Abstract
Natural products have been included in our dietary supplements and have been shown to have numerous therapeutic properties. With the looming danger of many zoonotic agents and novel emerging pathogens mainly of viral origin, many researchers are launching various clinical trials, testing these compounds for their antiviral activity. The present work deals with some of the available natural compounds from the literature that have demonstrated activity in counteracting pathogen infections. Accordingly, we screened, using in silico methods, this subset of natural compounds for searching potential drug candidates able to interfere in the recognition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike protein and its target human angiotensin-converting enzyme 2 (hACE2) receptor, leading to the viral entry. Disrupting that recognition is crucial for slowing down the entrance of viral particles into host cells. The selected group of natural products was examined, and their interaction profiles against the host cell target protein ACE2 were studied at the atomic level. Based on different computer-based procedures including molecular docking, physicochemical property evaluation, and molecular dynamics, butein was identified as a potential hit molecule able to bind the hACE2 receptor. The results indicate that herbal compounds can be effective for providing possible therapeutics for treating and managing coronavirus disease 2019 (COVID-19) infection.
Keywords: Butein; Molecular modeling; Natural products; Phytoconstituents; SARS-CoV-2; hACE-2.
【저자키워드】 SARS-CoV-2, natural products, Molecular modeling, Butein, Phytoconstituents, hACE-2., 【초록키워드】 COVID-19, coronavirus disease, Coronavirus disease 2019, ACE2, coronavirus, Infection, molecular docking, dietary supplement, clinical trials, molecular dynamics, antiviral activity, severe acute respiratory syndrome Coronavirus, viral entry, Spike protein, hACE2, infections, pathogen, zoonotic, therapeutic, Pathogens, receptor, molecular, Butein, In silico methods, Interaction, angiotensin, Viral particles, host cells, host cell, natural, acute respiratory syndrome, Recognition, acute respiratory syndrome coronavirus, acute respiratory syndrome coronavirus 2, profile, atomic level, Compound, human Angiotensin-converting enzyme, hACE2 receptor, these compounds, drug candidate, target protein, viral particle, researcher, effective, herbal compounds, selected, shown, examined, screened, demonstrated, these compound, interfere, subset, herbal compound, physicochemical, 【제목키워드】 Analysis, human ACE2 receptor,