituto de Defesa Química, Biológica, Radiológica e Nuclear - IDQBRN, Centro Tecnológico do Exército - CTEx

Molecular Modeling and Virtual Screening studies of potential inhibitors of SARS-COV-2: a multi-target approach

Amanda Moraes Vitor Pinto

Instituto Militar de Engenharia

Resumo

In 2019, a new virus strain belonging to the Coronavirus family was detected in the Wuhan province, China1. The virus, named SARS-CoV-2, causes a severe acute respiratory syndrome, and has infected thousands of people around the world in a short period of time, prompting the World Health Organization (WHO) to declare a pandemic state in early 20202. Since than immense efforts have been directed world wide to the development of vaccines and the discover of potential drugs against COVID-19. On the context of drug discovery, the repositioning of approved drugs available in commercial libraries sounds like the fastest way to achieve an efficient anti COVID-19 drug. Following this approach, we performed in this work, receptor-based virtual screening (RBVS) of a library of 51 derivatives of rilpivirine, chloroquine, cinnamic acid and isatin on several molecular targets of SARS-CoV-2(PDB codes: 6LU7, 6M03, 6M17, 6NUR, 6W9C e 6W4C). Using the software Molegro Virtual Docker®, the region of interest of each target was initially identified according to the cavity with greatest volume, and then the 25 poses with lower energy and higher number of interactions with each region of interest were selected. Results showed that among all ligands, those that are derived from isatin presented the best results against all selected targets.

Compartilhe suas ideias ou dúvidas com os autores!

Sabia que o maior estímulo no desenvolvimento científico e cultural é a curiosidade? Deixe seus questionamentos ou sugestões para o autor!

Faça login para interagir

Tem uma dúvida ou sugestão? Compartilhe seu feedback com os autores!