Quantum chemical, spectroscopic and molecular docking investigations of potential pulmonary fibrosis drug methyl 2-chloro 4-iodonicotinate
PUBLISHED June 23, 2023 (DOI: https://doi.org/10.54985/peeref.2306p9633440)
Milton Franklin Benial. A1 , Pandi Meena. G1 , Mathavan Thangapandian1 , James Jebaseelan Samuel. E2
- N.M.S.S. Vellaichamy Nadar College
- Vellore Institute of Technology University
Conference / event
- International Conference on Nanoscience and Nanotechnology, February 2021 (Virtual)
- In this work, the methyl 2-chloro 4-iodonicotinate (MCIN) was investigated to study the structural, spectroscopic and electronic properties using density functional theory (DFT) quantum chemical calculations. The most stable structure of MCIN was optimized by DFT/B3LYP method with a LanLD2Z basis set. The optimized parameters and vibrational wavenumbers were determined. The vibrational task of the molecule was done by potential energy distribution calculations. The 13C NMR spectrum of the MCIN molecule was simulated by the Gauge-Invariant-Atomic Orbital method using a dimethyl sulfoxide solution and the isotropic chemical shift values of the molecule were calculated and observed. Ultraviolet-visible spectra were simulated and observed. The molecular docking analysis confirms that the title molecule can be used in drug design for the treatment of pulmonary fibrosis.
- Molecular docking, MCIN, DFT
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- Arul Dhas D, Hubert Joe I. Nonplanar property study of antifungal agent tolnaftatespectroscopic approach. Spectrochim Acta A: Mol Biomol Spectrosc. 2011;79:993-1003. doi:10.1016/j.saa.2011.04.011.
- No data provided
- No data provided
- Competing interests
- No competing interests were disclosed.
- Data availability statement
- The datasets generated during and / or analyzed during the current study are available from the corresponding author on reasonable request.
- Creative Commons license
- Copyright © 2023 Benial. A et al. This is an open access work distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.