Abstract
A derivative series of 3,4-dimethoxy-β-nitrostyrene was synthesized through nitroaldol reaction, including a new compound of 3,4-ethylenedioxy-β-bromo-β-nitrostyrene. The antimicrobial activity effect of 3,4-alkyloxy modification of β-nitrostyrene was investigated. A molecular docking study was also performed to obtain information about their interactions with protein tyrosine phosphatase 1B (PTP1B). The active residues of cysteine-215 and arginine-221 of PTP1B play a key role in signaling pathways that regulate various microorganism cell functions. It also acts as a negative regulator in signaling pathways of insulin that are involved in type 2 diabetes and other metabolic diseases. These derivatives exhibited potential antifungal activity. The studied compounds were also had potential as fragments to be PTP1B inhibitors by interacting with serine-216 and arginine-221 residues, according to their molecular docking. 3,4-Ethylenedioxy-β-methyl-β-nitrostyrene was the most successful potential candidate as a PTP1B inhibitor. However, further research is needed to investigate their potential for medicinal use.
Highlights
The frequency of invasive, systemic fungal infections has increased dramatically, with worsening disease severity and higher incidence rates worldwide
Several 3,4-dimethoxy-β-nitrostyrene derivatives were synthesized as antimicrobial agents that correlate with inhibition of protein tyrosine phosphatase 1B (PTP1B) (Figure 2)
In this series, synthesized as antimicrobial agents that correlate with inhibition of PTP1B (Figure 2)
Summary
The frequency of invasive, systemic fungal infections has increased dramatically, with worsening disease severity and higher incidence rates worldwide. Studies of molecular docking to representative inhibitors have conducted to investigate the binding pose of inhibitors at the active sites of PTP1B. The results of been conducted to investigate the binding pose of inhibitors at the active sites of PTP1B. Studies the molecular docking of β-nitrostyrene derivatives against PTP1B have not been carried out. Several 3,4-dimethoxy-β-nitrostyrene derivatives were synthesized as antimicrobial agents that correlate with inhibition of PTP1B (Figure 2). In this series, synthesized as antimicrobial agents that correlate with inhibition of PTP1B (Figure 2) In this series, the alkyloxy chain at position 3,4 of β-nitrostyrene was modified. The antimicrobial activity of the derivatives was assessed and docking simulations of them into the catalytic site of PTP1B were performed to compare the results.
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