Arif Nur Muhammad Ansori, Teguh Hari Sucipto, Svetlana Chylichcova, Hasriaton Padmi, Viol Dhea Kharisma, Muhammad Hermawan Widyananda, Emdad Ullah, Olga Gumenyuk, Eka Sunarwidhi Prasedya, Mada triandala Sibero, Natalia Bratishko, Rahadian Zainul
Coronavirus disease (COVID-19), which was due to novel coronavirus was detected in December 2019 in Wuhan, China for the first time and spread rapidly became a global pandemic. This study aimed to predict the potential of macroalgae compounds as SARS-CoV-2 antiviral by inhibiting of ACE2 receptor through in silico approach. Twenty-seven macroalgae compounds were obtained from PubChem (NCBI, USA), while target protein ACE2 receptor was collected from Protein Data Bank (PDB). Then the initial screening study drug-likeness conducted by Lipinski rule of five web server and prediction of bioactive probability carried out by PASS (Prediction of activity spectra for biologically active substances) Online web server. After those compounds were approved by Lipinski's rule of five and PASS online prediction web server, the blind docking simulation was performed using PyRx 0.8 software to show binding energy value. Molecular interaction analysis was done using BIOVIA Discovery Studio 2016 v16.1.0 and PyMOL v2.4.1 software. There are six macroalgae compounds approved by Lipinski's rule of five and PASS Online Analysis. The result is that macroalgae compound siphonaxanthin among 27 macroalgae compound showed strong binding energy to bind ACE2 receptor with -8.8 kcal/mol. This study also used the SARS-CoV-2 drugs as positive control: remdesivir, molnupiravir, baricitinib, lopinavir, oseltamivir, and favipiravir. The result shows that siphonaxanthin has lowest binding energy than the common SARS-CoV-2 drug. Macroalgae compounds are predicted to have potential as SARS-CoV-2 antiviral. Thus, extension studies need to investigate by in vitro and in vivo analysis for confirmation the siphonaxanthin's inhibitory activity in combat SARS-CoV-2. © The Author(s) 2022.
Department of Biology, Faculty of Mathematics and Natural Sciences, Mataram University, Mataram, Indonesia; Bioscience and Biotechnology Research Centre, Faculty of Mathematics and Natural Sciences, Mataram University, Mataram, Indonesia; Division of Molecular Biology and Genetics, Generasi Biologi Indonesia Foundation, Gresik, Indonesia; Nidom Foundation, Surabaya, Indonesia; Department of Marine Science, Faculty of Fisheries and Marine Science, Universitas Diponegoro, Semarang, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Brawijaya, Malang, Indonesia; Department of Chemistry, Mississippi State University, Mississippi State, United States; Department of Natural Sciences, South Ural State Agrarian University, Troitsk, Russian Federation; K.G. Razumovsky Moscow State University of Technologies and Management, The First Cossack University), Moscow, Russian Federation; Dengue Study Group, Institute of Tropical Disease, Universitas Airlangga, Surabaya, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia
