In silico assessment of diterpenes as potential inhibitors of SARS-COV-2 main protease.

Aim: We aimed to investigate the potential inhibitory effects of diterpenes on SARS-CoV-2 main protease (Mpro). Materials & methods: We performed a virtual screening of diterpenoids against Mpro using molecular docking, molecular dynamics simulation and absorption, distribution, metabolism and excretion) analysis. Results: Some tested compounds followed Lipinski's rule and showed drug-like properties. Some diterpenoids possessed remarkable binding affinities with SARS-CoV-2 Mpro and drug-like pharmacokinetic properties. Three derivatives exhibited structural deviations lower than 1 Å. Conclusion: The findings of the study suggest that some of the diterpenes could be candidates as potential inhibitors for Mpro of SARS-CoV-2.

In vitro and In silico assessment of antischistosomal activities of ethanolic extract of Cornulacamonacantha.

Schistosomiasis is the second most prevailing parasitic disease worldwide. Although praziquantel is considered an effective drug in the treatment against schistosomiasis to some extent, there is an emerging drug resistance that widely recorded. Therefore, there is an urgent need to develop effective and safe anti-schistosomal drugs. In this study, Cornulaca monacantha (C. monacantha), a sub-saharan plant, was extracted using aqueous ethanol and characterized by High-Performance Liquid Chromatography (HPLC). Major constituents of the extract are belonging to flavonoids, tannins and phenolic glycosides. Worms' viability and surface morphology of Schistosoma mansoni (S. mansoni) adult worms treated with the extract were assessed using in vitro viability assay, Scanning Electron Microscopy (SEM), and histological examination. The extract (80-350 µg/ml) reduced viability percentage of worms by 40-60% and caused degeneration of both oral and ventral suckers, tegumental, sub-tegumental and muscular damage. Molecular docking approach was utilized to assess the binding affinities of the extracted compounds with S. mansoni alpha-carbonic anhydrase (SmCA), an essential tegument protein. Pharmacokinetic analysis using SwissADME showed that 7 compounds have high drug similarity. This study confirms the in vitro schistomicidal activity of C. monacantha extract against S. mansoni adult worms and suggests potential SmCA inhibition.

Protective effect of copper II-albumin complex against aflatoxin B1- induced hepatocellular toxicity: The impact of Nrf2, PPAR-γ, and NF-kB in these protective effects.

Copper II-Albumin complex (Cu-II-Albumin complex) is a novel therapeutic target that has been used as anti-inflammatory, antioxidant, and anti-gastrointestinal toxicity. In this study, 40 rats were divided into four groups, normal control (NC), aflatoxicosed group (AF) that received Aflatoxin B1 (AFB1) (50 µg/kg of the AFB1 daily for 3 weeks), AFB1-Cu-II-Albumin prophylactic group (AF/CUC-P) that subjected to intermittent treatment between AFB1 and Cu-II-Albumin complex (0.05 g/kg Cu-II-Albumin complex) day after day for 3 weeks and AFB1-Cu-II-albumin treatment group (AF/CUC-T) that received AFB1 for 3 weeks and Cu-II-albumin complex for another 3 weeks. The hepatocellular protective effect of the Cu-II-albumin complex was assessed by evaluating the liver functions markers, hepatic histopathology, reactive oxygen species (ROS) levels (Nitric Oxide (NO) and malondialdehyde (MDA)), apoptotic genes (caspase-3 and tumor necrosis factor receptor 1 [TNF-R1]) expressions, and serological and molecular biomarkers of hepatocellular carcinoma (histamine and Glucose-Regulated Protein 78 [GRP78], respectively). Our finding showed that Cu-II-Albumin Complex administration had restored liver function, oxidative stress levels, enhanced liver tissue recovery, and reduced the expression of the apoptotic genes of the aflatoxicosed rats. In conclusion, the current study results demonstrated the protective effect of Cu-II-albumin complex against AFB1-induced hepatocellular toxicity. PRACTICAL APPLICATIONS: The protective effect of Cu-II-Albumin Complex against AFB1-induced hepatocellular toxicity by assessing oxidative stress, liver biomarkers, inflammation, and histological changes of liver tissues. The protective mechanism of the Cu-II-albumin complex was also investigated. More clinical studies are required to evaluate the potential of using the Cu-II-albumin complex as a therapeutic agent against hepatocellular toxicity.