Mcdowelllancaster6891

Protein-protein docking using ZDOCK and Prodigy server predicted the binding pose and affinity (-13.8 kcal mol-1) of the spike glycoprotein towards the human ACE2 enzyme and also showed significant structural variations in the ACE2 recognition site upon the binding of phyllaemblicin C compound at their binding interface. The phyllaemblicin and cinnamtannin class of phytochemicals can be potential inhibitors of both the spike and Mpro proteins of SARS-CoV-2; furthermore, its pharmacology and clinical optimization would lead towards novel COVID-19 small-molecule therapy.The aim of this study was to discover potent angiotensin-converting enzyme (ACE) inhibitory (ACEI) peptides from Pinctada fucata (P. fucata) for treating hypertension and to characterize them using in silico analysis. The P. fucata proteins were hydrolyzed by Alcalase®, a serine endopeptidase with broad selectivity, at various times (0, 2, 4, 6, 8, 10 h). The degree of hydrolysis (DH) and ACEI activity of the different hydrolysates were measured. Considering the molecular weight and ACEI activity, the 10 h hydrolysate was purified by a series of traditional separation methods, including ultrafiltration, gel G-25 chromatography, and reversed-phase high-performance liquid chromatography (RP-HPLC), with ACEI activity as a guide. The results showed two fractions, C17 and C18, eluted by means of semi-preparative RP-HPLC, and showed the highest ACEI activities of 80.33 ± 2.70% and 81.66 ± 0.29%, respectively, at 1 mg mL-1. The two fractions were then identified using liquid chromatography-electrospray ionization-taolecular docking results showed that hydrophobic amino acids (HAAs) within peptides formed vital interactions including hydrogen bonds, electrostatic forces, van der Waals forces and Pi-Pi interactions with ACE residues, which stabilized the enzyme-peptide complex. Furthermore, the docking results accorded with the inhibition kinetic mode. Our study demonstrated that FRVW and LPYY isolated from P. fucata have potential applications as antihypertensive agents.The effects of different extraction methods on the structure-functionality and emulsification behaviour of pea and faba bean protein isolates, and concentrates were studied at pH 7 and 2, and a regression model was developed to predict emulsion characteristics based on protein properties. The concentrates produced by air classification had lower protein content but higher solubility in water compared to the isolates produced by isoelectric precipitation. The protein secondary structure did not show a consistent difference; however, much higher intrinsic fluorescence was observed for the soluble compared to the insoluble fractions. Interfacial tension of all faba proteins was lower than pea, while there was no significant difference between the concentrates and isolates. The higher protein content of the isolates was found to improve their water holding capacity. Canola oil (40 wt%)-in-water coarse emulsions, prepared with 2 wt% proteins and 0.25 wt% xanthan gum showed smaller particle size at pH 7 than pH 2, while the zeta potential, viscosity and gel strength were higher at pH 7. Emulsions stabilized with concentrates were better or comparable to the isolates in terms of particle size, zeta potential, and microstructure. The regression model predicted that an increase in solubility, intrinsic fluorescence, water and oil holding capacities are more favourable to decrease emulsion particle size, while an increase in solubility, intrinsic fluorescence would lead to higher emulsion destabilization. A decrease in interfacial tension was more favourable to lower destabilization. Emulsion viscosity was more dependent on water holding capacity compared to any other factor. Such models could be extremely beneficial for the food industry to modulate processing for the development of desired pulse protein ingredients.Amylose is a linear polymer chain of α-d-glucose units connected through α(1 → 4) glycosidic bonds. Experimental studies show that in non-polar solvents, single amylose chains form helical structures containing precise H-bond patterns. However, both experimental and computational studies indicate that these perfectly H-bonded helices are not stable in pure water. Nevertheless, amylose chains are observed to form helix-like structures in molecular dynamics (MD) simulations that exhibit imperfect H-bond patterns. In this paper, we study the structure of amylose chains in water using MD simulations to identify and characterize these "imperfect" helical structures. To this end we devise geometry-based criteria to define imperfect helical structures in amylose chains. Using this approach, the propensity of amylose chains to form these structures is quantified as a function of chain length and solvent temperature. This analysis also uncovers both short and long time helix-breaking mechanisms such as band-flips and kinks in the chain. This geometric approach to defining imperfect helices thus allows us to give new insight into the secondary structure of single amylose chains in spite of imperfect H-bond patterns.The enzymatic production of prebiotic xylooligosaccharides (XOS) has become an attractive way to valorise lignocellulosic biomass. However, despite numerous xylanases reported for potential use in the production of XOS, most of the family GH10 also produce xylose. This monosaccharide can negatively affect the selectivity to stimulate the growth of intestinal microorganisms beneficial to human health. In this work, thermostable alkali-tolerant xylanase (BhXyn10A) from Bacillus halodurans S7 has been used to produce XOS under conventional convective heat transfer and microwave radiation. The microwave-assisted reaction markedly decreases the xylose content in the hydrolysates and significantly increases the yield of XOS, compared to conventional heating. Molecular dynamics simulations of BhXyn10A have shown increased fluctuations of the amino acids of the aglycone subsites suggesting that these subsites can determine the production of xylose. Thus, microwave heating could affect the amino acid fluctuations in the aglycone subsites reducing the xylose formation. These findings open up new avenues in enzyme technology for the production of XOS.Two-dimensional (2D) semiconductor materials have attracted considerable attention in the field of photocatalysis due to the high interfacial charge separation efficiency and abundant surface active sites. Herein, we have fabricated 2D/2D sheets of Ni2P/CdS heterostructure for photocatalytic H2 evolution. The microscopic and photocatalytic activity results suggested that Ni2P nanosheets were coupled with snowflake CdS. The optimal hydrogen production rate reached 58.33 mmol h-1 g-1 (QE = 34.38%, λ = 420 nm) over 5 wt% Ni2P, which is equivalent to that of 1 wt% Pt/CdS. Compared with pure CdS, Ni2P/CdS presented lower fluorescence intensity and stronger photocurrent density, which demonstrated that the 2D/2D Ni2P/CdS heterojunction photocatalyst significantly improved the separation efficiency of photogenerated electrons and holes. The excellent performance of Ni2P/CdS clearly indicated that Ni2P was an excellent cocatalyst and could provide abundant active sites for hydrogen evolution.Density Functional Theory (DFT) has been used to investigate the alkyne-to-vinylidene isomerisation reaction mediated by [Rh(PXNXP)]+ complexes (X = CH2 2,6-bis(di-tert-butylphosphinomethyl)pyridine (PNP) and X = O 2,6-bis(di-tert-butylphosphinito)pyridine (PONOP)) for terminal alkynes HC[triple bond, length as m-dash]CR, where R = t Bu and Ar' (3,5- t Bu2C6H3). Calculations suggest the reaction mechanism proceeds via the slippage of π-bound alkyne at the Rh centre into a Rh-alkyne σC-H complex followed by an indirect 1,2-H shift to give the Rh-vinylidene species. NBO (Natural Bond Orbital) analysis of the transition states corresponding to the latter indirect 1,2-H shift step indicates that the migrating hydrogen atom exhibits protic character and hence, the basicity of the H-accepting centre (Cβ) is controlled by the substituents at that same atom and can tune the 1,2-H shift transition state. QTAIM (Quantum Theory of Atoms in Molecule) and NBO analyses of the Rh-vinylidene complexes indicate that these species exhibit a Rh ← C dative bond as well as π-back bonding from the Rh centre into the empty p z orbital of the carbene centre (Cα), showing the Rh-vinylidene complexes are Fischer type carbenes. Analysis of the alkyne and vinylidene complex HOMOs show that the equilibrium between the isomers can be tuned by the P-Rh-P bite angle of the [Rh(pincer)]+ fragment. Dictated by the nature of the pincer backbone, wider bite angles shift the equilibrium toward the formation of the Rh-vinylidene isomer (e.g., X = CH2 and R = Ar'), while tighter bite angles shift the equilibrium more to the formation of the Rh-alkyne isomer (e.g., X = O and R = Ar').Dolichandrone spathacea iridoids are promising anti-diabetic inhibitors towards α-glucosidase protein (PDB-3W37) and oligo-1,6-glucosidase protein (PDB-3AJ7). Five catalpol iridoids (1, 2, 10, 13, 14) were isolated from mangrove plant D. spathacea, and their derivatives (3, 4, 5, 6, 7, 8, 9, 11, 12, 15) were obtained from reduction, acetylation, O-alkylation, acetonisation, or hydrolysation starting from naturally isolated compounds. They were identified by spectral methods such as IR, MS, and 1D and 2D NMR. Their glucosidase-related (3W37 and 3AJ7) inhibitability and physiological compatibility were predicted by molecular docking simulation and prescreened based on Lipinski's rule of five. Experimental α-glucosidase inhibition of 1-15 was evaluated using enzyme assays. Compounds 3, 4, 5, 6, and 9 are new iridoid derivatives, introduced to the literature for the first time, while all fifteen compounds 1-15 are studied for molecular docking for the first time. Regarding protein 3W37, the five strongest predicted inhibitors assemble in the order 2 > 10 > 1 > 9 > 14. In respect to 3AJ7, the corresponding order is 14 > 2 > 10 > 5 > 1 = 9. Lipinski's criteria suggest 10 as the candidate with the most potential for oral administration. The in vitro bioassay revealed that compound 10 is the most effective inhibitor with a respective IC50 value of 0.05 μM, in the order 10 > 2 > 14 > 13 > 1. The computational and experimental results show good consistency. The study opens an alternative approach for diabetes treatment based on inhibitability of natural and semi-synthesised catalpol iridoid derivatives towards carbohydrate-hydrolases.Poria cocos is a traditional Chinese medicine (TCM) that can clear dampness, promote diuresis, and strengthen the spleen and stomach. Poria cocos has been detected in many TCM compounds that are used for COVID-19 intervention. However, the active ingredients and mechanisms associated with the effect of Poria cocos on COVID-19 remain unclear. Etomoxir CPT inhibitor In this paper, the active ingredients of Poria cocos, along with their potential targets related to COVID-19, were screened using TCMSP, GeneCards, and other databases, by means of network pharmacology. We then investigated the active components, potential targets, and interactions, that are associated with COVID-19 intervention. The primary protease of COVID-19, Mpro, is currently a key target in the design of potential inhibitors. Molecular docking techniques and molecular dynamics simulations demonstrated that the active components of Poria cocos could bind stably to the active site of Mpro with high levels of binding activity. Pachymic acid is based on a triterpene structure and was identified as the main component of Poria cocos; its triterpene active component has low binding energy with Mpro.