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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)

1st Place Peeref Competition


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

Conference / event

International Conference on Nanoscience and Nanotechnology, February 2021 (Virtual)

Poster summary

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

Research areas



  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.


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Additional information

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.
Benial. A, M., Meena. G, P., Thangapandian, M., Samuel. E, J. Quantum chemical, spectroscopic and molecular docking investigations of potential pulmonary fibrosis drug methyl 2-chloro 4-iodonicotinate [not peer reviewed]. Peeref 2023 (poster).
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