Structural, spectral, bioactivity, antioxidant and molecular docking (with SARS-CoV-2) analyses on a new synthesized thiosemicarbazide derivative

Spectroscopic characterization of the N'-(4-nitrophenylcarbonothioyl) nicotinohydrazide molecule has been studied using both experimental (X-ray diffraction and IR spectroscopy) and quantum mechanical methods. The tautomeric energetic analysis, structural optimization parameters (bond lengths and angles), vibrational wave numbers, UV-Vis. parameters, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) analyses and Molecular Electrostatic Potential (MEP) surface have been calculated by using DFT/B3LYP method with 6-311++G(2d,2p) level of theory to compare with the experimental results. The radical scavenging activity of the synthesized new compound has been evaluated using three different test methods. For this purpose, 2,2'-azino-bis-(3- ethylbenzothiazoline-6-sulfonate) (ABTS), N,N-dimethyl-p-phenylenediamine (DMPD) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity tests has been done. The pharmacokinetic, physicochemical, and toxicity properties have been defined by using drug-likeness and in silico ADMET studies. The interaction characterization with SARS-CoV-2 main protease (Mpro) of the title compound has been investigated via the help of a molecular docking study.

Coexistence of neurological diseases with Covid-19 pneumonia during the pandemic period.

Although clinical findings are related to respiration in the Covid-19 pandemic, the number of patients with neurological symptoms and signs is increasing. The purpose of this study was to assess the prevalence of Covid-19 pneumonia using thoracic CT in patients who presented to the emergency room with neurological complaints during the pandemic. We retrospectively examined the files of 1093 patients who admitted to the emergency room and had a Neurology consultation. The research involved patients who had a neurological diagnosis and had typical findings of COVID-19 pneumonia on thorax computed tomography (CT). The thoracic CT scans of 68 (6.2%) of 1093 patients with neurological disorders at the time of admission revealed results consistent with Covid-19 pneumonia. The "real-time reverse transcription polymerase chain reaction" (RT-PCR) was positive in 42 of the 68 patients (62%), and the patients were diagnosed with Covid-19. Ground glass opacity was the most common finding in thoracic CT in patients diagnosed with Covid-19 pneumonia, with a rate of 92.9% (n = 39). Ischemic stroke (n = 26, 59.5%), cerebral haemorrhage (n = 11, 28.6%), epilepsy (n = 3, 7.1%), transient ischaemic attack (TIA; n = 1, 2.4%), and acute inflammatory demyelinating polyneuropathy (n = 1, 2.4%) were the most common neurological diagnoses among the patients. Even though Covid-19 affects the central and peripheral nervous systems, eliminating the possibility of Covid-19 pneumonia with thorax CT is critical for early treatment and patient prognosis.