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The coating of silk yarn with microcrystalline chitosan (MCCh) was carried out using the ultrasonic-assisted method at a pulsed wave frequency of 80 kHz, which only had a slight impact on the yarn as measured by changes in Young's modulus and percentage of elongation compared with untreated silk. A significant enhancement of lac dye uptake onto MCCh-coated silk yarn compared with the untreated silk was observed. The rate of dye uptake at different temperatures onto silk yarn coated with MCCh was investigated. It was found that the adsorption rate constant and diffusion coefficient both increased with increasing temperature, as a result of a diffusion kinetically controlled process with a diffusion activation energy of 9.40 kJ mol À1 . This suggests that dye adsorption on silk yarn coated with MCCh is a physisorption process. The free energy change (ΔG ○ ), enthalpy change (ΔH ○ ) and entropy change for dye adsorption were also determined, and the negative values of ΔG ○ and ΔH ○ obtained indicated that the lac dye adsorption process is both spontaneous and exothermic. Coloration Technology Society of Dyers and Colourists 224

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With the rapid rate of SARS-CoV-2 Main protease (Mpro) structures deposition, a computational method that can combine all the useful structural features becomes crucial. This research focuses on the frequently occurring atoms and residues to find a generalized strategy for inhibitor design given a large amount of protein complexes from SARS-CoV in contrast to SARS-CoV-2 Mpro. By superposing large numbers of the ligands onto the protein template and grid box, we can analyse which part of the structure is conserved from position-specific interaction for both data sets for the development of pan-Mpro antiviral design. The difference in conserved recognition sites from the crystal structures can be used to determine specificity determining residues for designing selective drugs. We can display pictures of the imaginary shape of the ligand by unionising all atoms from the ligand. We also pinpoint the most probable atom adjustments to imitate the frequently found densities from the ligand atoms statistics. With molecular docking, Molecular Dynamics simulation, and MM-PBSA methods, a carbonyl replacement at the nitrile warhead (N5) of Paxlovid’s Nirmatrelvir (PF-07321332) was suggested. By gaining insights into the selectivity and promiscuity regions for proteins and ligands, crucial residues are highlighted, and the antiviral design strategies are proposed.

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