[Retracted] Identification of Peptides as Novel Inhibitors to Target IFN‐γ, IL‐3, and TNF‐α in Systemic Lupus Erythematosus

Abstract

Autoimmune disorder is a chronic immune imbalance which is developed through a series of pathways. The defect in B cells, T cells, and lack of self-tolerance has been greatly associated with the onset of many types of autoimmune complications including rheumatoid arthritis, systemic lupus erythematosus (SLE), multiple sclerosis, and chronic inflammatory demyelinating polyneuropathy. The SLE is an autoimmune disease with a common type of lupus that causes tissue and organ damage due to the wide spread of inflammation. In the current study, twenty anti-inflammatory peptides derived from plant and animal sources were docked as ligands or peptides counter to proinflammatory cytokines. Interferon gamma (IFN-γ), interleukin 3 (IL-3), and tumor necrosis factor alpha (TNF-α) were targeted in this study as these are involved in the pathogenesis of SLE in many clinical studies. Two docking approaches (i.e., protein-ligand docking and peptide-protein docking) were employed in this study using Molecular Operating Environment (MOE) software and HADDOCK web server, respectively. Amongst docked twenty peptides, the peptide DEDTQAMMPFR with S -score of -11.3018 and HADDOCK score of − 10.3 ± 2.5 kcal/mol showed the best binding interactions and energy validation with active amino acids of IFN-γ protein in both docking approaches. Depending upon these results, this peptide could be used as a potential drug candidate to target IFN-γ, IL-3, and TNF-α proteins to control inflammatory events. Other peptides (i.e., QEPQESQQ and FRDEHKK) also revealed good binding affinity with IFN-γ with S -scores of -10.98 and -10.55, respectively. Similarly, the peptides KHDRGDEF, FRDEHKK, and QEPQESQQ showed best binding interactions with IL-3 with S -scores of -8.81, -8.64, and -8.17, respectively.

Identification of Ascorbic Acid and Gallic Acid as Novel Inhibitors of Secreted Frizzled-Related Protein for the Treatment of Obesity-Induced Type 2 Diabetes

“…9 There is a significant increase in the insulin-induced glucose clearance upon the supplementation of AA by an increased synthesis of prostaglandin E1 which ultimately suppresses the inflammatory mediators IL-6 and TNF-α. 47,48 The findings of this study also support the role of AA in down-regulating SFRP4 mRNA expression in both adipose tissues and the pancreas as the resulting elevated insulin level ultimately leads to an increased glucose metabolism. Furthermore, AA is reported to prevent insulin aggregate formation which thus stops the development of pathological conditions, including diabetes.…”

Investigation of Plant Antimicrobial Peptides against Selected Pathogenic Bacterial Species Using a Peptide-Protein Docking Approach

“…Different docking techniques such as ligand-based molecular docking, protein-protein docking, protein-peptide docking, and induced fit docking have greatly influenced the field of drug discovery. Computer-aided drug designing using molecular docking and molecular dynamics simulation approaches provides rapid screening of novel and potential drug candidates to predict drug-receptor interactions [ 46 ]. In recent years, plant-derived natural compounds have been proved as potent drug candidates and inhibitors of many pathogenic proteins that play crucial roles in the pathogenesis of various diseases [ 47 ].…”

Exploring the antihyperglycemic potential of tetrapeptides devised from AdMc1 via different receptor proteins inhibition using in silico approaches

“…Docking alone cannot provide full insight into the binding mode, stability and dynamics of proposed ligands. 29 Therefore, MD simulation was carried out for different nanoseconds frames based on stability point of the docked complexes with human AR and PTP proteins using Desmond module of Schrödinger. For dynamics understanding, MD simulations of the best ligand (i.e.…”