ABSTRACT
Background and Objective: An enzyme that inhibits the receptor could make it more difficult for coronavirus to reach cells. The key protease necessary for coronavirus proteolytic maturation is the recognized coronavirus 3-chymotrypsin-like protease 3CLpro, also known as Mpro. This Mpro is needed for immune control and the cleavage of the polyproteins pp1a and pp1ab, making it a promising target for anti-COVID-19 drugs. As a result, inhibiting the Mpro enzyme inhibits viral maturation. Bioactive constituents obtained from some selected indigenous plants of India, which have been reported to have antiviral potential, were subjected to virtual screening against ACE-2 and Mpro in the current study. Materials and Methods: Cresset's Flare 4.0 was used to establish the 3-D structure of all the compounds. Complete optimizations of these constructed structures were carried out. While performing the minimization, the spin state of the wave function was set to the singlet and standard SCF convergence was used for optimization, all other parameters were left at their default values. The Protein Data Bank (https://www.rcsb.org) was used to download the 3-D structures of Mpro from COVID-19 (PDB ID 6LU7) and ACE-2 receptor from Human (PDB ID 1R4L). Results: The findings show that these phytochemicals can bind to ACE-2 and Mpro more effectively as compared to reference compounds and act as inhibitors. Conclusion: The findings of virtual screening of these bioactive constituents revealed that most of them are more active than the reference compounds. Therefore, they could be used to produce antiviral drugs against Coronavirus in the future.
ABSTRACT
Background: Anxiety is seen among students even during normal times. The COVID-19pandemic is believed to have increased anxiety and depression among the students. Purpose: An investigation was done to assess the anxiety levels and coping strategies of nursing students in Saudi Arabia. The influence of demographics on the anxiety levels and coping strategies were also determined. Methods: A cross-sectional study was conducted using a questionnaire through Google forms. The questionnaire had items related to demographics such as age, sex, etc., along with a question to know about the confidence of students to work as nurses. A GAD-7 scale was used to assess anxiety levels and BriefCope was used to determine coping strategies. Statistics were performed using non-parametric tests, factorial analysis, and linear regression. Results: More than half of the participating students experienced moderate to severe anxiety. The anxiety levels were not influenced significantly by demographics except the young age. More than 50% of the students were reluctant to work as nurses and this affected the anxiety score significantly. Factorial analysis grouped variables into six factors. Linear regression showed a positive correlation of these factors with anxiety. Conclusion: Anxiety score revealed that Saudi nursing students had moderate to severe anxiety. The combined number of students reluctant or scared to work was more than those who were confident to work as nurses. A positive association was observed between factor variables with mild and moderate anxiety.
ABSTRACT
This article aimed at the synthesis and molecular docking assessment of new diimine Schiff base ligand, namely 2-((E)-(2-((Z)-2-(4-chlorophenyl)-2-hydroxyvinyl)hydrazono) methyl)-6-methoxyphenol (methoxy-diim), via the condensation of 1-(4-chloro-phenyl)-2-hydrazino-ethenol compound with 2-((E)-(2-((Z)-2-(4-chlorophenyl)-2-hydroxy vinyl) hydrazono)methyl)-6-methoxyphenol in acetic acid as well as the preparation of new binuclear complexes of Co(ii), Ni(ii), Cu(ii), and Zn(ii). The following synthesized complexes were prepared in a ratio of 2:1 (metal/ligand). The 1H-NMR, UV-Vis, and FTIR spectroscopic data;molar conductivity measurements;and microanalytical, XRD, TGA/DTG, and biological studies were carried out to determine the molecular structure of these complexes. According to the spectroscopic analysis, the two central metal ions were coordinated with the diamine ligand via the nitrogen of the hydrazine and oxygen of the hydroxyl groups for the first metal ions and via the nitrogen of the hydrazine and oxygen of the phenol group for the second metal ions. Molecular docking for the free ligand was carried out against the breast cancer 3hb5-oxidoreductase and the 4o1v-protein binding kidney cancer and COVID-19 protease, and good results were obtained. © 2021 Moamen S. Refat et al., published by De Gruyter 2021.