Title:Exploring the Supramolecular Features, Computational Studies, and
Molecular Docking Studies of a Carbamate Schiff Base
Volume: 21
Issue: 7
Author(s): Sibel Demir Kanmazalp*, Necmi Dege, Nabajyoti Baildya and Suman Adhikari*
Affiliation:
- Naci Topçuoğlu Vocational High School, Biomedical Device Tecnology Program, Gaziantep University, 27600, Gaziantep,
Turkey
- Department of Chemistry, Govt. Degree College, Dharmanagar, Tripura(N), 799253, India
Keywords:
Supramolecular architectures, Schiff base, Hirshfeld surface analysis, computational study, molecular docking study, carbamate.
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
HH/HH (81.8%), HO/OH (7.5%), and HN/NH (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.