Cellulose acetate phthalate (CAP) as an adjuvant for the treatment of severe acute respiratory syndrome coronavirus type 2: A molecular docking study

Abstract

Experts are still very worried about the COVID-19 pandemic that the SARS-CoV-2 outbreak produced a year later. Unexpectedly, the primary protease is a significant target because of its role in viral transmission. There is currently little substantial evidence pertaining to the off-label applications of pharmaceutical adjuvants. An industrial polymer called cellulose acetate phthalate, or CAP as it is more often known, is utilized in the enteric coating of tablets and capsules. In several studies, it has been shown that CAP possesses anti-HIV properties via the co-receptor site. As a consequence, an in-silico method was used in the present investigation to assess CAP's efficacy against the protease Mpro of SAR-primary CoV-2. Auto Dock was used to test a few CAP compounds against SAR-CoV-2, and Discovery Studio Visualizer was used to create 3D and 2D interaction photos. The binding energies for CAP were 3.05 kcal/mol, 3.78 Cellulose acetate phthalate (CAP) as an adjuvant for the treatment of severe acute respiratory syndrome coronavirus type 2: A molecular docking study Section A-Research paper ISSN 2063-5346 5983 Eur. Chem. Bull. 2023, 12 (Si6), 5982 5993 kcal/mol, and 3.01 kcal/mol for site-specific docking, blind docking, and docking with a N3 inhibitor, respectively. It was also possible to view how the amino acids interacted with the CAP structure using the discovery studio visualizer. Intriguingly, the results from the discovery studio visualizer showed that it established H-bonds with Mpro residues, TYR37, TYR101, and LYS100 during blind docking, and with LYS88, TYR101, and LYS100 during site-specific docking. More research is required to establish CAP's synergistic effectiveness as an anti-viral agent, but the findings indicated that it binds to allosteric sites non-competitively and that it may function in conjunction with other anti-viral drugs.