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Abstract
In the present study, 5-Acetyl-2,4-Dimethyl-1H-Pyrrole-3-Carboxylic acid (ADPC) were characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis, and NMR techniques. The optimized geometrical parameters and vibrational frequencies are assigned of based on Potential Energy Distribution (PED) calculation. DFT calculations were carried out. The experimental spectral values were in good agreement with the values calculated by the DFT. The Frontier molecular orbitals (FMOs) were carried out to study the energy gap and other related molecular properties. Ultraviolet-visible spectrum was simulated and observed. The charge delocalization and stability of title compound were studied using natural bond orbital analysis. Fukui function and molecular electrostatic potential (MEP) analysis predict the sites favorable for electrophilic and nucleophilic attack. Molecular docking analysis was performed against the B-Raf, Interleukin-13, HIV GP41, and Plasmepsin I protein receptors. The ADPC ligand shows a good degree of inhibition against melanoma caused by B-Raf genes. As a result, current research is paving the way for the development of new drugs to treat skin cancer.
Acknowledgments
The authors thank the college management for their encouragement and permission to carry out this work. The SAIF, IIT-Madras shall be duly acknowledged for recording the FT-IR, FT-Raman, and UV-Vis spectra of the sample.
Author contributions
A. Kavi Bharathi: theoretical calculations, molecular docking analysis, writing- original draft preparation; S. Christopher Jeyaseelan: result analysis, editing, and reviewing; Shamima Hussain: Analysis of results and reviewing; A. Milton Franklin Benial: result analysis, supervision, writing- reviewing, and editing.
Disclosure statement
No potential conflict of interest was reported by the author(s).