The electronic transitions occurring in 4-(N,N-dimethylamino)-3-hydroxyflavone (DMAF) and 2-furanyl-3-hydroxychromone (FHC) were investigated using the TDDFT method in aprotic and protic solvents. The solvent effect was incorporated into the calculations via the PCM formalism. The H-bonding between solute and protic solvent was taken into account by considering a molecular complex between these molecules. To examine the effect of the H-bond on the ESIPT reaction, the absorption and emission wavelengths as well as the energies of the different states that intervene during these electronic transitions were calculated in acetonitrile, ethanol and methanol. The calculated positions of the absorption and emission wavelengths in various solvents were in excellent agreement with the experimental spectra, validating our approach. We found that in DMAF, the hydrogen bonding with protic solvents makes the ESIPT reaction energetically unfavourable, which explains the absence of the ESIPT tautomer emission in protic solvents. In contrast, the excited tautomer state of FHC remains energetically favourable in both aprotic and protic solvents. Comparing our calculations with the previously reported time-resolved fluorescence data, the ESIPT reaction of DMAF in aprotic solvents is reversible because the emitting states are energetically close, whereas in FHC, ESIPT is irreversible because the tautomer state is below the corresponding normal state. Therefore, the ESIPT reaction in DMAF is controlled by the relative energies of the excited states (thermodynamic control), while in FHC the ESIPT is controlled probably by the energetic barrier (kinetic control).

Spirulina platensis produced in Nomayos (Cameroon) is used as a dietary supplement. S. platensis is known as a neutraceutical with many beneficial effects on humans like lipid-lowering action. This study aims to investigate the mechanism of hypolipidemic action of aqueous extract of Spirulina platensis (S. platensis) through the toxicological studies. In this study, we included two month old Wistar rats, weighing between 180 and 200 g. Aqueous S. platensis was extracted and prepared using standard methods. The rats received a supplementation of S. platensis at 5000 mg/Kg of body weight as single dose in acute toxicity whereas different doses (250, 500, 1000 mg / kg body weight) were administered in subacute toxicity compared to control. Acute and subacute toxicities were determined according to the guidelines 420 (14 days) and 407 (28 days) of the Organization for Economic Cooperation and Development (OECD) respectively. Biochemical parameters such as urea, creatinine, total and direct bilirubin, lipid profile and transaminases; and histopathological analysis of the liver and kidneys were used to evaluate the toxicity of S. platensis on these Wistar rats. Plasmatic hydroxymethyl glutaryl coenzyme A reductase (HMG CoA reductase) and lecithine cholesterol acyl transferase (LCAT) were performed to explain the lipid-lowering action of S. platensis. Histopathological analysis of the liver and kidneys was performed. Our results show a decrease in total cholesterol for male rats (from 84 to 74 mg/dl) when the dose of S. platensis increased; this reduction of the total cholesterol level in male rats was significant at 500 mg/kg. There was also a significant inhibition of HMG CoA reductase in a dose dependent manner between 25 and 84.5 fold compared to the control in both male and female groups. At the dose of 250 mg/kg bw, the level of LCAT was higher compared with other groups and control, but the difference was not statistically significant. A slight inflammation in the liver and the mesangial hyperplasia of the renal glomeruli was revealed by the histopathological investigation in subacute toxicity. Spirulina platensis from Cameroon appears to have little toxic effects and may demonstrate hypolipidemic activity through the activation of LCAT.

In this study, we screened novel dipeptidyl peptidase IV (DPP4) inhibitors from the ConMedNP library consisting of 3507 molecules. Interestingly, molecular docking, ADMET, and the anti-diabetic activity predictions suggest that three molecules, namely OTH_UD_XX06_1, GB19, and BMC_000104, have a high binding affinity toward DPP4. The molecular dynamics (MD) simulation results suggest that these hit molecules have a stable binding pose and occupy the binding pockets throughout the 200 ns simulation. The presence of intermolecular H-bonding between the ligands and DPP4 was observed throughout the simulation period. Thus, docking and MD results, predicted that the three compounds were the most potent DPP4 inhibitors that could putatively bind to the DPP4 active site via both conventional H-bonding and hydrophobic interactions. These results could aid the discovery of new drugs to treat type 2 diabetes.