Evaluation of transport mechanism of ascorbic acid through cyclic peptide-based nanotubes: A molecular dynamics study

Joozdani, Farzane Abasi; Taghdir, Majid

doi:10.1016/j.molliq.2021.118136

Cited by 4 publications

(3 citation statements)

References 79 publications

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“…Ltp. plantarum has been reported as a powerful facultative heterofermenter of food substrates [ 43 ]. However, the increased ∆E levels (VOP 3 and VOP 4) in fermented smoothies might be attributed to the auto-oxidation of the polyphenolic components [ 44 ].…”

Section: Resultsmentioning

confidence: 99%

Influence of Fermentation on Functional Properties and Bioactivities of Different Cowpea Leaf Smoothies during In Vitro Digestion

Moloto¹,

Akinola²,

Seke³

et al. 2023

Foods

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This study investigated the effects of Lactiplantibacillus plantarum 75 (LAB 75) fermentation at 37 °C for 48 h on the pH, total soluble solids (TSS), colour, total titratable acidity (TTA), carotenoids, and bioactivities of cowpea leaf smoothies from three cultivars (VOP 1, VOP 3, and VOP 4). Fermentation reduced the pH from 6.57 to 5.05 after 48 h. The TTA increased with the fermentation period, whilst the TSS reduced. Fermentation of the smoothies resulted in the least colour changes (∆E) in VOP 1 after 48 h. Fermentation of cowpea smoothies (VOP 1, VOP 3, and VOP 4) improved the antioxidant capacity (FRAP, DPPH, and ABTS), which was attributed to the increase in total phenolic compounds and carotenoid constituents in all of the fermented cowpea smoothies. VOP 1 was further selected for analysis due to its high phenolic content and antioxidant activity. The VOP 1 smoothie fermented for 24 h showed the lowest reduction in TPC (11%) and had the highest antioxidant (FRAP, DPPH, and ABTS) activity. Ltp. plantarum 75 was viable and survived the harsh conditions of the gastrointestinal tract, and, hence, could be used as a probiotic. VOP 1 intestinal digesta showed significantly higher glucose uptake relative to the undigested and the gastric digesta, while the gastric phase had higher levels of α-amylase and α-glucosidase compared to the undigested samples.

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Section: Resultsmentioning

confidence: 99%

Influence of Fermentation on Functional Properties and Bioactivities of Different Cowpea Leaf Smoothies during In Vitro Digestion

Moloto¹,

Akinola²,

Seke³

et al. 2023

Foods

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“…The transportation of cations such as K + , − Na + , − Ca 2+ , and NH 4 + in CPNTs composed of varying peptides and configurations has been investigated using molecular dynamics simulations. Moreover, the movement of molecules including O 2 , CO 2 , NH 3 , , methane, methanol, , ethanol, , glucose, chloroform, ascorbic acid, lactic acid, and drugs like 5-fluorouracil , through CPNTs has been reported in the later years. Notably, many of these transport studies involved CPNTs embedded within lipid bilayers, predominantly within POPE bilayers.…”

Section: Introductionmentioning

confidence: 99%

Exploring Cyclic Peptide Nanotube Stability Across Diverse Lipid Bilayers and Unveiling Water Transport Dynamics

Moral,

Paul

2023

Langmuir

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Cyclic Peptide Nanotubes (CPNTs) have emerged as compelling candidates for various applications, particularly as nanochannels within lipid bilayers. In this study, the stability of two CPNTs, namely 8 × [(Cys-Gly-Met-Gly)2] and 8 × [(Gly-Leu)4], are comprehensively investigated across different lipid bilayers, including 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), a mixed model membrane (POPE/POPG), and a realistic yeast model membrane. The results demonstrate that both CPNTs maintain their tubular structures in all lipid bilayers, with [(Cys-Gly-Met-Gly)2] showing increased stability over an extended period in these lipid membranes. The insertion of CPNTs shows negligible impact on lipid bilayer properties, including area per lipid, volume per lipid, and bilayer thickness. The study demonstrates that the CPNT preserves its two-line water movement pattern within all the lipid membranes, reaffirming their potential as water channels. The MSD curves further reveal that the dynamics of water molecules inside the nanotube are similar for all the bilayer systems with minor differences that arise due to different lipid environments.

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“…By self‐assembling CPs into extended hollow tubular structures through backbone–backbone hydrogen bonds, open‐ended nanotubular structures with flat ring‐shaped CP subunits are created in which the C═O and N─H hydrogen bond donors and acceptors are aligned with tube length, [ 6 ] and side chains of the peptide rings are oriented outward of the nanotube (see Scheme 1). [ 6–8 ] So, The cyclic peptide nanotubes (CPNTs) have established significant potential as biomaterials [ 9 ] and are used in drug delivery. [ 10 ] Advantages of using the CPs and nanotubes made of CPs as drug carriers include the ability to control the diameter of the cyclic peptide and nanotube by changing the number of amino acid residues and also modifying the properties of the external surface of the nanotube in each ring by changing the amino acid surface chains.…”

Section: Introductionmentioning

confidence: 99%

Investigation of inclusion complex of metformin into selective cyclic peptides as novel drug delivery system: Structure, electronic properties, AIM, and NBO study via DFT

Fakhari

Nouri

Jamzad

et al. 2020

J Chinese Chemical Soc

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In this study, the density functional theory computational method is used to investigate the encapsulation process of metformin into three types of the cyclic peptides composed of eight serine (CP1), eight glycine (CP2), and four serine‐glycine (CP3) cyclic peptides as a new model in the process of drug delivery in the gas phase. The obtained results using the B3LYP/6‐31++G (d,p) method indicate that the complexes formed are energetically favored. Furthermore, results reveal that the drug encapsulation process is typically chemisorption. The natural bonding orbital analysis shows that the intermolecular interaction of the C2 complex (metformin/CP2) is stronger than the C1 (Metformin/CP1) and C3 (Metformin/CP3) complexes due to greater total charge transfer energy, and the C1 complex is found to be the most favored complex. The theory of atoms in molecule (AIM) method is used to analyze the nature of interactions in different molecular systems. The results show the investigated cyclic peptides as effective carriers of metformin in the nanomedicine field.

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Evaluation of transport mechanism of ascorbic acid through cyclic peptide-based nanotubes: A molecular dynamics study

Cited by 4 publications

References 79 publications

Influence of Fermentation on Functional Properties and Bioactivities of Different Cowpea Leaf Smoothies during In Vitro Digestion

Influence of Fermentation on Functional Properties and Bioactivities of Different Cowpea Leaf Smoothies during In Vitro Digestion

Exploring Cyclic Peptide Nanotube Stability Across Diverse Lipid Bilayers and Unveiling Water Transport Dynamics

Investigation of inclusion complex of metformin into selective cyclic peptides as novel drug delivery system: Structure, electronic properties, AIM, and NBO study via DFT

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