Exploring the binding interactions of structurally diverse dichalcogenoimidodiphosphinate ligands with α-amylase: Spectroscopic approach coupled with molecular docking

regulation of α-amylase activity is now becoming a promising management option for type 2 diabetes. The present study investigated the binding interactions of three structurally diverse dichalcogenoimidodiphosphinate ligands with α-amylase to ascertain the affinity of the ligands for α-amylase using spectroscopic and molecular docking methods. The ligands were characterized using 1H and 31P NMR spectroscopy and CHN analysis. Diselenoimidodiphosphinate ligand (DY300), dithioimidodiphosphinate ligand (DY301), and thioselenoimidodiphosphinate ligand (DY302) quenched the intrinsic fluorescence intensity of α-amylase via a static quenching mechanism with bimolecular quenching constant (Kq) values in the order of x1011 M-1s-1, indicating formation of enzyme-ligand complexes. A binding stoichiometry of n≈1 was observed for α-amylase, with high binding constants (Ka). α-Amylase inhibition was as follow: Acarbose > DY301>DY300>DY302. Values of thermodynamic parameters obtained at temperatures investigated (298, 304 and 310 K) revealed spontaneous complex formation (ΔG<0) between the ligands and α-amylase; the main driving forces were hydrophobic interactions (with DY300, DY301, except DY302). UV–visible spectroscopy and F¨orster resonance energy transfer (FRET) affirmed change in enzyme conformation and binding occurrence. Molecular docking revealed ligands interaction with α-amylase via some key catalytic site amino acid residues (Asp197, Glu233 and Asp300). DY301 perhaps showed highest α-amylase inhibition (IC50, 268.11 ± 0.74 μM) due to its moderately high affinity and composition of two sulphide bonds unlike the others. This study might provide theoretical basis for development of novel α-amylase inhibitors from dichalcogenoimidodiphosphinate ligands for management of postprandial hyperglycemia

Disinfection of water with new chitosan-modified hybrid clay composite adsorbent

Hybrid clay composites were prepared from Kaolinite clay and Carica papaya seeds via modification with chitosan, Alum, NaOH, and ZnCl2 in different ratios, using solvothermal and surface modification techniques. Several composite adsorbents were prepared, and the most efficient of them for the removal of gram negative enteric bacteria was the hybrid clay composite that was surface-modified with chitosan, Ch-nHYCA1:5 (Chitosan: nHYCA = 1:5). This composite adsorbent had a maximum adsorption removal value of 4.07 × 106 cfu/mL for V. cholerae after 120 min, 1.95 × 106 cfu/mL for E. coli after ∼180 min and 3.25 × 106 cfu/mL for S. typhi after 270 min. The Brouers-Sotolongo model was found to better predict the maximum adsorption capacity (qmax) of Ch-nHYCA1:5 composite adsorbent for the removal of E. coli with a qmax of 103.07 mg/g (7.93 × 107 cfu/mL) and V. cholerae with a qmax of 154.18 mg/g (1.19 × 108 cfu/mL) while the Sips model best described S. typhi adsorption by Ch-nHYCA1:5 composite with an estimated qmax of 83.65 mg/g (6.43 × 107 cfu/mL). These efficiencies do far exceed the alert/action levels of ca. 500 cfu/mL in drinking water for these bacteria. The simplicity of the composite preparation process and the availability of raw materials used for its preparation underscore the potential of this low-cost chitosan-modified composite adsorbent (Ch-nHYCA1:5) for water treatment

a-Amylase inhibition, anti-glycation property and characterization of the binding interaction of citric acid with a-amylase using multiple spectroscopic, kinetics and molecular docking approaches

The quest to suppress complications associated with diabetes mellitus is ever increasing, while food additives and preservatives are currently being considered to play additional roles besides their uses in food enhancement and preservation. In the present study, the protective prowess of a common food preservative (citric acid, CA) against advanced glycation end-products (AGEs) formation and its binding interaction mechanism with a-amylase (AMY), an enzyme linked with hyperglycemia management, were examined. Enzyme inhibition kinetics, intrinsic fluorescence, synchronous and 3D fluorescence spectroscopies, ultraviolet–visible (UV–Vis) absorption spectroscopy, Fourier transform-infrared (FT-IR) spectroscopy, thermodynamics, and molecular docking analyses were employed. Results obtained showed that citric acid decreased a-amylase activity via mixed inhibition (IC50 = 5.01 ± 0.87 mM, Kic = 2.42 mM, Kiu = 160.34 mM) and suppressed AGEs formation (IC50 = 0.795 ± 0.001 mM). The intrinsic fluorescence of free a-amylase was quenched via static mechanism with high bimolecular quenching constant (Kq) and binding constant (Ka) values. Analysis of thermodynamic properties revealed that AMY-CA complex was spontaneously formed (DG DH), with involvement of electrostatic forces. UV–Vis, FT-IR and 3D fluorescence spectroscopies affirmed alterations in aamylase native conformation due to CA binding interaction. CA interacted with His-101, Asp-197, His- 299, and Glu-233 within AMY active site. Our findings indicated that CA could impair formation of AGEs and interact with a-amylase to slow down starch hydrolysis; vital properties in management of type 2 diabetes complications

Hybrid materials from agro-waste and nanoparticles: implications on the kinetics of the adsorption of inorganic pollutants

<div><p>This study is a first-hand report of the immobilization of <i>Nauclea diderrichii</i> seed waste biomass (ND) (an agro-waste) with eco-friendly mesoporous silica (MS) and graphene oxide–MS (GO+MS ) nanoparticles, producing two new hybrid materials namely: MND adsorbent for agro-waste modified with MS and GND adsorbent for agro-waste modified with GO+MS nanoparticles showed improved surface area, pore size and pore volume over those of the agro-waste. The abstractive potential of the new hybrid materials was explored for uptake of Cr(III) and Pb(II) ions. Analysis of experimental data from these new hybrid materials showed increased initial sorption rate of Cr(III) and Pb(II) ions uptake. The amounts of Cr(III) and Pb(II) ions adsorbed by MND and GND adsorbents were greater than those of ND. Modification of <i>N. diderrichii</i> seed waste significantly improved its rate of adsorption and diffusion coefficient for Cr(III) and Pb(II) more than its adsorption capacity. The rate of adsorption of the heavy metal ions was higher with GO+MS nanoparticles than for other adsorbents. Kinetic data were found to fit well the pseudo-second-order and the diffusion–chemisorption kinetic models suggesting that the adsorption of Cr(III) and Pb(II) onto these adsorbents is mainly through chemisorption mechanism. Analysis of kinetic data with the homogeneous particle diffusion kinetic model suggests that particle diffusion (diffusion of ions through the adsorbent) is the rate-limiting step for the adsorption process.</p></div

Surface Separation Equilibria and Dynamics of Cationic Dye Loaded Onto Citric Acid and Sodium Hydroxide Treated Eggshells

This research enthusiastically highlights the bio-adsorption of methylene blue (MB) by local, poultry, NaOH and citric acid modified ubiquitous eggshell (LES, NLES, CLES, PES, NPES and CPES) adsorbents. The microstructures of these adsorbents indicated that they had some surface functional moieties that were responsible for the adsorption of MB. The Langmuir isotherm and PSO model best fit the experiment data. The largest Langmuir monolayer adsorption capacity qmax, was 242.47mg/g, with the largest MB initial concentration of 400mg/L. This was a clear indication and a confirmation that MB adsorption by the powdered eggshells was chemisorptive. Moreover, the values of F $F$, the thickness of the boundary layer/film were \u3e0, showing that the rate limiting step for the adsorption process was controlled by more than one diffusion mechanism. The values of ΔG° for the adsorption of MB by the adsorbents indicated that the adsorption reactions were all non-feasible and non-spontaneous. The values for ΔS° (J/K/mol) for LES, NLES and CPES for the uptake of MB showed decrease in the chaos or degree of randomness of the adsorption reactions, and the reverse was the case for PES, NPES and CLES for the uptake of MB, which showed increase in the chaos or degree of randomness of the adsorption. The adsorption of MB by LES, NLES and CPES gave ΔH°(kJ/mol) values which were indicative of endothermic nature of the adsorption systems, and the reverse was the case for the uptake of MB by PES, NPES and CLES, which was indicative of the exothermic nature of the adsorption systems

Photocatalytic remediation of methylene blue using hydrothermally synthesized H-Titania and Na-Titania nanotubes

Although nanotube is among the most effective morphology of Titania due to its unilateral pathway for photo-generated charge transfer and mechanical stability, its performance is still hampered by high recombination. In the present study, to further improve the photocatalytic degradation performance of Titania, univalent elements of H and Na were respectively ion-exchanged into the Titania nanotubes (TNTs). The photocatalyst was characterized using XRD, TEM, ICP-AES, and FTIR. The modified samples displayed enhanced photocatalytic degradation performance over Degussa TiO2 under UV-A light illumination of MB. The rate constants of NaTNT and HTNT were 16 and 13 times that of Degussa TiO2. Specifically, the Na-TNTs showed better photocatalytic degradation activity than H-TNTs with a rate constant of 0.12 min−1 while the latter showed 0.09 min−1. The optimum adsorption and photocatalytic performance of NaTNT were determined at pH 6 achieving about 99% MB removal within 10 min of irradiation. The ion exchange NaTNT displayed excellent reusability after the fifth cycle of the photocatalytic tests and superoxide radicals were experimentally determined to be the main reactive oxygen species involved in the photocatalytic degradation of MB