Preparation, spectroscopic, thermal and molecular docking studies of covid-19 protease on the manganese(II), iron(III), chromium(III) and cobalt(II) creatinine complexes

ABSTRACT. Creatinine biomolecule has three different coordination modes through the (exocyclic O(5) and ring N(1)), (imine N(2) and ring N(1)) or as monodentate ligand via exocyclic O(1)). The FTIR and electronic spectra of the synthesized manganese(II), iron(III), chromium(III), and cobalt(II) complexes consistent with the coordinated behavioral derived from the structural analyses. Thermogravimetric data agree with the stoichiometry and proposed formulas [Mn(C4H7N3O)2(Cl)2]4H2O, [Fe(C4H7N3O)2(Cl)2]Cl.6H2O, [Cr(C4H7N3O)2(Cl)2]Cl.6H2O, and [Co(C4H7N3O)2(Cl)2]6H2O. Four new transition metal complexes derived from the reaction of creatinine chelate and metal salt (MnCl2.4H2O, FeCl3.6H2O, CrCl3.6H2O, and CoCl2.6H2O), were prepared with 1:2 (metal: ligand) stoichiometry, isolated and well characterized by a different spectral and analytical techniques including FTIR, UV/Vis, magnetic susceptibility, molar conductance, elemental analysis, and TGA/DrTGA/DTA. The solid complexes were formed with the binding of the creatinine ligand through exocyclic O(5) and ring N(1) and presented as an octahedral geometry. In addition molecular docking calculations have been performed between complexes of manganese(II), iron(III), chromium(III) and cobalt(II) with creatinine biomolecule ligand with the Covid-19 protease (6LU7) to determine the best binding site and its inhibitory effect.                     KEY WORDS: Creatinine, Coordination, Transition metals, TGA/DTA, Octahedral geometry   Bull. Chem. Soc. Ethiop. 2021, 35(2), 399-412. DOI: https://dx.doi.org/10.4314/bcse.v35i2.1

Synthesis, characterization, thermal analysis and biological study of new thiophene derivative containing o-aminobenzoic acid ligand and its Mn(II), Cu(II) and Co(II) metal complexes

New ligand containing 2-(2,4-dioxo-4-thiophen-2-yl-butyrylamino)-benzoic acid (HL) merged moiety was synthesized and characterized by FT-IR, elemental analyses, mass spectra and 1H-NMR spectral. In the present study, the attempts were carried to form complexes of HL ligand with some transition metal ions (MnII, CuII and CoII) of well-defined at the (1:1) ratio of the components in the dimethyl sulfoxide (DMSO) solvent. All complexes have been studied by FTIR spectra, elemental analyses, thermal analysis, molar conductivity, electronic spectra and magnetic moment. The HL ligand produced as a bidentate chelate with interactive metal ions. All the results suggested octahedral geometry to complexes and have the formulae [M(HL)(Cl)2(H2O)2].nH2O where M = Mn(II), Cu(II) and Co(II). The IR spectra of the complexes were assigned and compared with the data in literature. The kinetic and thermodynamic results such as E*, ΔH*, ΔS* and ΔG* were calculated based o the TGA/DTG curves using Coats and Redfern and Horowitz and Metzger approximation methods. Furthermore, the resultant complexes were evaluated for the anti-bacterial and anti-fungal potential.                     KEY WORDS: 2-(2,4-Dioxo-4-thiophen-2-yl-butyrylamino)-benzoic acid, Transition metal complexes, FTIR, TGA, Antimicrobial test   Bull. Chem. Soc. Ethiop. 2021, 35(1), 129-140. DOI: https://dx.doi.org/10.4314/bcse.v35i1.1

Cyberstalking Victimization Model Using Criminological Theory: A Systematic Literature Review, Taxonomies, Applications, Tools, and Validations

Cyberstalking is a growing anti-social problem being transformed on a large scale and in various forms. Cyberstalking detection has become increasingly popular in recent years and has technically been investigated by many researchers. However, cyberstalking victimization, an essential part of cyberstalking, has empirically received less attention from the paper community. This paper attempts to address this gap and develop a model to understand and estimate the prevalence of cyberstalking victimization. The model of this paper is produced using routine activities and lifestyle exposure theories and includes eight hypotheses. The data of this paper is collected from the 757 respondents in Jordanian universities. This review paper utilizes a quantitative approach and uses structural equation modeling for data analysis. The results revealed a modest prevalence range is more dependent on the cyberstalking type. The results also indicated that proximity to motivated offenders, suitable targets, and digital guardians significantly influences cyberstalking victimization. The outcome from moderation hypothesis testing demonstrated that age and residence have a significant effect on cyberstalking victimization. The proposed model is an essential element for assessing cyberstalking victimization among societies, which provides a valuable understanding of the prevalence of cyberstalking victimization. This can assist the researchers and practitioners for future research in the context of cyberstalking victimization

Electrochemically Induced Mesomorphism Switching in a Chlorpromazine Hydrochloride Lyotropic Liquid Crystal

The discovery of electrochemical switching of the Lα phase of chlorpromazine hydrochloride in water is reported. The phase is characterized using polarizing microscopy, X-ray scattering, rheological measurements, and microelectrode voltammetry. Fast, heterogeneous oxidation of the lyotropic liquid crystal is shown to cause a phase change resulting from the disordering of the structural order in a stepwise process. The underlying molecular dynamics is considered to be a cooperative effect of both increasing electrostatic interactions and an unfolding of the monomers from "butterfly"-shaped in the reduced form to planar in the oxidized form

Design and Development of Defect Rich Titania Nanostructure for Efficient Electrocatalyst for Hydrogen Evolution Reaction in an Acidic Electrolyte

Cost-effective, efficient and stable electrocatalyst for water splitting in the acidic electrolyte medium has been developed. The acidic electrolyte could be a support for the high purity hydrogen production via water splitting. Accordingly, we have prepared the defect-rich titania nanostructure via electrochemical anodization and cathodization routes using the titanium plate, which showed highly effective and durable electrocatalyst of hydrogen evolution reaction (HER) in an acidic medium. This hybrid compound showed a low onset potential of −0.17 V for HER with a current density of −150 mA cm−2 in 1 M H2SO4. Moreover, the stability test has been performed with the defect-rich titania nanostructure as cathode for 6 h in the two electrodes system. © 2021 The Author(s).The authors extend their appreciation to the Deanship of Scientific Research, King Saud University for funding this work through Research Group no RG-1441-043 and funded by the Taif University Researchers Supporting Project number (TURSP-2020/04), Taif University, Taif, Saudi Arabia. One of the author Dr G. Murugadoss would like to thank Chancellor, President and Vice Chancellor, Sathyabama Institute of Science and Technology, Chennai for providing lab facilities and encouragement

Current Trends in Nanoporous Anodized Alumina Platforms for Biosensing Applications

Pristine aluminum (Al) has received great deal of attention on fabrication of nanoporous anodized alumina (NAA) with arrays of nanosized uniform pores with controllable pore sizes and lengths by the anodization process. There are many applications of NAA in the field of biosensors due to its numerous key factors such as ease of fabrication, high surface area, chemical stability and detection of biomolecules through bioconjugation of active molecules, its rapidness, and real-time monitoring. Herein, we reviewed the recent trends on the fabrication of NAA for high sensitive biosensor platforms like bare sensors, gold coated sensors, multilayer sensors, and microfluidic device supported sensors for the detection of various biomolecules. In addition, we have discussed the future prospectus about the improvement of NAA based biosensors for the detection of biomolecules

Global overview of the management of acute cholecystitis during the COVID-19 pandemic (CHOLECOVID study)

Background: This study provides a global overview of the management of patients with acute cholecystitis during the initial phase of the COVID-19 pandemic. Methods: CHOLECOVID is an international, multicentre, observational comparative study of patients admitted to hospital with acute cholecystitis during the COVID-19 pandemic. Data on management were collected for a 2-month study interval coincident with the WHO declaration of the SARS-CoV-2 pandemic and compared with an equivalent pre-pandemic time interval. Mediation analysis examined the influence of SARS-COV-2 infection on 30-day mortality. Results: This study collected data on 9783 patients with acute cholecystitis admitted to 247 hospitals across the world. The pandemic was associated with reduced availability of surgical workforce and operating facilities globally, a significant shift to worse severity of disease, and increased use of conservative management. There was a reduction (both absolute and proportionate) in the number of patients undergoing cholecystectomy from 3095 patients (56.2 per cent) pre-pandemic to 1998 patients (46.2 per cent) during the pandemic but there was no difference in 30-day all-cause mortality after cholecystectomy comparing the pre-pandemic interval with the pandemic (13 patients (0.4 per cent) pre-pandemic to 13 patients (0.6 per cent) pandemic; P = 0.355). In mediation analysis, an admission with acute cholecystitis during the pandemic was associated with a non-significant increased risk of death (OR 1.29, 95 per cent c.i. 0.93 to 1.79, P = 0.121). Conclusion: CHOLECOVID provides a unique overview of the treatment of patients with cholecystitis across the globe during the first months of the SARS-CoV-2 pandemic. The study highlights the need for system resilience in retention of elective surgical activity. Cholecystectomy was associated with a low risk of mortality and deferral of treatment results in an increase in avoidable morbidity that represents the non-COVID cost of this pandemic

Hydrogen and Carbon Nanotubes from Pyrolysis-Catalysis of Waste Plastics: A Review

More than 27 million tonnes of waste plastics are generated in Europe each year representing a considerable potential resource. There has been extensive research into the production of liquid fuels and aromatic chemicals from pyrolysis-catalysis of waste plastics. However, there is less work on the production of hydrogen from waste plastics via pyrolysis coupled with catalytic steam reforming. In this paper, the different reactor designs used for hydrogen production from waste plastics are considered and the influence of different catalysts and process parameters on the yield of hydrogen from different types of waste plastics are reviewed. Waste plastics have also been investigated as a source of hydrocarbons for the generation of carbon nanotubes via the chemical vapour deposition route. The influences on the yield and quality of carbon nanotubes derived from waste plastics are reviewed in relation to the reactor designs used for production, catalyst type used for carbon nanotube growth and the influence of operational parameters