Study of alkaline phosphatase interaction with putrescine using multi-spectroscopic and docking methods

Babaknejad, Nasim; Shareghi, Behzad; Saboury, Ali Akbar

doi:10.1016/j.colsurfb.2019.110509

Cited by 8 publications

(2 citation statements)

References 51 publications

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“…The fluorescence quenching results are analyzed by the following equations [24–28].

F_{cor} goodbreak= F_{obs} goodbreak\times e^{()(, A_{ex} goodbreak+ A_{em}) / 2}

\frac{F_{0}}{F} goodbreak= 1 goodbreak+ K_{sv} (][, Q) goodbreak= 1 goodbreak+ K_{q} τ_{0} (][, Q)

\frac{1}{F - F_{0}} goodbreak= \frac{1}{F_{1} - F_{0}} goodbreak+ \frac{1}{K_{a} ()(, F_{1} goodbreak- F_{0}) {[Q]}^{n}}

\ln K_{a} goodbreak= goodbreak- \frac{∆ H}{RT} goodbreak+ \frac{∆ S}{R}

∆ G goodbreak= goodbreak- italicRT \ln K_{a}

…”

Section: Methodsmentioning

confidence: 99%

Interactions studies of CYP2D6 with quercetin and hyperoside by spectral analysis and molecular dynamics simulations

Wang,

Cui

et al. 2023

Luminescence

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Some ingredients from herbal medicine can significantly affect the activity of CYP2D6, thus leading to serious interactions between herbs and drugs. Quercetin and hyperoside are active ingredients widely found in vegetables, fruits, and herbal medicines. Quercetin and hyperoside have many biological activities. In this work, the characteristic bindings of CYP2D6 with quercetin/hyperoside are revealed by multi‐spectroscopy analysis, molecular docking, and molecular dynamics simulations. The fluorescence of CYP2D6 is statically quenched by quercetin and hyperoside. The Ka values of CYP2D6‐quercetin/hyperoside range from 104 L·mol‐1, which indicates that these two flavonoids bind moderately to CYP2D6. Meanwhile, quercetin has a stronger quenching ability to CYP2D6 than that of hyperoside. The secondary structure of CYP2D6 is obviously changed by binding with quercetin/hyperoside. The docking results reveal that the quercetin/hyperoside enters the active site of CYP2D6 near Heme, and binds to CYP2D6 by hydrogen bonds and van der Waals forces. The molecular dynamics simulation results indicate that the binding of quercetin/hyperoside can stabilize the two complexes, enhance the flexibility of CYP2D6 backbone atoms, and make a more unfolded and looser structure of CYP2D6.

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“…The fluorescence quenching results are analyzed by the following equations [24–28].

F_{cor} goodbreak= F_{obs} goodbreak\times e^{()(, A_{ex} goodbreak+ A_{em}) / 2}

\frac{F_{0}}{F} goodbreak= 1 goodbreak+ K_{sv} (][, Q) goodbreak= 1 goodbreak+ K_{q} τ_{0} (][, Q)

\frac{1}{F - F_{0}} goodbreak= \frac{1}{F_{1} - F_{0}} goodbreak+ \frac{1}{K_{a} ()(, F_{1} goodbreak- F_{0}) {[Q]}^{n}}

\ln K_{a} goodbreak= goodbreak- \frac{∆ H}{RT} goodbreak+ \frac{∆ S}{R}

∆ G goodbreak= goodbreak- italicRT \ln K_{a}

…”

Section: Methodsmentioning

confidence: 99%

Interactions studies of CYP2D6 with quercetin and hyperoside by spectral analysis and molecular dynamics simulations

Wang,

Cui

et al. 2023

Luminescence

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“…Alkaline phosphatases (ALPs) are metalloenzymes that can specifically hydrolyze phosphomonoester into free inorganic phosphate and alcohol [1]. ALPs are homodimeric protein with a metal-containing active site, and each monomer contains two zinc ions and one magnesium ion [2].…”

Section: Introductionmentioning

confidence: 99%

A portable personal glucose meter method for enzyme activity detection and inhibitory activity evaluation based on alkaline phosphatase-mediated reaction

et al. 2021

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In this study, an effective and portable method for enzyme activity detection and inhibitory activity evaluation was developed based on the alkaline phosphatase (ALP)-mediated reaction in a personal glucose meter (PGM). In this method, ALP catalyzes the hydrolysis of substrate amifostine (WR-2721) to produce ethanethiol (WR-1065), which can trigger the reduction of ferricyanide (K 3 [Fe(CN) 6 ]), an electron transfer mediator in glucose test strips, to ferrocyanide ([K 4 Fe(CN) 6 ]) and generate a PGMdetectable signal. Thus, WR-1065 can be directly quantified by a PGM as simply as detecting glucose in blood. After being systematically optimized, the method was applied to evaluate the inhibitory activity of ten small-molecule compounds and six Cordyceps sinensis (CS) extracts on ALP. The results showed that adenosine-5-monophosphate and theophylline had high inhibitory activity, but two CS extracts have promotion potency on ALP with the values of -20.7 ± 1.3% and -46.6 ± 2.1%, respectively. Moreover, the binding sites and modes of small-molecule compounds to ALP were investigated by molecular docking, while a new substrate competitor with theoretically good inhibitory activity against ALP was designed by scaffold hopping. Finally, the accuracy of the PGM method for enzyme activity detection was assessed by detecting ALP from milk samples, and the recovery ranged from 87.7% to 116.9%. These results indicate that it is feasible to evaluate enzyme activity and the inhibitory activity of small-molecule compounds and CS extracts on ALP using a PGM based on ALP-mediated reaction.

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Anti-gout activity and the interaction mechanisms between Sanghuangporus vaninii active components and xanthine oxidase

Song

Wang

Chen

et al. 2023

Bioorganic Chemistry

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Study of alkaline phosphatase interaction with putrescine using multi-spectroscopic and docking methods

Cited by 8 publications

References 51 publications

Interactions studies of CYP2D6 with quercetin and hyperoside by spectral analysis and molecular dynamics simulations

Interactions studies of CYP2D6 with quercetin and hyperoside by spectral analysis and molecular dynamics simulations

A portable personal glucose meter method for enzyme activity detection and inhibitory activity evaluation based on alkaline phosphatase-mediated reaction

Anti-gout activity and the interaction mechanisms between Sanghuangporus vaninii active components and xanthine oxidase

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