Nur Sofiatul Aini, Viol Dhea Kharisma, Arif Ansori, Ahmad Affan Ali Murtadlo, Muhammad Badrut Tamam, Dora Dayu Rahma Turista, Imam Rosadi, Teguh Hari Sucipto, Vikash Jakhmola, Maksim Rebezov, Emdad Ullah, Rahadian Zainul
Context: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has rapidly spread, causing a global pandemic with diverse symptoms and increased risk of mortality. Various symptoms and comorbidities contribute to a higher likelihood of death in patients. Additionally, existing antiviral drugs have shown incomplete efficacy. Rafflesia sp. and Sapria sp. are parasitic plants with potential medical applications as anti-SARS-CoV-2 agents. Aims: To evaluate the bioactive compounds derived from Rafflesia sp. and Sapria sp. as dual inhibitors against SARS-CoV-2. Methods: Ligand samples were obtained from the PubChem database. Target proteins essential for SARS-CoV-2 entry were obtained from the RCSB PDB. The antiviral potential of the bioactive compounds was evaluated using the Pass Online webserver. The bioactivity and inhibitory potential of selected ligands were analyzed using the SwissADME and Molinspiration web servers. In addition, a specific docking method was performed using PyRx software to determine binding activity and molecular interactions. Results: Computational analysis revealed that leucoanthocyanidin, ellagic acid, and catechin functioned as dual inhibitors, targeting angiotensin-converting enzyme 2 (ACE2), transmembrane protease serine 2 (TMPRSS2), furin, and cathepsin L for antiviral activity. However, valrubicin and diminazene, serving as control drugs for ACE2 and furin, respectively, demonstrated the most effective results through this mechanism. Further studies are required to validate these findings. Conclusions: The combination of bioactive compounds derived from Rafflesia sp. and Sapria sp. shows potential antiviral activity through a dual inhibitor mechanism involving leucoanthocyanidin, ellagic acid, and catechin, which target SARS-CoV-2 proteins, namely ACE2, TMPRSS2, furin, and cathepsin L. © 2023 Academic Association of Pharmaceutical Sciences from Antofagasta (ASOCIFA). All rights reserved.
Undergraduate Program of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Surabaya, Surabaya, Indonesia; Division of Molecular Biology and Genetics, Generasi Biologi Indonesia Foundation, Gresik, Indonesia; Doctoral Program in Mathematics and Natural Sciences, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Department of Biology, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Research and Development, CV Jalan Tengah, Pasuruan, Indonesia; European Virus Bioinformatics Center, Jena, Germany; Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India; The Indonesian Society for Bioinformatics and Biodiversity (MABBI), Jakarta, Indonesia; Department of Biology, Faculty of Sciences and Technology, Universitas Muhammadiyah Lamongan, Lamongan, Indonesia; Faculty of Teacher Training and Education, Universitas Mulawarman, Samarinda, Indonesia; Faculty of Mathematics and Natural Sciences, Universitas Mulawarman, Samarinda, Indonesia; Dengue Study Group, Institute of Tropical Disease, Universitas Airlangga, Surabaya, Indonesia; Department of Scientific Research, Russian State Agrarian University, Moscow, Russian Federation; Department of Chemistry, Mississippi State University, Mississippi State, United States; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysic Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia
