A Comprehensive In Silico Study of New Metabolites from Heteroxenia fuscescens with SARS-CoV-2 Inhibitory Activity

Chemical investigation of the total extract of the Egyptian soft coral Heteroxenia fuscescens, led to the isolation of eight compounds, including two new metabolites, sesquiterpene fusceterpene A (1) and a sterol fuscesterol A (4), along with six known compounds. The structures of 1–8 were elucidated via intensive studies of their 1D, 2D-NMR, and HR-MS analyses, as well as a comparison of their spectral data with those mentioned in the literature. Subsequent comprehensive in-silico-based investigations against almost all viral proteins, including those of the new variants, e.g., Omicron, revealed the most probable target for these isolated compounds, which was found to be M^pro. Additionally, the dynamic modes of interaction of the putatively active compounds were highlighted, depending on 50-ns-long MDS. In conclusion, the structural information provided in the current investigation highlights the antiviral potential of H. fuscescens metabolites with 3β,5α,6β-trihydroxy steroids with different nuclei against SARS-CoV-2, including newly widespread variants.     

Acid catalyzed α-alkylation of β-aminothiophenes with aldehydes. synthesis of 2-alkyl 3-thiophenamines,bis(3-amino-2-thienyl)-methane derivatives and dithieno[3,2-b:2′,3′-e]pyridines

The acid catalyzed reaction of 3-thiophenamines with aldehydes in the presence of selenophenol as the reducing agent, gives 2-alkyl-3-miophenamines. Without reduction, bis(3-amino-2-thienyl)methane derivatives have been obtained and transformed into dithieno[3,2-b:2′,3′-e]pyridines by thermal and acidic treatment when the substrates are primary amines. These new tricyclic heterocycles can be synthesized in a one-pot procedure from 3-thiophenamine.     

Structural,optical and gas sensing properties of Cu2O/CuO mixed phase: effect of the number of coated layers and (Cr + S) co-Doping

Thin films of Cu₂O/CuO mixed phase have been deposited on pre-cleaned glass substrate by a spin-coating technique. The influence of Cr-doping, (Cr?+?S) co-doping and the number of coated layers on the structures and optical behaviors of the films were investigated by X-ray diffraction (XRD), Fourier transform infrared (FTIR), Raman, and UV-Visible spectroscopies. From XRD, FTIR and Raman results; the films are composed of polycrystalline monoclinic CuO and cubic Cu₂O phases with crystallite sizes ranged from 10.05 to 23.08?nm. Increasing the thickness improves the films’ crystallinity and decreases the defects level in the films. Cr and S incorporation encourages the growth of CuO phase at the expense of Cu₂O one and affects the preferred growth direction. The doping with Cr and S blue shifted the B_g mode and multi-phonon transitions. The direct and indirect optical band gaps decreased from 2.25?eV and 1.60?eV to 2.10?eV and 1.20?eV by growing the number of deposited layers from 2 to 8 layers. The film sensitivity towards CO₂ at different gas flow rate was studied and compared with those of similar systems. Also; response time, recovery time, detection limit, and limit of quantification are estimated.