Anthraquinone Derivatives as an Immune Booster and their Therapeutic Option Against COVID-19

Abstract

Anthraquinone derivatives are identified for their immune-boosting, anti-inflammatory, and anti-viral efficacy. Hence, the present study aimed to investigate the reported anthraquinone derivatives as immune booster molecules in COVID-19 infection and evaluate their binding affinity with three reported targets of novel coronavirus i.e. 3C-like protease, papain-like protease, and spike protein. The reported anthraquinone derivatives were retrieved from an open-source database and filtered based on a positive druglikeness score. Compounds with positive druglikeness scores were predicted for their targets using DIGEP-Pred and the interaction among modulated proteins was evaluated using STRING. Further, the associated pathways were recorded concerning the Kyoto Encyclopedia of Genes and Genomes pathway database. Finally, the docking was performed using autodock4 to identify the binding efficacy of anthraquinone derivatives with 3C-like protease, papain-like protease, and spike protein. After docking the pose of ligand scoring minimum binding energy was chosen to visualize the ligand–protein interaction. Among 101 bioactives, 36 scored positive druglikeness score and regulated multiple pathways concerned with immune modulation and (non-) infectious diseases. Similarly, docking study revealed torososide B to possess the highest binding affinity with papain-like protease and 3C-like protease and 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6′-O-acetyl)-β-d-xylopyranosyl-(1 → 2)-β-d-glucopyranoside with spike protein. Graphic Abstract

Network pharmacology of bioactives from Sorghum bicolor with targets related to diabetes mellitus

“…The ligand molecules were docked with target proteins utilizing autodock4 by setting-up 4 energy range and 8 exhaustiveness as default to obtain 10 different poses of ligand molecules [ 31 ]. The 2D binding interactions was identified through LigPlot+ v.2.2 ( https://www.ebi.ac.uk/thornton-srv/software/LigPlus/ ).…”

Computational assessment of saikosaponins as adjuvant treatment for COVID-19: molecular docking, dynamics, and network pharmacology analysis

“…Since corona virus is reported to cell necrosis by triggering inflammatory responses and activating caspase-8 [38], triggering of apoptosis via hsa05014 pathway could play a tricky game as its regulation may inhibit the excessive cell necrosis. Similarly, it has been a great concern with the upregulation of immunity against COVID-19 and multiple approaches have been made to identify the lead hits against COVID-19 via this approach [39,40]. Since PI3K signaling, oxidative phosphorylation, ubiquitin-proteasome system, cytoskeletal regulation, and RNA processing directly concerned with immune system regulation [41][42][43][44][45] are networked with hsa05014, modulation of this pathway would add a beneficial effect in COVID-19 management by upregulating the immune system.…”

Combination of system biology to probe the anti-viral activity of andrographolide and its derivative against COVID-19

“…9 Also, there is a need to utilize the concept to identify the new therapeutic agent with immunomodulatory action and anti-viral property against the COVID-19 as reported. 10,11 The effectiveness of treatment based on traditional medicinal plants has been reported during 2003 SARS. [12][13][14][15] Therefore, the scientic community has already started studies on medicinal plants, based on their history and traditional uses, as plausible leads in the treatment of COVID-19.…”