Phytochemicals are now increasingly exploited as remedial agents for the management of diabetes due to side effects attributable to commercial antidiabetic agents. This study investigated the structural and molecular mechanisms by which betulinic acid exhibits its antidiabetic effect via in vitro and computational techniques. In vitro antidiabetic potential was analysed via on α-amylase, α-glucosidase, pancreatic lipase and α-chymotrypsin inhibitory assays. Its structural and molecular inhibitory mechanisms were investigated using Density Functional Theory (DFT) analysis, molecular docking and molecular dynamics (MD) simulation. Betulinic acid significantly (p < 0.05) inhibited α-amylase, α-glucosidase, pancreatic lipase and α-chymotrypsin enzymes with IC50 of 70.02 μg/mL, 0.27 μg/mL, 1.70 μg/mL and 8.44 μg/mL, respectively. According to DFT studies, betulinic acid possesses similar reaction in gaseous phase and water due to close values observed for highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) and the chemical descriptors. The dipole moment indicates that betulinic acid has high polarity. Molecular electrostatic potential surface revealed the electrophilic and nucleophilic attack-prone atoms of the molecule. Molecular dynamic studies revealed a stable complex between betulinic acid and α-amylase, α-glucosidase, pancreatic lipase and α-chymotrypsin. The study elucidated the potent antidiabetic properties of betulinic acid by revealing its conformational inhibitory mode of action on enzymes involved in the onset of diabetes.
Dyes present acute problems to the environment as they are considered toxic and carcinogenic. Numerous industries such as paper and pulp, textiles, plastics, leather cosmetics and food industries use dyes. Dyes usually have complex aromatic molecular structures which make them more stable and difficult to biodegrade. Therefore, it is necessary to explore rapid and effective methods for removing dyes from the environment. [Pb4(Ben)2(H2O)] polymeric compound was synthesized by reflux reaction of benzoic acid and lead acetate trihyrate. [Pb4(Ben)2(H2O)] polymeric compound was characterized by elemental analysis, melting point determination, thermogravimetric analysis, FT-IR spectrometer, UVVisible spectroscopy and X-ray crystallography analysis. Result of characterization clearly revealed the coordination of lead (II) to the benzoic acid. Activated [Pb4(Ben)2(H2O)] polymeric compound was used to adsorb methyl red. The experimental condition revealed that 118.89 mg of the methyl red dye was adsorbed per gram of the Pb4(Ben)2(H2O)] polymeric compound at pH 2.0, 20 ppm dye concentration and 90 mins of contact time. Kinetics and isotherm studies suggested both physio-sorption and chemo-sorption as factor controlling the adsorption process. The FT-IR spectroscopy study and Powder X-ray diffraction of Pb4(Ben)2(H2O)] polymeric compound before and after the adsorption of methyl red dye both clearly confirmed adsorption. Pb4(Ben)2(H2O)] polymeric compound showed high regeneration capacity. AAS analysis of the aqueous solution of methyl red dye after adsorption reflected that the lead ion present was below the WHO lead intake recommendation. Quantum mechanics calculation reflects that the adsorption of the compound unto methyl red dye surface proceed on the basis of donor-acceptor reactions. Monte Carlo simulation and molecular dynamics showed that the mechanism of adsorption of methyl red on MSMP [Pb4(Ben)2(H2O)] surface is through the covalent, π- π, electrostatic and van der Waals interactions. Therefore, Pb4(Ben)2(H2O)] polymeric compound is a potential adsorbent for methyl red dye.
The car paint system consisted of four different layers; namely cathodic electrodeposition (CED), primer, the basecoat, and clear coat. Each of these layers may offer valuable information in an analysis of car paint. However, the recovery of a small amount of car paint from a crime scene may not consist of all four layers. Thus, this study is conducted to evaluate the evidence value of car primer in the presence of basecoat and absence of clear coat. In this study, 80 car paint samples, consisting of eight different red basecoats and ten types of primers were analyzed using Py-GCMS to evaluate the contribution of the primer layer in the analysis of car paint sample. The chromatographic dataset obtained was subjected to chemometric techniques namely principal component analysis (PCA) and cluster analysis (CA). 22 principal components were rendered from PCA with a total variance of 81.23%. CA’s three clusters are cluster 1 and 3 which was based on the shades of red basecoat while cluster 2 was based on the type of primer. This observation showed that the car primer might have a significant contribution to the analysis of car paint using Py-GC-MS.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
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Abstract Four azomethine compounds ( L 1 –L 4 ) derived from the reaction of p ‐hydroxybenzaldehyde and various primary amines are reported herein. Various analytical and spectroscopic techniques were employed to characterize the synthesized compounds. The antidiabetic properties of L 1 –L 4 were evaluated by exploring α‐amylase and α‐glucosidase assays, where L 2 and L 3 displayed good antidiabetic properties with an IC 50 values of 0.06 and 0.03 mg/ml for the α‐amylase assay, respectively, better than the acarbose (standard drug) with IC 50 value of 0.08 mg/ml. With the exception of L4, the antioxidant activity of L 1 –L 4 showed good nitric oxide radical scavenging capacity and their significant DPPH free radical scavenging ability. The antibacterial activities of the compounds are dose‐dependent, and compounds L 1 and L 2 showed notable activities. Computational studies of L 1 –L 4 using density functional theory and the molecular docking methods indicated that L 2 had an energy gap of 7.10 eV, making it the least reactive, while L 3 had an energy gap of 6.52 eV, making it the most chemically reactive.
The gas-phase elimination reaction of O-isopropyl S-methyl dithiocarbonate was studied using density functional theory with a hybrid B3LYP correlation with large 6-31G*, 6-311+G** basis sets.Calculated values of the activation and thermodynamics parameters for the thermal breakdown were estimated at 623.0K at interval of 25K.The entropy change was ∆S = (-29.842)and (-28.48)J/mol/K; free energy change ∆G = 181.491and 131.164kJ/mol and enthalpy change ∆Hreaction = 162.808and 113.720kJ/mol; activation energy Ea = 167.988and 118.897kJ/mol;Arrhenius factor A = 3.56x10 11 and 4.20x10 11 and rate constant k = 1.4 x 10 -2 and 2.9 x 10 -3 , 4.45x10 -1 S -1 compared well with the experimental results at 623K ∆S(-29.842J/mol/K)∆G= (181.491kJ/mol), ∆H = (162.808kJ/mol), Ea = (167.988kJ/mol) , A = (3.56x10 11) rate constant k = (1.4x 10 -2 ).The results showed the influence of electron donating group on the kinetics and thermodynamics parameters of xanthates.It affirms concertedness of the elimination mechanism via a two-step reaction.The first being the liberation of ethylene an intermediate (methyl dithiocarbonate) through a 6-membered transition state (TS).The second step involves decomposing the intermediate through 4-membered cyclic TS to produce carbonylsulphide and thiol which involves a C-H and C-O bond breaking and S-H bond formation.Intrinsic reaction coordinate (IRC) calculation was done on each of the TS structures to verify that they each connect to their respective minima.Wilberg bond index was employed to monitor the reaction progress and it shows that the TS possess 'an early' character closer to the reactant than the products.
In recent years, metal-based compounds have been explored as potential remedies for major health issues such as diabetes, bacterial infections, and oxidative stress, which impact the general well-being of humans globally. Diabetes, bacterial infections, and oxidative stress are major health concerns affecting millions worldwide. Researchers have been exploring the use of metal-based compounds as potential treatments for these conditions. In our quest towards identifying biologically viable metal-based compounds, three novel Cu(II) complexes were synthesized from halogen-substituted ON donor Schiff base ligands. These ligands were obtained by condensing 2-hydroxybenzldehyde with three different halogen-substituted anilines. The ligands and their complexes were characterized using various spectroscopic techniques such as 1H and 13C nuclear magnetic resonance, Fourier Transform-Infrared, Ultraviolet-visible spectra, elemental analysis, mass spectrometry, and single-crystal X-ray spectroscopy to elucidate their structures. The compounds were screened for antidiabetic (α-glucose and α-amylase enzymes inhibition assay), antioxidant (2,2-diphenyl-1-picrylhydrazyl(DPPH), ferric reducing antioxidant potential (FRAP) assay, and nitric oxide(NO) radical scavenging), and antimicrobial activities. The pharmacological activity revealed that the efficacy of the ligands was enhanced upon coordination, and CuL3 is more potent among the complexes, having higher inhibition activity on α-glucosidase (IC50 = 100.1 μM) than the control, whose IC50 is 112.4 μM on the same enzyme. For radical scavenging activity, the results showed that the complexes have higher scavenging activity on DPPH radicals than their ligands and the control. For the FRAP assay, the complexes show higher activity than their ligands. Similarly, NO radical scavenging activity results indicate the ligands have higher activity than their complexes, while the complexes outperformed the control at all concentrations tested. The In vitro antibacterial results on some selected Gram-positive and Gram-negative bacteria revealed the complexes have higher antibacterial activity than their corresponding ligands, with CuL3 taking the lead, showing a MIC value of 4 g/mL on some of the bacteria tested. Also, density functional theory calculations at different levels of DFT and basis sets were used to investigate the optimized geometry, electronic structure (energy of HOMO and LUMO, Mulliken atomic charge, dipole moment, hardness, and softness, electrophilicity, and spectral properties) of the synthesized compounds. Molecular docking studies were carried out to investigate the binding affinity of the receptor proteins to other proteins and to establish the mechanism of action at the active sites.
The structure-property relationship is important in understanding molecular behaviors and their best-fit areas of applications. 3-(4-hydroxyphenyl) prop-2-en-1-one 4-phenyl Schiff base and some of its derivatives were optimized via the density functional theory with Becke three Lee Yang Parr correlation and 6-31G* basis set. The molecular properties calculated were the energies of the frontier molecular orbitals [highest occupied molecular orbital (EHOMO), lowest unoccupied molecular orbital (ELUMO), energy bandgap (Eg), chemical hardness (η), softness (S) and hyperpolarizabilities (β)]. The electronic transitions were calculated with the time-dependent density functional theory methods, the absorption maxima (λabs), vertical transition energies (ΔEge), oscillator strengths (f) and molecular orbital (MO) components with their percentage contributions were obtained. The anti-microbial efficacy of the molecules was tested against Staphylococcus aureus aminopeptidase S (AmpS) active site to predict the binding affinities. ADMEtox parameters of all the molecules were also investigated. Eg values ranged from 3.13 to 3.95 eV, β values ranged from 1.45 to 5.81×10-30 esu, and their binding affinities ranged from -4.57 to -6.12 kcal/mol, all were more than that of standard drug, streptomycin (-4.31 kcal/mol). The number of hydrogen bond donors and hydrogen bond acceptors were ranged from 1 to 2 and 3.75 to 5.25, respectively. Variations observed from the calculated molecular properties are the result of varying substituent groups. The molecules can be used as nonlinear optical (NLO) materials and also showed potential for being effective against Staphylococcus aureus.
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