Delving into 5-Amino-3-(4-chlorophenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile ligand: Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV- Vis), reactivity (ELF, LOL and Fukui), NCI, molecular docking and in silico ADMET studies by experimental and DFT methods

This paper talks about the preparation, characterization (FT-IR, FT -Raman, elemental, UV - Vis spectral, 1 H NMR, and 13 C NMR analysis) and DFT studies of ACLIDPC have been carried out. To clarify the molecule ' s reactivity, the molecular electrostatic potential (MEP), Local (Fukui) and global (HOMO-LUMO) reactive descriptor surface were determined. NBO analysis has shown that charge transfer and the spreading out of electron density within the molecule. Topology (NCI, ELF and LOL) analysis is used for studying the intermolecular interactions in ACLIDPC. Molecular docking with proteins (4O9I, 2HI9, and 2ZA5) has revealed the biological action of the antiviral, antiasthmatic and insulin -inhibiting activities. Drug likeness, ADME/Tox and other physicochemical properties were also studied.