Synthesis, NMR, DFT, GRD, MEP, FMO’s analysis and comparison of E and Z-isomer of N'-((4-bromothiophen-2-yl)methylene)naphthalene-2-sulfonohydrazide

A novel Schiff base N'-((4-bromothiophen-2-yl) methylene) naphthalene-2-sulfonohydrazide ligand was prepared by condensation of equivalents amount of naphthalene -2-sulfonylhydrazide with 4-bromo-2-thiophenecarboxaldehyde. The newly synthesized ligand was isolated in excellent yield. CHN-EA, UV-Vis., GC/MS, FT-IR, 1H and 13C NMR were used to determine the structure of the desired ligand. Density functional theory DFT B3LYP/6-311G(d,p) was performed to optimize the E and Z- structural isomerization process. Several quantum calculation parameters like optimized bond length, angle ant torsional angels in addition to HOMO/LUMO, GRD, and MEP map, for both E and Z isomers have been calculated and compared under the same level of theory

Synthesis, characterization, E/Z-isomerization, DFT, optical and 1BNA docking of new Schiff base derived from naphthalene-2-sulfonohydrazide

The novel N'-((1H-indol-2-yl)methylene)naphthalene-2-sulfono-hydrazide Schiff base (S.B.) ligand was produced via condensation of 1H-indole-2-carbaldehyde with naphthalene-2-sulfonylhydrazide in a high yield. S.B. was then examined using several physicochemical techniques, and the steric structure was consequently confirmed. The highest B3LYB/DFT level theory was used to optimize the 3D E/Z-isomers structure. The stereoisomers computation demonstrated slightly stable E isomers outperformed by Z-one. The ligand displayed decent photosynthetic mid-bandgap semiconductors optical activate range material, and both the E and Z isomers bound to 1BNA DNA recorded many interactions

Synthesis, optimization, DFT/TD-DFT and COX/LOX docking of new Schiff base N'-((9-ethyl-9H-carbazol-1-yl)methylene)naphthalene-2-sulfonohydrazide

Condensing naphthalene-2-sulfonylhydrazide with 9-ethyl-9H-carbazole-1-carbaldehyde enabled to prepare the N'-((9-ethyl-9H-carbazol-1-yl)methylene)naphthalene-2-sulfonohydrazide as new Schiff base (S.B.)  ligand with a high yield. A wide range of physicochemical measurements, such as CHN-elemental analysis, UV-Vis., NMR, FT-IR, and mass spectrometry (ESI-MS) were used to extensively investigate the structural properties of the prepared S.B. ligand. Moreover, the highest level of B3LYB/DFT also served to optimize the 3D structure of the S.B, the experimental optical UV-Vis absorption measurements was compared to the theoretical DFT/TD-DFT study under identical conditions using the same solvent. Furthermore, the anti-inflammatory possible future capability was evaluated via the LOX/COX molecular docking against the desired S.B. ligand

Synthesis, physicochemical, conformation and quantum calculation of novel N-(1-(4-bromothiophen-2-yl)ethylidene)-2-(piperazin-1-yl)ethanamine Schiff base

N-(1-(4-bromothiophen-2-yl)ethylidene)-2-(piperazin-1-yl)ethanamine Schiff base ligand was prepared in very good yield by condensation of equimolar amounts of 1-(4-bromothiophen-2-yl)ethanone with 2-(piperazin-1-yl)ethanamine under reflux condition using alcohol media. The desired Schiff base was analyzed on the basis of its MS, elemental analysis, UV-visible, FT-IR and NMR analysis. The E and Z optimization was performed to figure out the most stable isomer. Several DFT quantum calculation like: TD-SCF, MPE, IR-vibration, NMR, Mulliken population were carried out by B3LYP level of theory. The experimental analyses of the compound were compared to their theoretical coordinates

Impact of COVID-19 on vascular patients worldwide: analysis of the COVIDSurg data

BACKGROUND: The COVIDSurg collaborative was an international multicenter prospective analysis of perioperative data from 235 hospitals in 24 countries. It found that perioperative COVID-19 infection was associated with a mortality rate of 24%. At the same time, the COVER study demonstrated similarly high perioperative mortality rates in vascular surgical patients undergoing vascular interventions even without COVID-19, likely associated with the high burden of comorbidity associated with vascular patients. This is a vascular subgroup analysis of the COVIDSurg cohort. // METHODS: All patients with a suspected or confirmed diagnosis of COVID-19 in the 7 days prior to, or in the 30 days following a vascular procedure were included. The primary outcome was 30-day mortality. Secondary outcomes were pulmonary complications (adult respiratory distress syndrome, pulmonary embolism, pneumonia and respiratory failure). Logistic regression was undertaken for dichotomous outcomes. // RESULTS: Overall, 602 patients were included in this subgroup analysis, of which 88.4% were emergencies. The most common operations performed were for vascular-related dialysis access procedures (20.1%, N.=121). The combined 30-day mortality rate was 27.2%. Composite secondary pulmonary outcomes occurred in half of the vascular patients (N.=275, 45.7%). // CONCLUSIONS: Mortality following vascular surgery in COVID positive patients was significantly higher than levels reported pre-pandemic, and similar to that seen in other specialties in the COVIDSurg cohort. Initiatives and surgical pathways that ensure vascular patients are protected from exposure to COVID-19 in the peri-operative period are vital to protect against excess mortality

Comparative analysis of co-processed starches prepared by three different methods

Co-processing is currently of interest in the generation of high-functionality excipients for tablet formulation. In the present study, comparative analysis of the powder and tableting properties of three co-processed starches prepared by three different methods was carried out. The co-processed excipients consisting of maize starch (90%), acacia gum (7.5%) and colloidal silicon dioxide (2.5%) were prepared by co-dispersion (SAS-CD), co-fusion (SAS-CF) and co-granulation (SAS-CG). Powder properties of each co-processed excipient were characterized by measuring particle size, flow indices, particle density, dilution potential and lubricant sensitivity ratio. Heckel and Walker models were used to evaluate the compaction behaviour of the three co-processed starches. Tablets were produced with paracetamol as the model drug by direct compression on an eccentric Tablet Press fitted with 12 mm flat-faced punches and compressed at 216 MPa. The tablets were stored at room temperature for 24 h prior to evaluation. The results revealed that co-granulated co-processed excipient (SAS-CG) gave relatively better properties in terms of flow, compressibility, dilution potential, deformation, disintegration, crushing strength and friability. This study has shown that the method of co-processing influences the powder and tableting properties of the co-processed excipient

Comparative analysis of co-processed starches prepared by three different methods

Co-processing is currently of interest in the generation of high-functionality excipients for tablet formulation. In the present study, comparative analysis of the powder and tableting properties of three co-processed starches prepared by three different methods was carried out. The co-processed excipients consisting of maize starch (90%), acacia gum (7.5%) and colloidal silicon dioxide (2.5%) were prepared by co-dispersion (SAS-CD), co-fusion (SAS-CF) and co-granulation (SAS-CG). Powder properties of each co-processed excipient were characterized by measuring particle size, flow indices, particle density, dilution potential and lubricant sensitivity ratio. Heckel and Walker models were used to evaluate the compaction behaviour of the three co-processed starches. Tablets were produced with paracetamol as the model drug by direct compression on an eccentric Tablet Press fitted with 12 mm flat-faced punches and compressed at 216 MPa. The tablets were stored at room temperature for 24 h prior to evaluation. The results revealed that co-granulated co-processed excipient (SAS-CG) gave relatively better properties in terms of flow, compressibility, dilution potential, deformation, disintegration, crushing strength and friability. This study has shown that the method of co-processing influences the powder and tableting properties of the co-processed excipient

Effects of hospital facilities on patient outcomes after cancer surgery: an international, prospective, observational study

Background Early death after cancer surgery is higher in low-income and middle-income countries (LMICs) compared with in high-income countries, yet the impact of facility characteristics on early postoperative outcomes is unknown. The aim of this study was to examine the association between hospital infrastructure, resource availability, and processes on early outcomes after cancer surgery worldwide.Methods A multimethods analysis was performed as part of the GlobalSurg 3 study-a multicentre, international, prospective cohort study of patients who had surgery for breast, colorectal, or gastric cancer. The primary outcomes were 30-day mortality and 30-day major complication rates. Potentially beneficial hospital facilities were identified by variable selection to select those associated with 30-day mortality. Adjusted outcomes were determined using generalised estimating equations to account for patient characteristics and country-income group, with population stratification by hospital.Findings Between April 1, 2018, and April 23, 2019, facility-level data were collected for 9685 patients across 238 hospitals in 66 countries (91 hospitals in 20 high-income countries; 57 hospitals in 19 upper-middle-income countries; and 90 hospitals in 27 low-income to lower-middle-income countries). The availability of five hospital facilities was inversely associated with mortality: ultrasound, CT scanner, critical care unit, opioid analgesia, and oncologist. After adjustment for case-mix and country income group, hospitals with three or fewer of these facilities (62 hospitals, 1294 patients) had higher mortality compared with those with four or five (adjusted odds ratio [OR] 3.85 [95% CI 2.58-5.75]; p<0.0001), with excess mortality predominantly explained by a limited capacity to rescue following the development of major complications (63.0% vs 82.7%; OR 0.35 [0.23-0.53]; p<0.0001). Across LMICs, improvements in hospital facilities would prevent one to three deaths for every 100 patients undergoing surgery for cancer.Interpretation Hospitals with higher levels of infrastructure and resources have better outcomes after cancer surgery, independent of country income. Without urgent strengthening of hospital infrastructure and resources, the reductions in cancer-associated mortality associated with improved access will not be realised