STRUCTURE-BASED VIRTUAL SCREENING OF INDONESIAN NATURAL PRODUCT COMPOUNDS AS EBOLA VIRUS VP30 PROTEIN INHIBITORS

Abstract

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 (∆Grinding) 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 ∆Grinding value. They were acrylamide C and scoulerine, which have ∆Grinding 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.