Molecular docking identification for the efficacy of natural limonoids against COVID-19 virus main protease

COVID-19 pandemic is the biggest public health problem of the century so far.The main protease (Mpro) is one of the main enzymes studied as a pharmacological target. In this context, the present work aimed to perform a virtual screening of possible inhibitors against the enzyme Mpro, having limonoid...

Descripción completa

Detalles Bibliográficos
Autores principales: de Oliveira, Victor Moreira, Marinho, Márcia Machado, Magalhães, Emanuel Paula, de Menezes, Ramon Róseo Paula Pessoa Bezerra, Sampaio, Tiago Lima, Costa Martins, Alice Maria, dos Santos, Hélcio Silva, Marinho, Emmanuel Silva
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Indian Chemical Society. Published by Elsevier B.V. 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8442302/
http://dx.doi.org/10.1016/j.jics.2021.100157
Descripción
Sumario:COVID-19 pandemic is the biggest public health problem of the century so far.The main protease (Mpro) is one of the main enzymes studied as a pharmacological target. In this context, the present work aimed to perform a virtual screening of possible inhibitors against the enzyme Mpro, having limonoids as the main object of research as supposed inhibitors. Molecular docking simulations indicated that limonoids have an affinity to complex with M-pro.However, Limonine and Nimoliciol showed nonspecific and low affinity interactions. In conclusion, Limonoids are substances of natural origin that can be used in the study of new pharmacological tools designed to combat and understand COVID-19.

Ejemplares similares