Quantum chemical, spectroscopic and molecular docking investigations of potential pulmonary fibrosis drug methyl 2-chloro 4-iodonicotinate

发表日期 June 23, 2023 (DOI: https://doi.org/10.54985/peeref.2306p9633440)

未经同行评议

1^st Place Peeref Competition

作者

Milton Franklin Benial. A¹ , Pandi Meena. G¹ , Mathavan Thangapandian¹ , James Jebaseelan Samuel. E²

1. N.M.S.S. Vellaichamy Nadar College
2. Vellore Institute of Technology University

会议/活动

International Conference on Nanoscience and Nanotechnology, February 2021 (虚拟会议)

海报摘要

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.

关键词

Molecular docking, MCIN, DFT

研究领域

Physics

参考文献

1. Jamroz MH. Vibrational Energy Distribution Analysis VEDA 4.0 Program. Warsaw; 2004.
2. Morris GM, Goodsell DS, Halliday RS, et al. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. J Comput Chem. 1998;19:1639-1662.
3. 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.

基金

暂无数据

补充材料

暂无数据

附加信息

利益冲突

No competing interests were disclosed.

数据可用性声明

The datasets generated during and / or analyzed during the current study are available from the corresponding author on reasonable request.

知识共享许可协议

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.