Quantum chemical, spectroscopic and molecular docking investigations of potential pulmonary fibrosis drug methyl 2‐chloro 4‐iodonicotinate. Issue 2 (17th November 2022) - Pandimeena, G.
Abstract: 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 13 C 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 pharmaceutical activity was predicted using frontier molecular orbital and natural bond orbital analysis. The reactive sites of the MCIN molecule were determined using Mulliken atomic charge distribution, molecular electrostatic potential surface and the local reactivity analysis. The molecular docking analysis confirms that the title molecule can be used in drug design for the treatment of pulmonary fibrosis. Abstract : (a) The NMR shielding surfaces of the MCIN molecule; (b) Molecular electrostatic potential surface of the MCIN molecule.