Resumen
Ebola virus disease (EVD) is a threatening disease caused by the infection of Ebola virus (EBOV). EVD lead to severe post-infection conditions such as hemorrhagic fever and even death. Up to this day, there is still no officially approved vaccines or drugs to treat EVD in human except one which is still in the clinical trial phase. There is a concern in finding the drugs and therapeutics that can cure EVD efficiently, because to date, there are still ongoing cases being reported, and approximately, 67% of them cannot survived the infection and end up deceased. Despite the urgency, the discovery and production of vaccines, drugs and therapeutics for EVD, are very demanding in terms of the working environment, time and cost. Therefore, computational study is seen as a great alternative in discovering the potential therapeutics as it less demanding in terms of resources, time and cost. EBOV VP40 protein is chosen as the target site because it can form important RNA binding site. Inhibiting the VP40 at the RNA binding site, using the bioactive compounds from Gracilaria sp. was seen as a potential approach to stop EBOV proliferation. Moreover, the bioactive compounds from Gracilaria sp. had been widely studied and was found to have various potential activities including anti-inflammatory, antibacterial, antioxidant and antiviral activities. Thus, through molecular docking and Molecular Dynamic (MD) simulation the best potential inhibitor was screened and evaluated. From the simulations and analysis performed, hexadecanoic acid was selected as the best potential inhibitor as it exhibits a low binding energy in both molecular docking and MD simulation, and formed stable number of hydrogen bond throughout the MD simulation.