X-ray structural analysis, quantum chemical computations, molecular docking, and molecular dynamics simulations of Diethyl 5’-amino-3,3-dibromo-2,6-dicyano1,2,3,4-tetrahydro-1,1.3,1-terphenyl 2,4-dicarboxylate

Geetha, D․ V․ and Harisha, A․ S․ and Karthik, V․ and Chandana, S․ N․ and Kavitha, H․ D․ and Lakshminarayana, B․ N․ and Sridhar, M․ A. (2026) X-ray structural analysis, quantum chemical computations, molecular docking, and molecular dynamics simulations of Diethyl 5’-amino-3,3-dibromo-2,6-dicyano1,2,3,4-tetrahydro-1,1.3,1-terphenyl 2,4-dicarboxylate. Journal of Molecular Structure, 1351. p. 144142. ISSN 0022-2860

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Abstract

Weak noncovalent forces like hydrogen bond interactions, centroid-centroid interactions, and π…π interactions are the important scaffolds of the various biological systems. An understanding of mutual influence of these noncovalent forces play a pivotal role in the field of crystal engineering, molecular docking, and molecular dynamics etc. X-ray crystal structure study of the title compound (ASH) reveals the space group, geometrical parameters, hydrogen bond interactions, and π…π interactions which are involved in the supramolecular assembly of the crystal. Hirshfeld surface analysis has been carried out to explore the noncovalent interactions which are responsible for crystal packing quantitatively. Electronic properties of the compound were investigated through quantum computational method of density functional theory (DFT). In silico studies were carried out to delve into the binding pattern of the ASH compound against SARS-CoV-2 protein using molecular docking. The compound exhibited a good binding score of -9.1 kcal/mol, which indicates that it can be used as a potential inhibitor of SARS-CoV-2. Further, we carried out molecular dynamics simulations, which reveals the stability of the protein-ligand complex over the simulation period.

Item Type:	Article
Uncontrolled Keywords:	Crystal structure, Hirshfeld surface, DFT, MEP, Molecular docking, Molecular dynamics simulation
Subjects:	C Chemical Science > Chemistry
Divisions:	Department of > Physics
Depositing User:	C Swapna Library Assistant
Date Deposited:	12 Nov 2025 05:24
Last Modified:	12 Nov 2025 05:24
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17910

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