Molecular Structure, Lattice Energy, Hirshfeld Surface and NCI-RDG Analysis, DFT Calculations, and In Silico Molecular Docking of an Imidazole Derivative

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Megrouss Y.; Salem Y.; Mansour A.; Benyahlou Z.D.; Kaas S.A.; Benaissi Hafida; Drissi M.; Chouaih A.

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Journal Paper

Paper Information

Journal: PHYSICAL CHEMISTRY RESEARCH Year:2024 | Volume:12 | Issue:4 Page(s): 975-990

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Title

Molecular Structure, Lattice Energy, Hirshfeld Surface and NCI-RDG Analysis, DFT Calculations, and In Silico Molecular Docking of an Imidazole Derivative

Author(s)

Keywords

Imidazole

Interaction energy

NCI-RDG

Critical Points

antiprotozoal activity

Abstract

This paper describes a comparative study concerning the molecule 1-methyl-2-[(E)-2-(4-methylphenyl) ethenyl]-4-nitro-1H-imidazole (EMENI). The study involved experimental analysis using high-resolution X-ray diffraction and DFT calculations using the B3LYP functional, along with the 6–311G(d, p) basis set. An accurate depiction of the molecular electron charge density distribution in the compound was achieved using Hansen and Coppens' multipolar model. The study also involved a topological analysis of the total electron density and the location of critical points of the bond, which helps in evaluating the molecular reactivity. Additionally, Hirshfeld surface (HS) and reduced density gradient (RDG) analyses were conducted to explore the specific intermolecular interactions responsible for the stiffness of the molecular arrangement in the compound's packaging. The analyses revealed that H. . . H interactions significantly influenced the intermolecular contacts, comprising 34. 3% of the total interactions as indicated by the 2D fingerprint plots. Furthermore, the study included an exploration of charge transfer and establishment of the electronic characteristics of EMENI through Frontier molecular orbitals (FMO) analysis and HOMO-LUMO energies. Finally, the current study involved an in-silico investigation using molecular docking to evaluate the biological activity of the compound studied. This investigation showed that the title compound exhibits exceptional antiprotozoal activity against Trichomonas.

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