COMPUTATIONAL ANALYSIS OF BISPHENOL ANALOGUES ON FRUCTOSE 1,6-BISPHOSPHATASE ACTIVITY: IMPACTS ON ENERGY METABOLISM
Abstract
Bisphenol A(BPA) and it’s related compounds widely used in plastics and other industrial especially in the packaging of foods calls for toxicological concerns. Objectively, this study examined the molecular interactions of BPA and it’s analogues with fructose-1,6- bisphosphatase (FBase) using protox II and Autodoc Vina software. Ten analogues, including Bisphenol A(BPA), Bisphenol S(BPS), Bisphenol F(BPF), Bisphenol P(BPP), Bisphenol C(BPC), Bisphenol E(BPE), Bisphenol B(BPB), Bisphenol AF(BPAF), Bisphenol Z(BPZ), Dihydroxybiphenyl(DHBP) and Tetrabromobisphenol A(TBBPA), were analyzed. The docking results showed that BPE(-9.2), BPP(-8.0) and BPC(-7.8) had the strongest binding with FBPase activity. These compounds formed hydrogen bonds and hydrophobic interactions with key amino acids such as Alanine-18 (Ala‑18), Leucine (Leu‑22) and Threonine-23 (Thr‑23), which may cause conformational changes in FBpase and further reduced its activity. ADMET analysis further indicated differences in toxicity and fat‑solubility, with BPC and TBBPA showing higher potential to accumulate in the body. Thus, the findings suggest that BPA analogues may interfere with FBPase activity and disturb normal glucose production, which may contribute to energy imbalance and metabolic problems.
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