Probing the mechanism of interaction between capsaicin and myofibrillar proteins through multispectral, molecular docking, and molecular dynamics simulation methods

Wu, Zhicheng; Xu, Jingbing; Ruan, Jinggang; Chen, Jiaxin; Li, Xue; Yu, Yan; Xie, Xinrui; Tang, Jie; Zhang, Dong; Li, Hongjun

doi:10.1016/j.fochx.2023.100734

Cited by 11 publications

(6 citation statements)

References 39 publications

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“…Hence, CtBP1 and SOX2 have been chosen as the focal points of our docking investigations, seeking to unravel their potential as therapeutic targets for targeted cancer therapy. The docking was performed to bind the protein and ligand in the standard precision (SP) . A total of 15 GC-MS compounds were docked into the 4U6Q and 6WX8 proteins; however, only 7 compounds were bound to the target proteins.…”

Section: Resultsmentioning

confidence: 99%

“…The docking was performed to bind the protein and ligand in the standard precision (SP). 50 A total of 15 GC-MS compounds were docked into the 4U6Q and 6WX8 proteins; however, only 7 compounds were bound to the target proteins. Based on the Glide score (kcal/mol) and Glide energy (kcal/mol), the best binding poses were selected, and analysis was carried out using Schrodinger software.…”

Section: Resultsmentioning

confidence: 99%

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Phytochemical Screening, In Silico Molecular Docking, ADME Properties, and In Vitro Antioxidant, Anticancer, and Antidiabetic Activity of Marine Halophyte Suaeda maritima (L.) Dumort

Manojkumar,

Thandeeswaran,

Thangavel

et al. 2024

ACS Omega

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Medicinally valuable components derived from natural resources are highly desirable as prospective alternatives to synthetic drugs to treat fatal diseases, such as cancer and diabetes mellitus. Suaeda maritima (L.) Dumort (Amaranthaceae) (S. maritima) is a halophyte plant that can thrive in saline environments and possesses excellent medicinal properties. Hence, for the present investigation, S. maritima has been chosen, and its phytochemical constituents have been extracted utilizing various solvents, including hexane, acetone, and methanol, and identified by GC-MS, LC-MS, and HPLC analyses. The antioxidant activity of the compounds using DPPH, ABTS, and reducing power assays demonstrated that all three extracts of S. maritima possessed significant radical scavenging activity comparable to standard ascorbic acid with lower IC50 values (69.20–95.58 μg/mL). In addition, the evaluation of antidiabetic activity by α-amylase inhibition and α-glucosidase inhibition methods revealed that the acetone extract of S. maritima (SMAE) displayed equipotent activity of standard acarbose with an IC50 of 32.6 μg/mL. Advantageously, SMAE also exhibited better inhibition activity against the growth of lung cancer cells with an IC50 of 78.19. μg/mL and less toxicity on the noncancerous HUVEC cells with a high IC50 of 300 μg/mL. In addition, the cancer cell death mechanism via the apoptotic pathway induced by SMAE was confirmed by DAPI staining and ROS analysis. The analysis of ADME properties, including absorption, distribution, metabolism, and excretion, witnessed that the physicochemical and druglikeness factors were best catered by stigmasterol, γ-sitosterol, and vitamin E. Further, the key phytochemicals identified from SMAE were docked with CtBP1 and SOX2 bound to importin-α target proteins associated with carcinogenic pathways using Schrodinger software. The results showed that the phytochemicals, scilicet, stigmasterol, γ-sitosterol, octadecadienoic acid, and vitamin E, showed a good binding affinity with Glide scores in the range −2.845–4.018 kcal/mol. Overall, the findings support that the least investigated traditional edible medicinal mangrove-related S. maritima is high in pharmacologically active constituents and might be one of the finest sources of naturally derived molecules for drug development and delivery systems.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Phytochemical Screening, In Silico Molecular Docking, ADME Properties, and In Vitro Antioxidant, Anticancer, and Antidiabetic Activity of Marine Halophyte Suaeda maritima (L.) Dumort

Manojkumar,

Thandeeswaran,

Thangavel

et al. 2024

ACS Omega

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“…The size of simulated box containing SIRPα V1 and V2 was 10 × 10 × 13.5 nm 3 and 10 × 11.5 × 14 nm 3 , respectively. The three parallel simulations of binary and ternary systems were performed by changing the initial motion direction, which was also widely used. ,, The interactions of the inhibitors, CD47 and SIRPα (V1 and V2, respectively), were studied.…”

Section: Methodsmentioning

confidence: 99%

“…The three parallel simulations of binary and ternary systems were performed by changing the initial motion direction, which was also widely used. 46,50,51 The interactions of the inhibitors, CD47 and SIRPα (V1 and V2, respectively), were studied.…”

Section: ■ Introductionmentioning

confidence: 99%

Biomimetic Design of Peptide Inhibitor to Block CD47/SIRPα Interactions

Zheng,

Ji,

et al. 2023

Langmuir

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“…Myofibrillar protein (MP) is a group of salt-soluble structural proteins with biological functions, and it is also an important component of contracting muscle fibers in muscle ( 1 ). However, MP itself does not have odor, but it can interact with flavor compounds through specific molecular bonds to enhance and regulate the overall flavor of meat products, thus affecting the flavor intensity of food ( 2 ). MP can interact with flavor compounds through special molecular bonds, which can affect the flavor intensity of the food ( 3 ).…”

Section: Introductionmentioning

confidence: 99%

Recent advances and challenges in the interaction between myofibrillar proteins and flavor substances

Qian,

Sun,

Bai

et al. 2024

Front. Nutr.

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Myofibrillar proteins are an important component of proteins. Flavor characteristics are the key attributes of food quality. The ability of proteins to bind flavor is one of their most fundamental functional properties. The dynamic balance of release and retention of volatile flavor compounds in protein-containing systems largely affects the sensory quality and consumer acceptability of foods. At present, research on flavor mainly focuses on the formation mechanism of flavor components, while there are few reports on the release and perception of flavor components. This review introduces the composition and structure of myofibrillar proteins, the classification of flavor substances, the physical binding and chemical adsorption of myofibrillar proteins and volatile flavor substances, as well as clarifies the regulation law of flavor substances from the viewpoint of endogenous flavor characteristics and exogenous environment factors, to provide a theoretical reference for the flavor regulation of meat products.

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Probing the mechanism of interaction between capsaicin and myofibrillar proteins through multispectral, molecular docking, and molecular dynamics simulation methods

Cited by 11 publications

References 39 publications

Phytochemical Screening, In Silico Molecular Docking, ADME Properties, and In Vitro Antioxidant, Anticancer, and Antidiabetic Activity of Marine Halophyte Suaeda maritima (L.) Dumort

Phytochemical Screening, In Silico Molecular Docking, ADME Properties, and In Vitro Antioxidant, Anticancer, and Antidiabetic Activity of Marine Halophyte Suaeda maritima (L.) Dumort

Biomimetic Design of Peptide Inhibitor to Block CD47/SIRPα Interactions

Recent advances and challenges in the interaction between myofibrillar proteins and flavor substances

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