Raihan Kenji Rizqillah, Jaka Fajar Fatriansyah, Fadilah, Sulhadi, Siti Wahyuni, Muhammad Arif Sudirman, Helya Chafshoh Nafisah, Sukma Dewi Lestari
In this work, Andrographis paniculata compounds of Andrographolide, Neoandrographolide, and 5-hydroxy-7, 8, 2', 3'-tetramethoxyflavone inhibition activity to SARS CoV-2 main protease were examined through in silico molecular docking and molecular dynamics simulation, with Remdesivir as control ligand. Docking score and MMGBSA were examined as well as molecular dynamics parameters: RMSD, RMSF and Protein ligand contact fraction. Our study found that Andrographis paniculata compounds of Andrographolide, Neoandrographolide, and 5-hydroxy-7, 8, 2', 3'-tetramethoxyflavone have comparable inhibition activity to SARS CoV-2 main protease in comparison to Remdesivir. 5-hydroxy-7, 8, 2', 3'-tetramethoxyflavone has the lowest docking score, which was further validated by protein ligand contact fraction examination, although MMGBSA score is lowest for Remdesivir. © The Authors, published by EDP Sciences. This is an open access article distributed under the terms of the Creative Commons Attribution License 4.0 (http://creativecommons.org/licenses/by/4.0/).
Department of Metallurgical and Materials Engineering, Faculty of Engineering, University of Indonesia, Jawa Barat, Depok, 16424, Indonesia; Department of Medicine Chemistry, Faculty of Medicine, University of Indonesia, Salemba, Jakarta, 10430, Indonesia; Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Negeri Semarang, Semarang, 50229, Indonesia
