Searching of flavonoid compounds as a new antiviral for Sudan Ebolavirus glycoprotein using in silico methods

Ebola hemorrhagic fever is a viral disease from Ebolavirus genus and lethal to primates, including humans. The case fatality rate is 30%-90%. Until now, no vaccines nor drugs that could effectively combat Ebola hemorrhagic fever. Sudan ebolavirus (SEBOV) is the second deadliest species after Zaire ebolavirus, with a fatality rate of 50-70%. In Ebola life cycle, glycoprotein (GP) is crucial for mediating Ebolavirus entry into the host cell. Thus, molecules that could inhibit GP activity has a potential to become an ideal therapeutic compound of Ebola hemorrhagic fever. Flavonoid compounds are potential because of its antiviral properties. In this research, the in silico method was utilized to investigate the potency of flavonoid compounds as an inhibitor of SEBOV GP through molecular docking and computational ADMET test. Moreover, the oral bioavailability and toxicity prediction of the flavonoid compounds were performed as well to get the best flavonoid compounds. In this research, about 1358 flavonoid compounds and 3D structure of SEBOV GP were retrieved from ChEBI database and RCSB PDB, respectively. Moreover, MOE 2014.09 software was used as the primary software. Furthermore, the Osiris DataWarrior and SwissADME were used as the software for conducting computational ADMET test. In the end, cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside, myricitrin V, and 7-O-(6-feruoylglucosy) were selected as the potential inhibitor of SEBOV GP because they have the best binding affinity and low toxicity risk.