Abstract
Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), a pneumonia-like disease with a pattern of acute respiratory symptoms, currently remains a significant public health concern causing tremendous human suffering. Although several approved vaccines exist, vaccine hesitancy, limited vaccine availability, high rate of viral mutation, and the absence of approved drugs account for the persistence of SARS-CoV-2 infections. The investigation of possibly repurposing of phytochemical compounds as therapeutic alternatives has gained momentum due to their reported affordability and minimal toxicity. This study investigated anti-viral phytochemical compounds from ethanolic leaf extracts of Spondias mombin L as potential inhibitor candidates against SARS-CoV-2. We identified Geraniin and 2-O-Caffeoyl-(+)-allohydroxycitric acid as potential SARS-CoV-2 inhibitor candidates targeting the SARS-CoV-2 RNA-dependent polymerase receptor-binding domain (RBD) of SARS-CoV-2 viral S-protein and the 3C-like main protease (3CL pro ). Geraniin exhibited binding free energy (ΔGbind) of – 25.87 kcal/mol and – 21.74 kcal/mol towards SARS-CoV-2 RNA-dependent polymerase and receptor-binding domain (RBD) of SARS-CoV-2 viral S-protein respectively, whereas 2-O-Caffeoyl-(+)-allohydroxycitric acid exhibited a ΔGbind of – 32 kcal/mol towards 3CL pro . Molecular Dynamics simulations indicated a possible interference to the functioning of SARS-CoV-2 targets by the two identified inhibitors. However, further in vitro and in vivo evaluation of these potential SARS-CoV-2 therapeutic inhibitor candidates is needed.
【초록키워드】 severe acute respiratory syndrome coronavirus 2, public health, SARS-CoV-2, Vaccine, Dynamics, Toxicity, 3CL pro, molecular dynamics, protease, in vitro, severe acute respiratory syndrome Coronavirus, molecular dynamics simulations, binding free energy, inhibitors, coronavirus 2, Vaccine hesitancy, approved drugs, free energy, Anti-viral, Severe acute respiratory syndrome, Receptor-binding domain, RBD, persistence, therapeutic, target, respiratory, pattern, in vivo, inhibitor, disease, SARS-CoV-2 infections, S-protein, approved drug, acute respiratory syndrome coronavirus, acute respiratory syndrome coronavirus 2, Compound, domain, candidate, vaccine availability, momentum, polymerase, acute respiratory symptoms, viral mutation, SARS-CoV-2 viral, reported, indicated, investigated, approved, exhibited, absence, Spondia, the SARS-CoV-2, 【제목키워드】 Antiviral, repurposing, inhibitor, Spondia,