Cheminformatics Strategies Unlock Marburg Virus VP35 Inhibitors from Natural Compound Library.

ABSTRACT: The Ebola virus and its close relative, the Marburg virus, both belong to the family Filoviridae and are highly hazardous and contagious viruses. With a mortality rate ranging from 23% to 90%, depending on the specific outbreak, the development of effective antiviral interventions is crucial for reducing fatalities and mitigating the impact of Marburg virus outbreaks. In this investigation, a virtual screening approach was employed to evaluate 2042 natural compounds for their potential interactions with the VP35 protein of the Marburg virus. Average and worst binding energies were calculated for all 20 poses, and compounds that exhibited binding energies <-6 kcal/mol in both criteria were selected for further analysis. Based on binding energies, only six compounds (Estradiol benzoate, INVE

SUBMITTER: Alsaady IM 

PROVIDER: S-EPMC10459822 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature