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A Computational (DFT) Study On The Anti-Malarial Drug: Lumefantrine
Version 1
: Received: 13 June 2023 / Approved: 14 June 2023 / Online: 14 June 2023 (03:28:53 CEST)
A peer-reviewed article of this Preprint also exists.
Kunduracioglu, A. A Computational (DFT) Study on the Anti-Malarial Drug: Lumefantrine. Appl. Sci. 2023, 13, 9219. Kunduracioglu, A. A Computational (DFT) Study on the Anti-Malarial Drug: Lumefantrine. Appl. Sci. 2023, 13, 9219.
Abstract
This study aims to investigate the spectroscopic and structural properties of the compound Lumefantrine which is important in pharmacology because of its anti-malarial effect. The structural and spectroscopic properties of this molecule such as bond lengths, bond angles, FT-IR and NMR spectra were handled computationally using a computational chemistry suite: Spar-tan’14. Both HF and DFT methods were used with different basis sets for the calculations. The re-sults calculated by the software were compared to experimental results from the literature. Both Computational and experimental results were exhibited as tables. Also some calculated results such as HOMO-LUMO boundary orbitals and electrostatic potential map, were given as graphics and pictures.
Keywords
Lumefantrine; Anti-malarial activity; Spectral analysis; HOMO-LUMO; Molecular structure
Subject
Chemistry and Materials Science, Theoretical Chemistry
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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