Structure-based virtual screening of Indonesian natural product compounds as Ebola virus VP30 protein inhibitors

Indonesia has the second-highest biodiversity in the world. At least 9,600 out of 30,000 plant species exist in Indonesian tropical forests known to have medicinal properties. Hence lots of potentials still need to be explored including their abilities as an antiviral agent. Ebola virus (EBOV) continues as a major health threat worldwide with currently neither effective vaccine nor drug available. VP30 is one of the most important proteins for viral transcription activator of EBOV. Therefore, inhibiting this protein can be a viable choice for disturbing the life cycle of this virus. In this research, about 3,429 Indonesian natural product compounds were subjected into computational ADMET test using DataWarrior v4.7.2, while the molecular interaction and Gibbs free binding energy (ΔG_rinding) value of the selected compounds were analyzed and calculated using MOE 2014.09 software. Finally, the oral bioavailability of the selected compounds was predicted using SwissADME software. Through this study, two compounds were selected to be potential VP30 inhibitors due to low ΔG_rinding value. They were acrylamide C and scoulerine, which have ΔG_rinding value of -9.7940 kcal/mol, and -7.3823 kcal/mol, respectively. Moreover, these two compounds did not possess any toxicity properties, and have high oral bioavailability, suggested it could highly be absorbed in the human body through oral administration. Thus, these compounds should be liable to be selected as the drug candidate of EBOV targeting VP30 and analyzed its antiviral activities further through molecular dynamics simulation and in vitro experiment.