In silico Screening of Food Bioactive Compounds to Predict Potential Inhibitors of COVID-19 Main protease (Mpro) and RNA-dependent RNA polymerase (RdRp)

Abstract

<p>As novel corona virus (COVID-19) infections has spread throughout the world, world health organization (WHO) has announced COVID-19 as a pandemic infection. Henceforth investigators are conducting extensive research to find possible therapeutic agents against COVID-19. Main protease (Mpro) that plays an essential role in processing the polyproteins that are translated from the 2019-nCOV RNA and RNA-dependent RNA polymerase (RdRp) that catalyzes the replication of RNA from RNA template becomes as a potential targets for in silico screening of effective therapeutic compounds to COVID-19. In this study we used COVID-19 Docking Server to predict potential food bioactive compounds to inhibit Mpro and RdRp. The results showed that Phycocyanobilin, Riboflavin, Cyanidin, Daidzein, Genistein are potent inhibitor bioactive compounds to Mpro and RdRp in comparison to antiviral drugs. Though, further in vitro and/or in vivo research is required to validate the docking results. <br></p>

Food Ingredients and Active Compounds against the Coronavirus Disease (COVID-19) Pandemic: A Comprehensive Review

“…Adem et al [ 51 ] conducted a molecular docking study to identify the ability of 80 flavonoid compounds to bind 3-chymotrypsin-like protease (3CLpro), which is known to be an important enzyme for the replication of SARS-CoV. Other polyphenols and flavonoids such as protocatechuic acid, punicalagin, theaflavin gallate, kaempferol, theaflavin digallate [ 52 ], pedunculagin, tercatain, punicalin, [ 53 ], epigallocatechin gallate [ 54 ], riboflavin, daidzein, genistein, phycocyanobilin, cyanidin [ 55 ] hispidin, lepidine E [ 56 ], and hesperidin [ 57 ] have been proposed as potential inhibitors of the main SARS-CoV-2 protease in similar studies. Besides, hesperidin and other flavonoids have been referred to possess better binding poses than common drugs against COVID-19, e.g., nelfinavir, chloroquine, and hydroxychloroquine sulfate [ 51 , 58 ].…”

Bisindolylmaleimide IX: A novel anti-SARS-CoV2 agent targeting viral main protease 3CLpro demonstrated by virtual screening and in vitro assays

“…It is shown to have anticancer and antiallergenic activities 69 . Daidzein and Haloperidol have been identi ed in multiple virtual screenings 70,71 . MD Simulation of the Daidzin-NendoU complex for 20ns revealed a stable and energetically favorable interaction and validated the pipeline for the NendoU virtual screening (Supplementary g.6).…”

Can Algal Derived Bioactive Metabolites Serve as Potential Therapeutics for the Treatment of SARS-CoV-2 Like Viral Infection?

“…Thus, the study highlighted the significant potential of PCB as antiviral. However, as recommended by Pendyala and Patras (2020), further in-vitro and/or in-vivo studies will be crucially needed to support the obtained docking results and unravel the underlying potential of PCB as therapeutic for COVID-19. Additionally, the purified allophycocyanin obtained from Spirulina platensis has been demonstrated to exhibit significant activity against enterovirus 71 (Singh et al, 2020).…”

“…These light-capturing pigments are now widely studied for their antioxidative, antiviral (Hirata et al, 2000;Ramakrishnan, 2013) and NADPH-oxidase inhibitory activity (McCarty, 2007). Recently, Pendyala and Patras (2020) discussed the possible utilization of PCBs (source-Spirulina sp.) as inhibitors for the SARS-CoV-2 infection.…”