Polyacylated anthocyanins constructively network with catalytic dyad residues of 3CLpro of 2019-nCoV than monomeric anthocyanins: A structural-relationship activity study with 10 anthocyanins using in-silico approaches

Abstract

Coronavirus epidemic 2019 (COVID-19), caused by novel coronavirus (2019-nCoV), is newly increasing worldwide and elevating global health concerns. Similar to SARS-CoV and MERS-CoV, the viral key 3-chymotrypsin-like cysteine protease enzyme (3CL Pro ), which controls 2019-nCoV duplications and manages its life cycle, could be pointed as a drug discovery target. Herein, we theoretically studied the binding ability of 10 structurally different anthocyanins with the catalytic dyad residues of 3CL pro of 2019-nCoV using molecular docking modelling. The results revealed that the polyacylated anthocyanins, including phacelianin, gentiodelphin, cyanodelphin, and tecophilin, were found to authentically bind with the receptor binding site and catalytic dyad (Cys145 and His41) of 2019-nCoV-3CL pro . Our analyses revealed that the top four hits might serve as potential anti-2019-nCoV leading molecules for further optimization and drug development process to combat COVID-19. This study unleashed that anthocyanins with specific structure could be used as effective anti-COVID-19 natural components.

Polyphenols as promising biologically active substances for preventing SARS-CoV-2: A review with research evidence and underlying mechanisms

“…These studies have shown that people with a specific diet, especially polyphenols-rich ones, are at reduced risk for a variety of diseases ( Rasouli et al , 2017 ; Yahfoufi et al , 2018 ). Additionally, polyphenols are developing therapeutic tools for controlling and protecting the body from several autoimmune disorders due to their immunomodulatory effects ( Khalifa et al , 2020 ; Khan et al , 2019 ). The immune modulation effect of polyphenols is related to the impact on immune cells, pro-inflammatory gene expression, and modulate cytokines production ( Yahfoufi et al , 2018 ).…”

“…These studies unleashed that anthocyanins and/or tannins with specific structure could be used as effective anti-COVID-19 natural components. Meanwhile, Fig 1 B. portrayed the interaction between tannins with SARS-CoV-2-3CLpro ( Khalifa, Nawaz, et al , 2020 ; Khalifa, Zhu, et al , 2020 ). We summarized the antiviral activities from the recent studies of natural polyphenols from several plants and their mode of action against CoVs ( Table 4 ).…”

“…Ribbon plot of amentoflavone complexed to 3CLpro with hydrogen bonding (A). Fig B. represented the binding between tannins and 3CLpro of SARS-CoV-2, adopted from Khalifa et al (2020) and Khalifa et al (2020) . …”

“… ( Kim et al , 2014 ) Anthocyanidins 10 polyacylated and monomeric anthocyanins Bure components SARS-CoV-2 Constructively network with catalytic dyad residues of 3CLpro of SARS-CoV-2. ( Khalifa, Nawaz, et al , 2020 ) Flavanols Epigallocatechin gallate Green tea SARS-CoV Inhibit SARS-3CLpro activity . ( Gong et al , 2008 ; Nguyen et al , 2012 ) Gallocatechin gallate and epicatechingallate Green tea SARS-CoV Inhibit SARS-3CLpro activity .…”

“… Tannins 19 hydrolysable tannins Bure components SARS-CoV-2 Efficacious and selective anti-COVID-19 therapeutic compounds . ( Khalifa, Zhu, et al , 2020 ) …”