New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2.

In this study, polynuclear Cu(II) complex (1), Mn(II) and Mn(III) complex (2) have been prepared with a Schiff base ligand derived from 2-Hydroxy-3-methoxybenzaldehyde with 2-amino-2-methyl-1-propanol. The compounds were characterized by elemental analysis, FT-IR, and UV-Vis spectroscopy. The molecular and crystal structures of (1-2) were determined by the single-crystal x-ray diffraction technique. It turned out that Cu(II) complex (1) forms an S4 -symmetrical tetrameric cage structure, with square-planar coordinated Cu and bridging O atoms at the vertexes of the approximate cube. In the crystal structure of 1, there are large channels along the c-axis, between the tetramers; the solvent- DMSO molecules, occupies these channels. In turn, the complex (2) creates a centrosymmetric trimeric structure, with three octahedrally coordinated Mn ions bridged by O atoms from ligand molecules and acetate ions. The electrochemical behavior studies of the complexes in DMSO displayed the electronic effects of the groups on the redox potential. The redox behavior of Schiff base (1) and (2) complexes included quasi -reversible and irreversible voltammograms, respectively. Intermolecular interactions in the solid states were studied by Hirshfeld surface analysis. These studies provide a comprehensive description of these inter-contact exchanges using an attractive graphical representation using Hirshfeld surfaces and fingerprint plots, along with enrichment ratios. Furthermore, assessment of the inhibitory effect against coronavirus (main protease SARS-CoV-2) was performed by a molecular docking study for both complexes (1 and 2). Both complexes showed a good affinity for CoV-2 for PDB protein ID: 6M03 and 6Y2F.

Experimental and theoretical studies of new Co(III) complexes of hydrazide derivatives proposed as multi-target inhibitors of SARS-CoV-2.

Cobalt(III) complexes with Schiff base ligands derived from hydrazone, (HL 1 = (E)-N'-(3,5-dichloro-2-hydroxybenzylidene)-4-hydroxybenzohydrazide, HL 2 = (E)-N'-(3,5-dichloro-2-hydroxybenzylidene)-4-hydroxybenzohydrazide (3,5-dibromo-2-hydroxybenzylidene), and HL 3 = (E)-4-hydroxy-N'-(2-hydroxy-3-ethoxybenzylidene)benzohydrazide), were synthesized and characterized by elemental analysis, Fourier transform infrared (FT-IR) spectroscopy, UV-Vis spectroscopy, and cyclic voltammetry. X-ray diffraction was used to determine the single crystal structure of the complex (1). Co(III) was formed in a distorted, very regular octahedral coordination in this complex; three pyridine moieties complete this geometry. Schiff base complexes' redox behaviors are represented by irreversible (1), quasi-reversible (2), and quasi-reversible (3) voltammograms. A density functional theory (DFT)/B3LYP method was used to optimize cobalt complexes with a base set of 6-311G. Furthermore, fragments occupying the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were investigated at the same theoretical level. Quantum theory of atoms in molecules (QTAIM) computations were also done to study the coordination bonds and non-covalent interactions in the investigated structures. Hirshfeld surface analysis was used to investigate the nature and types of intermolecular exchanges in the crystal structure of the complex (1). The capacity of cobalt complexes to bind to the major protease SARS-CoV-2 and the molecular targets of human angiotensin-converting enzyme-2 (ACE-2) was investigated using molecular docking. The molecular simulation methods used to assess the probable binding states of cobalt complexes revealed that all three complexes were stabilized in the active envelope of the enzyme by making distinct interactions with critical amino acid residues. Interestingly, compound (2) performed better with both molecular targets and the total energy of the system than the other complexes.

Social Exclusion in the Context of Social Identity of the Transgender Community in India: An Inclusive Approach

Transgender community are the most vulnerable and stigmatized groups in any society. Due to their gender identity, they are rejected by their families and communities and are often socially marginalized. The COVID-19 pandemic has diminished transgender individuals' access to the critical emotional and instrumental social support networks that are vital to their wellbeing. Exclusion of transgender people made their day to day life more challenging. Consequently, many rely on Government, peer networks and voluntary organizations for social support (e.g., Government supported centres, Community LGBTQ centers, Meetup groups). The framework of the present paper will be focusing on the social exclusion of transgender community during this pandemic times and to deliberate the inclusive measures to face the pandemic situations. © The Electrochemical Society

Augmenting Employability Skills by Integrating English as Communicative Language with Special Reference to COVID-19 by using ANOVA

As a matter of fact the English language is considered as the language of global commerce, the role and outcomes of English language provision in English-medium higher education institutions in the Indian fronts and remained central to any discussion on graduate profile and the employability of graduates in the global marketplace. This present study entails its direction toward the learning process of English language after the completion of graduation and post-graduation in the crucial times of COVID-19, where the most of the educational and training institutes were running in online mode. Many of the job aspirants use to learn English from the private English learning centers, who are having different methodologies for teaching the language, but presently this scenario has changed to online mode of training. Using a mixed methods approach, data was gathered through telephone interviews, student workplace simulations and employer focus groups. Findings of the study focus on the increase in employability skills during pandemic period, channeled through English as a second or additional language, becoming confident, gaining knowledgeable, etc. © The Electrochemical Society