In the present study, we explored phytochemical constituents of Tinospora cordifolia in terms of its binding affinity targeting the active site pocket of the main protease (3CL pro) of SARS-CoV-2 using molecular docking study and assessed the stability of top docking complex of tinosponone and 3CL pro using molecular dynamics simulations with GROMACS 2020.2 version. Out of 11 curated screened compounds, we found the significant docking score for tinosponone, xanosporic acid, cardiofolioside B, tembetarine and berberine in Tinospora cordifolia. Based on the findings of the docking study, it was confirmed that tinosponone is the potent inhibitor of main protease of SARS-CoV-2 with the best binding affinity of À7.7 kcal/mol. Further, ADME along with toxicity analysis was studied to predict the pharmacokinetics and drug-likeness properties of five top hits compounds. The molecular dynamics simulation analysis confirmed the stability of tinosponone and 3CL pro complex with a random mean square deviation (RMSD) value of 0.1 nm. The computer-aided drug design approach proved that the compound tinosponone from T. cordifolia is a potent inhibitor of 3CL main protease of SARS-CoV-2. Further, the in vitro and in vivo-based testing will be required to confirm its inhibitory effect on SARS-CoV-2.
(MIC) and Minimum Bactericidal Concentration (MBC) of Antimicrobial peptides of Saccharomyces boulardii against Concentration (MBC) of Antimicrobial peptides of Saccharomyces boulardii against
In this current research, batch experiments were performed toward the characterization and optimization of arsenic removal by Turbinaria vulgaris. The four process parameters, that is, initial solution pH (3–5), initial arsenic ion concentration (20–100 mg/L), T. vulgaris dosage (0.10.5 g/L), and temperature (293–313 K), were considered for the process optimization through response surface methodology via central composite design (CCD) approach. According to CCD methodology, a set of 30 experimental runs were conducted and the results were analyzed; the suggested quadratic model has well matched to the experimental results which might be used to design space according to the study of analysis of variance. The highest removal efficiency of 92.12% was attained, retaining the process conditions viz. pH 4.41, biomass dosage 0.3 g/L, initial arsenic concentration 21.33 mg/L, and temperature 298.32 K. Biosorbent morphology and chemical properties were characterized by means of fourier transform infrared spectroscopy (FT‐IR) and scanning electron microscopy (SEM) analysis. The presence of metal ions in the biomass of T. vulgaris after biosorption was confirmed from the SEM result. These results are significant toward the assessment and optimization of removal of arsenic ions by T. vulgaris biomass. To estimate the solute interaction and biosorption nature, the experimental data were verified with different isotherms and kinetic models. The results discovered that T. vulgaris could be a cost‐effective and eco‐friendly biosorbent for the removal of arsenic ions.
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