In silico molecular modeling and simulations of black tea theaflavins revealed theaflavin-3’-gallate as putative liver X receptor-beta agonist

Adigun, Temidayo Olamide; Danazumi, Ammar Usman; Umar, Haruna Isiyaku; Na'Allah, Asiat; Alabi, Mutiu A.; Joel, Wisdom O; Adepeju, Aberuagba; Alejolowo, Omokolade Oluwaseyi; Bamidele, Joy O; Omotayo, Olakunle S; Medayedupin, Oluwatobi

doi:10.1080/07391102.2023.2175264

Cited by 5 publications

(1 citation statement)

References 52 publications

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“…LXR activators hold promise as potential therapeutics for T2DM for the effects of inhibiting gluconeogenesis and enhancing adipogenesis [ 159 , 160 , 161 , 162 ]. Computerized molecular modeling has shown that TFs are potential LXR-ꞵ activators [ 163 ]. FOXO1 enhances gluconeogenesis and liposynthesis and increases the level of apolipoproteins (apo C-III.…”

Section: Future Directionsmentioning

confidence: 99%

Improvement of Theaflavins on Glucose and Lipid Metabolism in Diabetes Mellitus

Xu,

Chen,

Gong

2024

Foods

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In diabetes mellitus, disordered glucose and lipid metabolisms precipitate diverse complications, including nonalcoholic fatty liver disease, contributing to a rising global mortality rate. Theaflavins (TFs) can improve disorders of glycolipid metabolism in diabetic patients and reduce various types of damage, including glucotoxicity, lipotoxicity, and other associated secondary adverse effects. TFs exert effects to lower blood glucose and lipids levels, partly by regulating digestive enzyme activities, activation of OATP-MCT pathway and increasing secretion of incretins such as GIP. By the Ca2+-CaMKK ꞵ-AMPK and PI3K-AKT pathway, TFs promote glucose utilization and inhibit endogenous glucose production. Along with the regulation of energy metabolism by AMPK-SIRT1 pathway, TFs enhance fatty acids oxidation and reduce de novo lipogenesis. As such, the administration of TFs holds significant promise for both the prevention and amelioration of diabetes mellitus.

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Section: Future Directionsmentioning

confidence: 99%

Improvement of Theaflavins on Glucose and Lipid Metabolism in Diabetes Mellitus

Xu,

Chen,

Gong

2024

Foods

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In silico Assessment of Phytochemicals from Selected Plants as Prospective TGF‐β1 Inhibitors for Prostate Cancer Therapy

Ishabiyi,

Omotosho‐Sanni,

Baammi

et al. 2024

ChemistrySelect

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Transforming growth factor β1 (TGF‐β) is a cytokine with pleiotropic biological functions. Recently, its signaling pathway has been highlighted for its implicative paradoxical roles in prostate cancer (PCa). Suppressing downstream effects of this pathway by interfering with receptor complex formation through inhibition of the TGF‐β1 leads to its antitumor effects, illuminating the TGF‐β1 as a viable therapeutic target for PCa. Our compound library—established by a literature‐based approach that identified phytochemicals with published evidence against the TGF‐β1—was screened by employing molecular docking, density functional theory (DFT), and molecular dynamic (MD) simulations to identify TGF‐β1 inhibitors. Eight of the 24 phytochemicals docked from our compound library had a good binding affinity (ranging from −11.7 to −10 kcal/mol) to the TGF‐β1 (PDB: 1PY5). The phytochemicals displayed good stability and reactivity as revealed by the DFT analysis and a desirable pharmacokinetic profile. The top four phytochemical complexes with high binding energies maintained stability throughout the 100 ns simulation. Qualitative studies on the drug repurposing attributes of bisindolylmaleimide, flavopiridol, baicalin, and gefitinib as inhibitors of TGF‐β1 are recommended; most importantly, suggest further wet‐lab studies to corroborate these phytochemicals—SB 202190, SB 203580, silymarin, and cryptotanshinone—in TGF‐β1 targeted drug development.

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