TY - JOUR AU - Givan Andris Tio, AU - Andrei Bernadette, AU - Mochammad Arfin Fardiansyah Nasution, AU - Puteri Aprilia Sitadevi, AU - Usman Sumo Friend Tambunan, PY - 2019/02/28 Y2 - 2024/03/29 TI - STRUCTURE-BASED VIRTUAL SCREENING OF INDONESIAN NATURAL PRODUCT COMPOUNDS AS EBOLA VIRUS VP30 PROTEIN INHIBITORS JF - GEOMATE Journal JA - INTERNATIONAL JOURNAL OF GEOMATE VL - 17 IS - 61 SE - Articles DO - UR - https://geomatejournal.com/geomate/article/view/2176 SP - 208-214 AB - <p>Indonesia has the second-highest biodiversity in the world. At least 9,600 out of 30,000 plant <br>species exist in Indonesian tropical forests known to have medicinal properties. Hence lots of potentials still <br>need to be explored including their abilities as an antiviral agent. Ebola virus (EBOV) continues as a major <br>health threat worldwide with currently neither effective vaccine nor drug available. VP30 is one of the most <br>important proteins for viral transcription activator of EBOV. Therefore, inhibiting this protein can be a viable <br>choice for disturbing the life cycle of this virus. In this research, about 3,429 Indonesian natural product <br>compounds were subjected into computational ADMET test using DataWarrior v4.7.2, while the molecular <br>interaction and Gibbs free binding energy (∆Grinding) value of the selected compounds were analyzed and <br>calculated using MOE 2014.09 software. Finally, the oral bioavailability of the selected compounds was<br>predicted using SwissADME software. Through this study, two compounds were selected to be potential VP30 <br>inhibitors due to low ∆Grinding value. They were acrylamide C and scoulerine, which have ∆Grinding value of -<br>9.7940 kcal/mol, and -7.3823 kcal/mol, respectively. Moreover, these two compounds did not possess any <br>toxicity properties, and have high oral bioavailability, suggested it could highly be absorbed in the human body <br>through oral administration. Thus, these compounds should be liable to be selected as the drug candidate of <br>EBOV targeting VP30 and analyzed its antiviral activities further through molecular dynamics simulation and <br>in vitro experiment.</p> ER -