Priscilla Listiyani, Viol Dhea Kharisma, Arif Nur Muhammad Ansori, Muhammad Hermawan Widyananda, Rasyadan Taufiq Probojati, Ahmad Affan Ali Murtadlo, Dora Dayu Rahma Turista, Md Emdad Ullah, Vikash Jakhmola, Rahadian Zainul
The global pandemic of coronavirus disease is still widely spread across the world causing catastrophic effect in both human life and global economy. By the end of year 2021, it has caused a total of 5.437.636 deaths across the world. Indonesia has rich plant biodiversity including medicinal plants that may be used for combating the virus. One of the commonly used medicinal plants comes from Allium species and it has been proved to have antiviral activity. Conducting an in silico study, we screened bioactive compounds that came from Allium sativum to fight against coronavirus through the inhibition of 3CL-Pro, one of the major protease that have an active role for viral replication. Molecular docking of compounds from Allium sativum to 3CL-Pro resulting in the discovery of 5 compounds that have the best binding affinity to 3CL-Pro, which are squalene, 1,4-dihydro-2,3-benzoxathiin 3-oxide, 1,2,3-propanetriyl ester, trans-13-octadecenoic acid and methyl-11-hexadecenoate with binding affinity of -7, -6.5, -5.9, -5.7 and -5.6 kcal/mol, respectively. It is very likely that these compounds can be candidates for therapeutic agents and these candidates need to be studied further. © 2022 EManuscript Technologies. All rights reserved.
Division of Molecular Biology and Genetics, Genera si Biologi Indonesia Foundation, Gresik, Indonesia; Professor Nidom Foundation, Surabaya, Indonesia; Department of Biology, Faculty of Mathematics and Sciences, Brawijaya University, Malang, Indonesia; Faculty of Agriculture, Universitas Kadiri, Kediri, Indonesia; Biology Education Department, Faculty of Teacher Training and Education, Mulawarman University, Samarinda, Indonesia; Department of Chemistry, Mississippi State University, Mississippi State, United States; Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia; Center for Advanced Material Processingm Artificial Intelligence, and Biophysic Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia
