Computational study of pomegranate peel extract polyphenols as potential inhibitors of SARS-CoV-2 virus internalization
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Computational study of pomegranate peel extract polyphenols as potential inhibitors of SARS-CoV-2 virus internalization Relja Suručić1 · Biljana Tubić2 · Miloš P. Stojiljković3 · Dragan M. Djuric4,5 · Maja Travar6 · Milkica Grabež7,8 · Katarina Šavikin9 · Ranko Škrbić3 Received: 28 August 2020 / Accepted: 6 November 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract 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, angiotensinconverting 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. Keywords COVID-19 · SARS-CoV-2 · Molecular docking · Pomegranate peel extract · Punicalagin · Punicalin
Introduction Coronaviruses are members of the Coronaviridae family and can cause respiratory tract infections in humans which are usually mild, although some beta coronaviruses, including the Middle East respiratory syndrome coronavirus (MERS-CoV), severe acute respiratory syndrome coronavirus (SARS-CoV) and novel coronavirus SARS-CoV-2 may induce severe symptoms [1, 2]. Differently from the former two, the SARS-CoV-2 virus has spread rapidly with * Ranko Škrbić [email protected] 1
Department of Pharmacognosy, Faculty of Medicine, University of Banja Luka, Banja Luka, Bosnia and Herzegovina
Department of Pharmaceutical chemistry, Faculty of Medicine, University of Banja Luka, Banja Luka, Bosnia and Herzegovina
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Department of Pharmacology, Toxicology and Clinical Pharmacology, Faculty of Medicine, University of Banja Luka, Banja Luka, Bosnia and Herzegovina Institute of Medical Physiology “Richard Burian”, Faculty of Medicine, University of Belgrade, Belgrade, Serbia
a high human-to-human transmission rate, affecting the respiratory system and causing serious clinical impairment with extremely high mortality worldwide, putting the World Health Organization in a position to declare pandemic on March 11, 2020 [3]. The structure of SARS-CoV-2 virus is well determined and the virus itself is composed of four main structural proteins such as spike (S) glycoprotein, small envelope (E) glycoprotein, membrane (M) glycopr
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