Computational study of pomegranate peel extract polyphenols as potential inhibitors of SARS-CoV-2 virus internalization

• Published in: Molecular and cellular biochemistry Vol. 476; no. 2; pp. 1179 - 1193
• Main Authors: Suručić, Relja, Tubić, Biljana, Stojiljković, Miloš P., Djuric, Dragan M., Travar, Maja, Grabež, Milkica, Šavikin, Katarina, Škrbić, Ranko
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.02.2021; Springer; Springer Nature B.V
• Subjects: ACE2; Amino acids; Angiotensin; Angiotensin-converting enzyme 2; Biochemistry; Biomedical and Life Sciences; Cardiology; Computational Biology; Computer applications; Constituents; Coronaviridae; Coronaviruses; COVID-19; COVID-19 - virology; COVID-19 Drug Treatment; Ellagic acid; Furin; Gallic acid; Glycoproteins; Health aspects; Health care; Humans; Internalization; Life Sciences; Medical Biochemistry; Oncology; Peptidyl-dipeptidase A; Plant extracts; Plant Extracts - chemistry; Plant Extracts - therapeutic use; Polyphenols; Polyphenols - chemistry; Polyphenols - therapeutic use; Pomegranate - chemistry; Proteases; Protein Binding - drug effects; Protein Domains - drug effects; Proteins; SARS-CoV-2 - chemistry; SARS-CoV-2 - drug effects; SARS-CoV-2 - pathogenicity; Serine; Serine proteinase; Severe acute respiratory syndrome coronavirus 2; Spike glycoprotein; Spike Glycoprotein, Coronavirus - antagonists & inhibitors; Spike Glycoprotein, Coronavirus - chemistry; Viral diseases; Virus Internalization - drug effects; Viruses; COVID-19; SARS-CoV-2; Punicalagin; Pomegranate peel extract; Punicalin; Molecular docking
• ISSN: 0300-8177; 1573-4919; 1573-4919
• DOI: 10.1007/s11010-020-03981-7

The search for effective coronavirus disease (COVID-19) therapy has attracted a great deal of scientific interest due to its unprecedented health care system overload worldwide. We have carried out a study to investigate the in silico effects of the most abundant pomegranate peel extract constituents on the multi-step process of serious acute respiratory syndrome coronavirus 2 (SARS-CoV-2) internalization in the host cells. Binding affinities and interactions of ellagic acid, gallic acid, punicalagin and punicalin were studied on four selected protein targets with a significant and confirmed role in the process of the entry of virus into a host cell. The protein targets used in this study were: SARS-CoV-2 spike glycoprotein, angiotensin-converting enzyme 2, furin and transmembrane serine protease 2. The results showed that the constituents of pomegranate peel extracts, namely punicalagin and punicalin had very promising potential for significant interactions with the selected protein targets and were therefore deemed good candidates for further in vitro and in vivo evaluation.