The present study involves the integrated network pharmacology and phytoinformatics-based investigation of phytocompounds from Ocimum tenuiflorum against diabetes mellitus-linked Alzheimer’s disease. It aims to investigate the mechanism of the Ocimum tenuiflorum phytocompounds in the amelioration of diabetes mellitus-linked Alzheimer’s disease through network pharmacology, druglikeness and pharmacokinetics, molecular docking simulations, GO analysis, molecular dynamics simulations, and binding free energy analyses. A total of 14 predicted genes of the 26 orally bioactive compounds were identified. Among these 14 genes, GAPDH and AKT1 were the most significant. The network analysis revealed the AGE-RAGE signaling pathway to be a prominent pathway linked to GAPDH with 50.53% probability. Upon the molecular docking simulation with GAPDH, isoeugenol was found to possess the most significant binding affinity (−6.0 kcal/mol). The molecular dynamics simulation and binding free energy calculation results also predicted that isoeugenol forms a stable protein–ligand complex with GAPDH, where the phytocompound is predicted to chiefly use van der Waal’s binding energy (−159.277 kj/mol). On the basis of these results, it can be concluded that isoeugenol from Ocimum tenuiflorum could be taken for further in vitro and in vivo analysis, targeting GAPDH inhibition for the amelioration of diabetes mellitus-linked Alzheimer’s disease.
28 February 2022 in Air Quality, Atmosphere & Health
Exposure to air pollution in general and Particulate Matter (PM) and its constituents, in particular, can be extremely harmful to human health. Given the importance of PM and its constituents concerning human health, this study aimed to evaluate the levels of PM2.5 and some HMs in the atmosphere of Makkah City, Saudi Arabia, and assess the health risks associated with exposure to HMs. The 24-h mean concentration of PM2.5 in Makkah city was 38.0±13.5 μg/m3 which exceeded the WHO air quality guidelines and national ambient air quality standard of Saudi Arabia. The average concentrations of HMs were Mn (54.3±13.3 ng/m3)>Pb (40.3±9.2 ng/m3)>As (27.8±4.1 ng/m3)>Ni (20.5±12.9 ng/m3)> Cr (18.2±6.2 ng/m3)>Cd (13.0±3.1 ng/m3). The non-carcinogenic risks (non-CRs) and carcinogenic risks (CRs) associated with exposure to measured HMs were analyzed using hazard quotient (HQ) and incremental lifetime cancer risk (ILCR), respectively. Arsenic was found to be the major contributor to health risk and oral ingestion was found to be the most detrimental pathway of exposure to HMs. For future research, it is recommended to evaluate the HMs and their health risks in various environmental media in different Saudi cities.