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.

Design, synthesis, molecular docking, in silico ADMET profile and anticancer evaluations of sulfonamide endowed with hydrazone-coupled derivatives as VEGFR-2 inhibitors.

A new series of sulfonamide endowed with hydrazone coupled to dimethyl and/or diethyl malonates were prepared. Various sulfa drugs were diazotized and followed by coupling with active methylene of dimethyl and/or diethyl malonate to afford the new intermediates hydrazones 3a-c and 4a-c. The reactivity of hydrazone derivatives towards hydrazines was investigated. Thus, a novel series of 3,5-dioxopyrazolidine7a-cwere obtained by treatment with hydrazine hydrate. When hydrazones were allowed to react with phenyl hydrazine, the alkyl 2-((4-(N-(substituted)sulfamoyl)phenyl)diazenyl)-3-oxo-3-(2-phenylhydrazinyl)propanoateswere obtained 8a-c and/or 10a-c. Their anticancer activities were evaluated against HepG2, HCT-116 and MCF-7. HepG2 was the most sensitive one. In particular, compounds 7c, 7b and 10c were found to be the most potent derivatives with IC50 = 6.43 ± 0.5, 9.66 ± 0.8, 10.57 ± 0.9 µM, 8.65 ± 0.7, 7.49 ± 0.6, 14.29 ± 1.3 µM and 8.97 ± 0.7, 10.13 ± 0.9, 13.82 ± 1.1 µM respectively. Sorafenib and doxorubicin were used as reference drugs. The most potent derivatives 7a, 7b, 7c, 8c and 10c were tested for their cytotoxicity against normal VERO cell lines. Compounds 7a, 7b, 7c, 8c and 10c are respectively, 2.41, 4.85, 4.08, 3.23 and 5.89 fold times more toxic in HCT116 than in VERO normal cells. Moreover, the most active anti-proliferative derivatives 7a, 7b, 7c, 8c and 10c were subjected to further biological study to evaluate their inhibitory potentials against VEGFR-2. The tested compounds displayed high to good inhibitory activity with IC50 values ranging from 0.14 ± 0.02 to 0.23 ± 0.03 µM. Among them, compounds 7c, 7b and 10c were found to be the most potent derivative that inhibited VEGFR-2 at IC50 values of 0.14 ± 0.02, 0.15 ± 0.02 and 0.15 ± 0.02 µM respectively. sorafenib was used as reference drug. Furthermore, ADMET profile was evaluated for the four most active compounds in comparison to doxorubicin as a reference drug. The data obtained from docking studies were highly correlated with that obtained from the biological screening.

Photocatalytic properties of PbS/graphene oxide/polyaniline electrode for hydrogen generation.

In this work, roll-graphene oxide (Ro-GO), polyaniline (PANI) nano/microparticles, and PbS nanoparticles were prepared by modified Hammer, oxidative polymerization, and chemical bath deposition methods, respectively. These nano/microstructures were characterized, optimized, and designed to form PbS/Ro-GO/PANI nano/microcomposite. Also, the ratios of PbS and Ro-GO were optimized, and the optimized composition of the used composite was 0.4 g PANI, 0.125 g Ro-GO, and 0.075 g PbS. The band gap values for PANI, PbS, Ro-GO, and PbS/Ro-GO/PANI rocomposite were 3, 1.13, 2.86, (1.16, 2) eV, respectively. Two photoelectrode assemblies, Au/PbS/Ro-GO/PANI and PbS/Ro-GO/PANI/ITO/glass were used for the photoelectrochemical (PEC) hydrogen generation. In the first assembly 45 nm- Au layer was sputtered on the surface of a disk of PbS/Ro-GO/PANI composite. For the second assembly, a disk of PbS/Ro-GO/PANI composite was glued on ITO glass using Ag-THF paste. The lifetime efficiency values were 64.2 and 43.4% for the first and second electrode for 2 h, respectively. Finally, the incident photon-to-current conversion efficiency (IPCE) and photon-to-current efficiency (ABPE) were calculated under monochromatic illumination conditions. The optimum IPCE efficiency at 390 nm was 9.4% and 16.17%, whereas ABPE % efficiency was 1.01% and 1.75% for Au/PbS/Ro-GO/PANI and PbS/Ro-GO/PANI/ITO/glass, respectively.

Is it safe to eat raw seafood? Prevalence of Salmonella in some seafood products sold in Alexandria markets.

BACKGROUND: Salmonella is a significant microbial hazard in seafood. Salmonella-contaminated seafood usually looks and smells normal; it is therefore essential that every effort is made toward the rapid detection of Salmonella as an important criterion in quality control of seafood. AIMS: This study aims to determine the percentage of Salmonella in some Egyptian seafood sold in Alexandria markets and to study the validity of Chromagar Salmonella Plus (CASP) agar versus xylose lysine desoxycholate and Salmonella-Shigella agar for the isolation and identification of Salmonella in seafood. MATERIALS AND METHODS: Two hundred and twenty-five samples of three seafood types, shrimp, gandofli, and river mussel (om-elkhloul) were studied. Samples were selectively enriched in Rappaport-Vassiliadis and tetrathionate broth, and then plated onto the aforementioned plating media for the detection of Salmonella. RESULTS: In total, Salmonella was detected in 9.8% of the samples. The sensitivity and specificity of the media used varied according to the media and enrichment broth combinations used. The CASP and Rappaport-Vassiliadis combination yielded the best sensitivity, specificity, positive predictive value, negative predictive value, and accuracy of 95.45, 100, 100, 99.5, and 99.5%, respectively. CONCLUSION AND RECOMMENDATION: CASP was more accurate than xylose lysine desoxycholate and Salmonella-Shigella in the detection of Salmonella from seafood samples. We recommend that CASP medium should be tested against more Salmonella-positive samples before it is used as a screening plating medium for Salmonella in seafood.