Background: Since the first patient identified with SARS-CoV-2 symptoms in December 2019, the trend of a spreading coronavirus disease 2019 (COVID-19) infection has remained to date. As for now, there is an urgent need to develop novel drugs or vaccines for the SARS-CoV-2 virus. Methods: Polyphenolic compounds have potential as drug candidates for various diseases, including viral infections. In this study, polyphenolic compounds contained in Geranii Herba were chosen for an in silico approach. The SARS-CoV-2 receptor-binding domain (RBD), 3CL pro (Replicase polyprotein 1ab), and the cell surface receptor glucose-regulated protein 78 (GRP78) were chosen as target proteins. Results: Based on the molecular docking analysis, ellagic acid, gallic acid, geraniin, kaempferitrin, kaempferol, and quercetin showed significant binding interactions with the target proteins. Besides, the molecular dynamic simulation studies support Geranii Herba’s inhibition efficiency on the SARS-CoV-2 RBD. We assume that the active compounds in Geranii Herba might inhibit SARS-CoV-2 cell entry through the ACE2 receptor and inhibit the proteolytic process. Besides, these compounds may help to regulate the cell signaling under the unfolded protein response in endoplasmic reticulum stress through the binding with GRP78 and avoid the SARS-CoV-2 interaction. Conclusions: Hence, the compounds present in Geranii Herba could be used as possible drug candidates for the prevention/treatment of SARS-CoV-2 infection.
【저자키워드】 SARS-CoV-2, docking, GRP78, RBD, polyphenols, Geranii Herba, 3CLpro, 【초록키워드】 COVID-19, coronavirus disease, Vaccine, Diseases, Stress, SARS-COV-2 infection, Infection, ACE2 receptor, quercetin, Symptom, drug, 3CL pro, viral infections, Endoplasmic reticulum, Protein, Patient, unfolded protein response, molecular, binding, Signaling, Interaction, regulate, Efficiency, kaempferol, ellagic acid, Support, in silico Approach, Compound, domain, cell entry, help, molecular docking analysis, target proteins, drug candidate, surface receptor, polyprotein, replicase, Simulation study, Cell, binding interaction, develop, remained, inhibit, these compound, inhibit SARS-CoV-2, proteolytic, the SARS-CoV-2, the SARS-CoV-2 virus, 【제목키워드】 spike, 3CL pro, Potential,