Computational description of quantum chemical calculations and pharmacological studies of the synthesized chalcone derivative: A promising NLO material

The intended chalcone, (E)-1-(4-aminophenyl)-3-(4-ethoxyphenyl)-prop-2-en-1-one (4A3EP), was synthesized in an alkaline medium by the Claisen–Schmidt condensation reaction of 4-aminoacetophenone with 4-ethoxybenzaldehyde. Spectroscopic analytical techniques such as UV–visible, FT-IR, FT-RAMAN, 1H NMR, and 13C NMR investigations were used to analyze the molecular structure of the title molecule. The optimized molecular structure of the chalcone in gas phase vibrational frequencies and associated vibrational assignments were theoretically studied and compared with experimental results using the B3LYP/6–311++G techniques. All the experimental results were found to be in line with the theoretical values. The non linear optical activity of the title compound was proved from the hyperpolarizability calculations. In addition, EHOMO (−5.9038 eV), ELUMO (−2.2833 eV), energy gap (3.6205 eV) and electrophilicity index (4.628) were calculated to explore the reactivity, stability and bio activity of the title compound. The molecular electrostatic potential map was generated in order to spot the electrophilic and nucleophilic sites in the title compound. Natural bond orbital analysis was investigated in order to forecast the stability and charge transfer tendency of a title molecule. FUKUI FUNCTIONS were also calculated using DFT. Its anti-inflammatory, anti-diabetic, and anti-oxidant activities were also investigated. A molecular docking model was used to study the ligand-protein binding interactions of a synthetic chalcone derivative with the main protease of SARS-CoV-2 (the PDB code is 6yb7).

(2E)-2-(4-ethoxybenzylidene)-3,4-dihydro-2H-naphthalen-1-one single crystal: Synthesis, growth, crystal structure, spectral characterization, biological evaluation and binding interactions with SARS-CoV-2 main protease.

A new α-Tetralone based chalcone compound, (2E)-2-(4-ethoxybenzylidene)-3,4-dihydro-2H-naphthalen-1-one (EBDN) has been synthesized by Claisen-Schmidt condensation reaction of α-Tetralone (1) with 4-Ethoxybenzaldehyde (2) in basic medium. Then it was allowed to grow through slow evaporation solution growth technique. The molecular structure of grown EBDN has been systematically characterized by SCXRD, FT-IR, 1H NMR and 13C NMR spectroscopic studies. The micro-hardness, thermal (TGA & DTA) and photoluminence studies of the synthesized EBDN were also examined. The EBDN was screened for its anti-inflammatory, antidiabetic and anti-oxidant activity. It has shown admirable anti-inflammatory and antidiabetic activity. Protein-Ligand interactions of EBDN with SARS-CoV-2 main protease (PDB code: 6yb7) also performed.

Human Metapneumovirus Infection in Adults as the Differential Diagnosis of COVID-19

Human metapneumovirus (HMPV) is a respiratory tract virus identified 18 years prior to severe acute respiratory syndrome coronavirus-2. Both viruses cause acute respiratory failure characterised by a rapid onset of widespread inflammation in the lungs with clinical symptoms similar to those reported for other viral respiratory lung infections. HMPV, more generally known as childhood viral infection, causes mild and self-limiting infections in the majority of adults, but clinical courses can be complicated in risky groups and associated morbidity and mortality are considerable. Moreover, adults are not regularly screened for HMPV and the prevalence of adult HMPV infections in Turkey is unknown, with previous reports in the paediatric population. This should always be kept in mind during the coronavirus disease-2019 pandemic, particularly when neurological complications are added to respiratory findings. In our study, two adult cases of HMPV pneumonia and encephalitis have been recorded.