Molecular binding studies of anthocyanins with multiple antiviral activities against SARS-CoV-2

Abstract

Background The search for ideal drugs with absolute antiviral activity against SARS-CoV-2 is still in place, and attention has been recently drawn to natural products. Several molecular targets have been identified as points of therapeutic intervention. The targets used in this study include SARS-CoV-2 helicase, spike protein, RNA-dependent RNA polymerase, main protease, and human ACE-2. An integrative computer-aided approach, which includes molecular docking, pharmacophore modeling, and pharmacokinetic profiling, was employed to identify anthocyanins with robust multiple antiviral activities against these SARS-CoV-2 targets. Result Four anthocyanins (Delphinidin 3-O-glucosyl-glucoside, Cyanidin 3-O-glucosyl-rutinoside, Cyanidin 3-(p-coumaroyl)-diglucoside-5-glucoside), and Nasunin) with robust multiple inhibitory interactions were identified from a library of 118 anthocyanins using computer-aided techniques. These compounds exhibited very good binding affinity to the protein targets and moderate pharmacokinetic profiles. However, Cyanidin 3-O-glucosyl-rutinoside is reported to be the most suitable drug candidate with multiple antiviral effects against SARS-CoV-2 due to its good binding affinity to all five protein targets engaged in the study. Conclusions The anthocyanins reported in this study exhibit robust binding affinities and strong inhibitory molecular interactions with the target proteins and could be well exploited as potential drug candidates with potent multiple antiviral effects against COVID-19.

Chewable tablet with herbal extracts and propolis arrests Wuhan and Omicron variants of SARS-CoV-2 virus

“…Herbals known to be rich in polyphenolics, e.g ., anthocyanins, catechins, and ellagitannins, among others were primarily focused on selecting the candidate components of the formulation. A reference survey has revealed that green tea extract ( Tallei et al, 2021 ), bilberry extract ( Akinnusi, Olubode, & Salaudeen, 2022 ), and dried pomegranate peel extract (Suručić et al, 2021a) as well as propolis extract ( Salatino, 2022 ) have been proposed as the active extracts against SARS-CoV-2, based on the in vitro and in silico experiments.…”

“…Wuhan and Omicron, two known dominant variants, were investigated in the present study to observe the efficiency of the chewable tablet would alter in response to the virus's mutations. When searching the existing literature on the antiviral activity of the components in the chewable tablet against SARS-CoV-2, the results were mainly conducted using in-silico , molecular docking studies ( Akinnusi et al, 2022 , Vardhan and Sahoo, 2020 , Guler et al, 2021 ) rather than experiments performed with live virus under BSL-3 conditions. Since such data cannot always accurately represent the present situation, verification is always necessary.…”

Potential Inhibitory Biomolecular Interactions of Natural Compounds With Different Molecular Targets of Diabetes

“…A library of 118 anthocyanins was obtained from phytohub database in SMILES format and converted to 2D (sdf) format using Marvin sketch. 23 The compounds were incorporated into Maestro (2017 release) and subsequently prepared using the Ligprep functional tool. Similarly, the 3D structures of the protein targets (depiptidyl peptidase IV PDB ID: 3VJM, pancreatic alpha-amylase PDB ID: 4GQR, and PTP1B PDB ID: 1KAV) were obtained from an online repository (rcsb.org).…”

Pharmacogenomic Landscape of Ivermectin and Selective Antioxidants: Exploring Gene Interplay in the Context of Long COVID

“…Anthocyanins have been found to have antiviral, anti-inflammatory, and antioxidant properties, which may be beneficial in preventing the spread of the virus. Studies have shown that anthocyanins can bind to the virus' surface proteins and disrupt its ability to enter and infect host cells [29]. Additionally, it was found that anthocyanins could inhibit the nuclear factor-κB (NF-κB) pathway by regulating the miR-138-5p/sirtuin-1 (SIRT1) axis, thus inhibiting airway inflammation in asthmatic mice [30].…”