Reni Ambarwati, Dwi Anggorowati Rahayu, Ahmad Misbakhus Sururi, Tarzan Purnomo, Fida Rachmadiarti, Herlina Fitrihidajati
Covid-19 is a pandemic caused by SARS-CoV-2. To combat recurrent cases, we must explore bioresources for new antiviral therapy. Chemical synthesis, rather than natural sources, produced the previously used antiviruses for Covid-19, which resulted in numerous side effects. One of the marine bivalves with potential for medical exploration is Meretrix sp. The study aims to find the volatile chemicals in Meretrix sp. flesh extract and describe how they might work as Covid-19 antivirals using a biocomputational method. The study began with several steps, including extraction, evaporation, GC-MS analysis, biocomputational analysis using molecular docking, and ADMET analysis. The results revealed a total of 60 bioactive compounds in the extract, with one potential compound, benomyl, inhibiting RdRp, Mpro, and ACE2, as demonstrated in silico using molecular docking. Benomyl is better at blocking SARS-CoV-2 from entering host cells and stopping its replication pathway than the control drug. It binds to ACE2 with a force of -6.3 kcal/mol, RdRp with a force of -7.3 kcal/mol, and Mpro from SARS-CoV-2 with a force of -7.0 kcal/mol. The benefits of the Lipinski drug-likeness analysis and ADMET profile make benomyl a viable oral antiviral choice for SARS-CoV-2. Further research, such as in vitro and in vivo studies, is needed to determine its potential as an antiviral for Covid-19. © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2025.
Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Surabaya. Jl. Ketintang, East Java, Gayungan, Surabaya, 60231, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Surabaya. Jl. Ketintang, East Java, Gayungan, Surabaya, 60231, Indonesia
