Exploring the Supramolecular Features, Computational Studies, and Molecular Docking Studies of a Carbamate Schiff Base

Abstract

Abstract: In the carbamate Schiff base compound, the molecule is stabilized by intramolecular hydrogen bonding interactions along with π···π stacking and C–H···π contacts that lead to the molecule generating diverse supramolecular architecture. The fingerprint plots associated with Hirshfeld surface analysis indicate that the most important contributions for the crystal packing are from H⋯H/H⋯H (81.8%), H⋯O/O⋯H (7.5%), and H⋯N/N⋯H (1.9%) interactions. Furthermore, a computational study is performed to find the interaction energy between molecular pairs, and a description of the active site of the compound has been included. The study inferred the role of various types of interaction energies in stabilizing the molecular pair. Additionally, the carbamate Schiff base compound was tested as a possible inhibitor for a group of the SARS-CoV-2 proteins employing a molecular docking approach. Papain-like protease (PLpro) was shown to have the highest binding affinities. The carbamate Schiff base compound with PLpro’s docking score falls within the acceptable levels for a hit compound.