Structure-property relationship of two gamma-lactam derivatives: Hirshfeld surface analysis, DFT, and molecular dynamics simulations

Fan, Xue and Habbanakuppe D, Preetham and Rameshwari, Verma and Chandra and Lohith, T.N. and Sahana, Raju and Divakara, S. and Mohd Sajid, Ali and Hamad A., Al-Lohedan and Harsha, Ramakrishna and Kothanahally S., Sharath Kumar and Vivek Hamse, Kameshwar (2024) Structure-property relationship of two gamma-lactam derivatives: Hirshfeld surface analysis, DFT, and molecular dynamics simulations. Chemical Physics Letters, 857 (141725). ISSN 00092614

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Abstract

Complete structural and non-covalent interactions of 2a and 2b are examined by single crystal X-ray diffraction and computational studies. Hirshfeld surface analysis showed differences in the relative contribution of noncovalent interactions of 2a and 2b. Fingerprint plots recognize the major contribution of H…H contacts in 2a and 2b. Density functional theory using implicit solvation models, the energy gap of the frontier molecular orbitals found to be 4.624 eV in 2a and 4.264 eV in 2b. Docking studies predicted that 2a and 2b have suitable structures to target Human Topoisomerase II Alpha, which was further validated using MM/GBSA and MDSs studies.

Item Type:	Article
Uncontrolled Keywords:	DFT; Gamma-lactam; Hirshfeld surface analysis; Molecular docking
Subjects:	C Chemical Science > Chemistry
Divisions:	Department of > Chemistry
Depositing User:	Mr Eranna Library
Date Deposited:	21 Nov 2025 10:20
Last Modified:	21 Nov 2025 10:20
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17974

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