Inhibitory effect of corosolic acid on <i>α</i>‐glucosidase: kinetics, interaction mechanism, and molecular simulation

Ni, Mengting; Pan, Junhui; Hu, Xiaofeng; Gong, Deming; Zhang, Guowen

doi:10.1002/jsfa.9862

Cited by 31 publications

(23 citation statements)

References 52 publications

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“…The values of K SV listed in Table 1 decreased with rising temperature, and the order of magnitude of the bimolecular quenching rate constant during the quenching process (10 12 L mol −1 s −1 ) was predominantly larger than the maximum scattering collision quenching constant for biomolecules (2.0 × 10 10 L mol −1 s −1 ). The above outcomes revealed the quenching type of FA to OVA to be a static mechanism, and a ground state complex of FA with OVA occurred 35 …”

Section: Resultsmentioning

confidence: 83%

“…As demonstrated from Fig. 4(A), the structure of FA changed subtly after binding, indicating that FA combined with the hydrophobic cavity of OVA at the best position by adjusting its conformation to ensure the formation of the most stable complex 35 . Specifically, four hydrogen bonds were shaped with the oxygen atoms of FA and the hydrogen atoms on Arg84, Asn88, Leu101 and Ser103 of OVA at bond distances of 2.66, 1.91, 2.16 and 1.91 Å, respectively (Fig.…”

Section: Resultsmentioning

confidence: 98%

“…The above outcomes revealed the quenching type of FA to OVA to be a static mechanism, and a ground state complex of FA with OVA occurred. 35 For the static quenching mode, the number of binding sites (n) of FA−OVA interaction and the binding constant (K a ) for evaluating their binding affinity can be analyzed utilizing the following equation: 36 log…”

Section: Resultsmentioning

confidence: 99%

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Exploring the binding mechanism of ferulic acid and ovalbumin: insights from spectroscopy, molecular docking and dynamics simulation

Chen

Zhu

et al. 2022

J Sci Food Agric

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BACKGROUND: Ferulic acid (FA), a phenolic acid widely occurring in nature, has attracted extensive attention because of its biological activity. Ovalbumin (OVA) is a commonly used carrier protein. The mechanism of FA binding with OVA was investigated by utilizing a variety of spectral analyses, accompanied by computer simulation. RESULTS: It was discovered that the fluorescence quenching mechanism of OVA by FA was a static mode as a result of the formation of an FA−OVA complex, which was verified by the concentration distributions and pure spectrum of the constituents decomposed from the high overlap spectrum signals using multivariate curve resolution-alternate least squares algorithm. Hydrogen bonds and Van der Waals forces drove the formation of FA-OVA complex with a binding constant of 1.69 × 10 4 L mol −1 . The presence of FA induced the loose structure of OVA with an attenuation of ⊍-helix content and improved the thermal stability of OVA. Computer docking indicated that FA interacted with the amino acid residues Arg84, Asn88, Leu101 and Ser103 of OVA through hydrogen bonds. Molecular dynamics simulation proved that the combination of FA with OVA boosted the conformational stability of OVA and hydrogen bonds brought a crucial part in stabilizing the structure of the complex. CONCLUSIONS:The study may supply the theoretical basis for the design of FA transport system using OVA as carrier protein to improve the instability and low bioavailability of FA.

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Section: Resultsmentioning

confidence: 83%

Section: Resultsmentioning

confidence: 98%

Section: Resultsmentioning

confidence: 99%

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Exploring the binding mechanism of ferulic acid and ovalbumin: insights from spectroscopy, molecular docking and dynamics simulation

Chen

Zhu

et al. 2022

J Sci Food Agric

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“…Uncompetitive compounds bind to the enzyme–substrate complex instead of the free enzyme 48 . The potency of uncompetitive compounds is then enhanced as the substrate concentration in the reaction increases 49 , 50 . This mechanism is similar to the one we observed for L-AC 22 , indicating a general mechanism of inhibition for this target.…”

Section: Resultsmentioning

confidence: 99%

Discovery of uncompetitive inhibitors of SapM that compromise intracellular survival of Mycobacterium tuberculosis

Fernández-Soto

Casulli

Solano-Castro

et al. 2021

Sci Rep

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SapM is a secreted virulence factor from Mycobacterium tuberculosis critical for pathogen survival and persistence inside the host. Its full potential as a target for tuberculosis treatment has not yet been exploited because of the lack of potent inhibitors available. By screening over 1500 small molecules, we have identified new potent and selective inhibitors of SapM with an uncompetitive mechanism of inhibition. The best inhibitors share a trihydroxy-benzene moiety essential for activity. Importantly, the inhibitors significantly reduce mycobacterial burden in infected human macrophages at 1 µM, and they are selective with respect to other mycobacterial and human phosphatases. The best inhibitor also reduces intracellular burden of Francisella tularensis, which secretes the virulence factor AcpA, a homologue of SapM, with the same mechanism of catalysis and inhibition. Our findings demonstrate that inhibition of SapM with small molecule inhibitors is efficient in reducing intracellular mycobacterial survival in host macrophages and confirm SapM as a potential therapeutic target. These initial compounds have favourable physico-chemical properties and provide a basis for exploration towards the development of new tuberculosis treatments. The efficacy of a SapM inhibitor in reducing Francisella tularensis intracellular burden suggests the potential for developing broad-spectrum antivirulence agents to treat microbial infections.

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“…MD simulation is capable of identifying this information that can help us understand the detailed mechanism of the inhibition. Other than the corrosion field, MD simulation also offers numerous advantages in various sectors such as renewable energy generation, food technology, medicine, and pharmaceutical [15][16][17][18]. A broad list of reviews of MD simulation application for corrosion sector as well as other sectors had been published in the literature [14,[19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

An Overview of Molecular Dynamic Simulation for Corrosion Inhibition of Ferrous Metals

Haris

Sobri

Yusof

et al. 2020

Metals

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Molecular dynamics (MD) simulation is a powerful tool to study the molecular level working mechanism of corrosion inhibitors in mitigating corrosion. In the past decades, MD simulation has emerged as an instrument to investigate the interactions at the interface between the inhibitor molecule and the metal surface. Combined with experimental measurement, theoretical examination from MD simulation delivers useful information on the adsorption ability and orientation of the molecule on the surface. It relates the microscopic characteristics to the macroscopic properties which enables researchers to develop high performance inhibitors. Although there has been vast growth in the number of studies that use molecular dynamic evaluation, there is still lack of comprehensive review specifically for corrosion inhibition of organic inhibitors on ferrous metal in acidic solution. Much uncertainty still exists on the approaches and steps in performing MD simulation for corrosion system. This paper reviews the basic principle of MD simulation along with methods, selection of parameters, expected result such as adsorption energy, binding energy and inhibitor orientation, and recent publications in corrosion inhibition studies.

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Inhibitory effect of corosolic acid on α‐glucosidase: kinetics, interaction mechanism, and molecular simulation

Cited by 31 publications

References 52 publications

Exploring the binding mechanism of ferulic acid and ovalbumin: insights from spectroscopy, molecular docking and dynamics simulation

Exploring the binding mechanism of ferulic acid and ovalbumin: insights from spectroscopy, molecular docking and dynamics simulation

Discovery of uncompetitive inhibitors of SapM that compromise intracellular survival of Mycobacterium tuberculosis

An Overview of Molecular Dynamic Simulation for Corrosion Inhibition of Ferrous Metals

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