Flexible docking-based molecular dynamics simulation of natural product compounds and Ebola virus Nucleocapsid (EBOV NP): a computational approach to discover new drug for combating Ebola.

ABSTRACT:

Background

Ebola still remains as one of the most problematic infectious diseases in Africa with a high rate of mortality. Although this disease has been known for an almost half-century, there are no vaccines and drugs available in the market to treat Ebola. Zaire ebolavirus (EBOV), a single-stranded RNA virus which belongs to Filoviridae family and Mononegavirales order, is one of the virus causing Ebola. As one of seven proteins that EBOV encodes, Ebola virus nucleoprotein (EBOV NP) plays an imperative role in EBOV proliferation cycle. Therefore, the development of a new Ebola treatment can be targeted towards EBOV NP.

Results

In this work, we screened about 190,084 natural product compounds from ZINC15 database through in silico virtual screening and flexible docking sim

SUBMITTER: Nasution MAF 

PROVIDER: S-EPMC6245692 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature