Spectroscopic, quantum computational investigation, light harvesting effect, In silco biological evaluations and molecular docking of novel pyrazole derivative - A potential anti-cancer agent

Abstract

The study's main objectives were to develop and synthesize hybrid pyrazole derivatives from 1,3-diphenyl-1H-pyrazole-4-carbaldehyde and assess their anticancer potential using molecular docking and DFT simulations. The DFT/B3LYP functional and 6-311+G (d, p) basis set were used to computationally describe the title chemical utilizing quantum mechanics method. Theoretical and experimental FT-IR studies were presented, and vibrational wavenumbers scaled. The research included a number of investigations, such as the examination of Frontier Molecular Orbital (FMO), the computation of the HOMO-LUMO energy gap, the Modeling of UV spectra using Time-Dependent Density Functional Theory (TD-DFT), and the assessment of Light Harvesting Efficiency (LHE). The properties of Natural Bond Orbital and Non-Linear Optical (NLO) were calculated. The title molecule's reactive sites were found using a multi-technical computational approach that included LOL for orbital distribution analysis, RDG analysis for examining non-covalent interactions and possible chemical reactivity hotspots, ELF for electron pairing and localization studies, charge transfer analysis for electron density shift examination, and MEP analysis for charge distribution mapping. Bioactivity evaluation indicated that the title molecule does conform to Lipinski's rule and is also quite good in terms of drug-likeness. Additionally, molecular docking investigations showed encouraging protein-ligand binding interactions, indicating that the substance has anticancer properties.