Computational Studies on the Interactions of Ionic Liquids with MPRO of SARS Cov 2 and Insulin Dimer

Abstract

Ionic liquids (ILs) are employed in a variety of biochemical and medicinal processes. Here, an attempt was made to comprehend the function of ILs from the viewpoints of protein stability and implications for drug administration. Multifarious computational approaches were involved to scrutinize the stabilization of proteins. The imidazolium IL model was examined in conjunction with AAs to comprehend the protein stabilization. Subsequently, the order of interaction strengths between ImH+ and AAs are Phe lt Trp ~ Tyr. Compared to the unstructural regions, the structural zones of AAs exhibited stronger interactions with the ImH+. Likewise, the structural stability of protein-L was impacted with the inclusion of ImH+. Besides, biocompatible cholinium-based ILs and natural compounds were screened with Mpro of SARS-CoV-2. Meanwhile, the inhibition activity was confirmed by calculating the stability of Mpro-natural compounds and Mpro-ILs. Further, MD simulations were employed for investigating the structural stability of Mpro newline