SARS-CoV-2 main protease (3CLpro) interaction with acyclovir antiviral drug/methyl-β-cyclodextrin complex: Physiochemical characterization and molecular docking

Tenofovir antiviral drug solubility enhancement with β-cyclodextrin inclusion complex and in silico study of potential inhibitor against SARS-CoV-2 main protease (Mpro)

“…A small initial weight loss of 6.5 %, up to 100°C, related to the loss of water. The effective degradation occurs in a fast process at approximately 326°C, whereas ∼62% weight loss occurs above 350°C in the later stage, which is associated with the decomposition of the macrocycles [46] . The TGA curve of the thermal decomposition of TFR exhibited two-mass loss steps starting from 85°C, the maximum mass loss rate was at 288 °C [10] .…”

“…The β-CD:TFR/SARS-CoV-2 (M Pro ) protease inhibitors showed the highest docking score (5563) and atomic contact energy (−198 kcal/mol) in the PatchDock calculations. Additionally, the FireDock calculations were used to determine the lowest global energy (-6.22 kcal/mol), attractive van der Waals energy (-10.27 kcal/mol), repulsive van der Waals energy (3.54 kcal/mol) to the global binding energy, and atomic contact energy (-9.84 kcal/mol) [46] . Binding contributions of important residues (PHE8, ALA7, PHE246, ASP295, MET6) from the active site or near the active site regions with ≥1.0 kcal/mol suggest a potent binding of the inhibitors [57] , [58] .…”

In-silico study: docking simulation and molecular dynamics of peptidomimetic fullerene-based derivatives against SARS-CoV-2 Mpro

“…Based on docking and dynamic simulation, the top five natural compounds (theaflavin, ginkgetin, hesperidin, withanolide D and psoralidin) were found to generate bingeing energy with M pro ranging from 10.04 to 7.55 kcal/mol (Patel et al 2022 ). As a result of the inclusion complex of the antiviral drug acyclovir and methyl-b-cyclodextrin (Mb-CD:AVR), SARS-CoV-2 Mpro also showed higher stability by generating a binding energy of − 21.67 kcal/mol (Mohandoss et al 2022 ). The investigated compounds in this study confirm that they produce higher SARS-CoV-2 M pro stability and lower binding energies compare to previous in-silico studies.…”

Exploring Brilliant Blue FCF Assembly with Beta Cyclodextrin, Characterizations and Applications in Biological Systems Using Physicochemical and Computational Methods

“…A very reliable Job's method was performed to determine the stoichiometry of the formed inclusion complex BBIC by Fluorescence study. [44] The Fluorescence intensity spectra of various sets of solutions of BB and β-CD solutions which were made with the mole-fraction variation of 0-1 (Table S8) were plotted at 298. showed that the maximum deviation at a molar fraction of 0.5 suggesting that the stoichiometry of the complex formed between BB and β -CD was in 1 : 1 agreement with a similar result of UV-visible spectroscopy.…”