*Corresponding Author: Johanan Christian Prasana, Department of Physics, Madras Christian College, Tamil Nadu, India.

Received: May 31, 2024; Published: June 19, 2024

Abstract

Abametapir is a dimethyl-bipyridine that has antifungal and antiviral activity. Optimised geometry and vibrational wavenumbers of Abametapir were obtained using the DFT calculations. VEDA was used to determine the vibrational assignments for each normal mode. TD-DFT technique was used to depict the theoretical UV-visible spectrum. HOMO-LUMO and Donor-Acceptor (NBO) interactions of Abametapir were also assessed. Nucleophilic and electrophilic regions were identified using the MEP map. ELF and LOL computations were used to determine the electron locations at bonding and antibonding sites. Based on the bioactivity assessment, Abametapir demonstrates satisfactory drug-like behaviour and satisfy with Lipinski's rule. Furthermore, A significant binding affinity between the title compound and the target proteins 1P30 (Adenovirus) and 1M17(Lung cancer) was found using Molecular Docking analysis.

Keywords: Abametapir; Lung Cancer; Adenovirus

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Citation

Citation: Johanan Christian Prasana., et al. “Optimized Structure, Spectroscopy Research, Reactive Site Analysis and Pharmaceutical Studies on Abametapir – a DFT Approach".Acta Scientific Pharmaceutical Sciences 8.7 (2024): 61-71.

Copyright

Copyright: © 2024 Johanan Christian Prasana., et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.