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Recent evidence has prompted the notion of gut‐microbial signatures as an indirect marker of aging and aging‐associated decline in humans. However, the underlying host‐symbiont molecular interactions contributing to these signatures remain poorly understood. In this study, we address this gap using cheminformatic analyses to elucidate potential gut microbial metabolites that may perturb the longevity‐associated NAD+ metabolic network. In silico ADMET, KEGG interaction analysis, molecular docking, molecular dynamics simulation, and molecular mechanics calculation predict a large number of safe and bioavailable microbial metabolites to be direct and/or indirect activators of NAD+‐dependent sirtuin proteins. Our simulation results suggest dihydropteroate, phenylpyruvic acid, indole‐3‐propionic acid, phenyllactic acid, all‐trans‐retinoic acid, and multiple deoxy‐, methyl‐, and cyclic nucleotides from intestinal microbiota as the best‐performing regulators of NAD+ metabolism. Retracing these molecules to their source microorganisms also suggest commensal Escherichia, Bacteroides, Bifidobacteria, and Lactobacilli to be associated with the highest number of pro‐longevity metabolites. These findings from our early‐stage study, therefore, provide an informatics‐based context for previous evidence in the area and grant novel insights for future clinical investigation intersecting anti‐aging drug discovery, probiotics, and gut microbial signatures.

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Introduction: Garlic (Allium sativum) is widely used as a flavor-enhancing dietary ingredient and exhibits a wide spectrum of pharmacological effects. This study aimed to investigate the therapeutic effects of aqueous garlic extract to explore the bioactivity against 15-lipoxygenase (15-LOX) mediated inflammopathies. Methods: In this study, the antioxidant (DPPH free radical scavenging assay and reducing power assay), anti-inflammatory (hypotonicity-induced hemolysis assay and 15-LOX inhibition assay) and anticoagulation (serine protease inhibition assay and prothrombin time assay) effects of the aqueous garlic extract were investigated. Furthermore, in silico molecular docking and dynamic simulation analysis of reported small compounds of garlic against 15-LOX1 and 15-LOX2 were performed to figure out the most efficient phytochemical ligands and validate the anti-inflammatory potential. Results: The DPPH scavenging effect and the reducing power of the extract were found with the IC50 of 213.87 ± 1.49 μgmL-1 and EC50 of 124.78 ± 3.39 μgmL-1, respectively. In the hypotonicity-induced hemolysis and 15-LOX inhibition assay, the IC50 values were observed as 147.59 ± 2.98 μgmL-1 and 250.05 ± 8.48 μgmL-1, respectively. The extract inhibited serine protease activity with an IC50 of 301.33 ± 1.31 μgmL-1 and prevented blood coagulation for 10.05 ± 0.35 minutes in prothrombin time assay. The in silico study identified Rhamnetin as a potential 15-LOX1 and 15-LOX2 inhibitor, and it exhibited a stable interaction with the targets throughout the 100 ns dynamic simulation. Conclusion: The findings of this study provide molecular insights into garlic’s medicinal properties as well as its bioactive compounds, which can be potential therapeutic interventions for 15-LOX mediated inflammations.

Retraction of ‘Citrus fruits as source of novel bioactive peptides: in-vitro and in-silico analysis of atheroprotective potentials’ by Rahagir Salekeen et al., Food Funct., 2022, Accepted Manuscript, https://doi.org/10.1039/D2FO01129H.