Experimental and theoretical study on supramolecular encapsulation of molnupiravir by Cucurbit[7]uril: A potential formulating agent for COVID-19

Global propagation of the Novel Coronavirus Diseases-2019 (COVID-19) outbreak threatens the scientific community's ability to develop and learn effective SARS-CoV-2 treatment methods. Most of the current therapeutics have some form of side effects to treat COVID-19. The requirement for new medications emerges as a consequence of the evolution of new strain such as EG.5.1. Remdesivir, Molnupiravir, Favipiravir, Ribavirin, Baricitinib, Camostat, and other pharmaceuticals have been used to treat patients with COVID-19, among which only Molnupiravir was a novel synthesized agent while the rest were all repurposed medications. However, the side effects from these medications, such as vomiting, diarrhea, dizziness etc., necessitate immediate medical attention. To decrease the toxicity of some medications and increase their efficacy, cyclic macromolecules such as alpha/beta-Cyclodextrin or Cucurbit[n]uril (n = 6-8) can play an important role by forming host-guest complexes. The drugs were coupled with several host molecules in the current investigation to examine their effectiveness against SARS-CoV-2 proteins via a molecular docking study, which revealed that Cucurbit[7]uril-molnupiravir had superior performance against SARS-CoV-2. The inclusion complex was synthesized and characterized via different characterization techniques to prove the formation of stable 1:1 complex. Furthermore, DFT studies also validate our experimental observations.