SPECTROSCOPIC, ELECTRONIC PROPERTIES, REACTIVITY ANALYSES AND MOLECULAR DOCKING STUDIES OF THE BIOLOGICAL APPLICATION OF 4 NITROPHENYL CHLOROFORMATE ON LUNG CANCER TARGETS

Abstract

The 4-Nitrophenyl chloroformate(4NPCM) is a significant activated chloroformate compound with potential applications in synthesis of organic compounds and chemical biology. The present work is a combined experimental and theoretical study of 4-nitrophenyl chloroformate. The potential-energy surface was explored and the most stable molecular conformation was found using the optimized geometry obtained at the B3LYP/6 311++G(d,p) level of density functional theory. The vibrational properties of the compound were studied by experimental Fourier-transform infrared and Fourier-transform Raman spectroscopy. The observed spectral bands were assigned with the help of calculated vibrational frequencies, infrared intensities and Raman activities. Experimental and theoretical studies of the UV–Vis spectra of 4NPCM in different solvent media were carried out to study its electronic absorption properties. The frontier molecular orbital analysis was conducted to calculate the energy gap between the highest occupied and lowest unoccupied molecular orbitals, and to determine the chemical stability and reactivity of the compound. Additionally, the molecular electrostatic potential analysis was carried out to identify the reactive sites involved in possible intermolecular interactions. Moreover, molecular docking studies were performed against the selected lung cancer-related protein targets to study the binding mode and key ligand–protein interactions. The results give a detailed insight into the structure, vibrations, electronic, solvent dependent and molecular interaction properties of 4-nitrophenyl chloroformate, and support its further study in chemical and bio-molecular research.