Wira Eka Putra, Sustiprijatno, Arief Hidayatullah, Diana Widiastuti, Muhammad Fikri Heikal
The recently discovered SARS-CoV-2 pandemic has recently posed substantial risks to human health in a number of ways all across the world. It is essential to comprehend the virus's life cycle and how it interacts with hosts in order to fight SARS-CoV-2 and develop novel antiviral medications. Angiotensin-converting enzyme 2 (ACE2) and trans-membrane serine protease 2 (TMPRSS2) inhibitors of SARS-CoV-2 entry receptors were evaluated in this study from a variety of locally grown herbs and spices. In this study, in silico methods were applied such as retrieval of active chemicals and protein data from webserver, drug-likeness screening according to the Lipinski’s rule of five, structure minimization using Open Babel, molecular docking, visualization, and analysis. By focusing on crucial SARS-CoV-2 biomarkers including ACE2 and TMPRSS2, this study showed that some bioactive compounds have a promising potential for drug development as anti-viral drug candidates. We list the top 10 substances, including cafestol, theaflavin-3,3-digallate, ledene, kahweol, γ-selinene, β-selinene, γ-elemene, β-elemene, crocin, and eugeniin, that have a lower binding affinity than Arbidol and Chloroquine. Contrarily, we also discovered several natural chemicals, including cafestol, kahweol, luteolin, eriodictyol, ledene, eugeniin, thearubigin, taxifolin, sesaminol, and fisetin, that had a better ability to inhibit TMPRSS2 than control medications. Our findings revealed that the bioactive substances such as cafestrol, kahweol, ledene, and eugeniin have dual inhibitory effects on ACE2 and TMPRSS2. However, further study need to accomplish in order to evaluate the mechanism of action of these compounds via in vitro or in vivo against the ACE2 and TMPRSS2. © 2024 Malaysian Society for Biochemistry and Molecular Biology. All rights reserved.
Biotechnology Study Program, Department of Applied Sciences, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, East Java, Indonesia; Research Center for Applied Botany, National Research and Innovation Agency, West Java, Indonesia; Health Governance Initiative, United Nations Development Programme Indonesia, Eijkman-RSCM Building, Jakarta, 10430, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Pakuan, West Java, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, East Java, Indonesia
