Hydration effects on molecular structure, vibrational, electronic properties, drug-likeness analysis, molecular docking, and molecular dynamics studies of (Z)-3-(2-oxo-2-phenylethylidene)indolin-2-one

This study examines how solvation models, including COSMO, CPCM, PCM, and SMD, affect the conformations, molecular structure, vibrational behaviors, and electronic properties of the (Z)-3-(2-oxo-2-phenylethylidene) indolin-2-one (Z3-2O2PEI) molecule within the framework of the B3LYP/cc-pVTZ model chemistry, along with its potential effectiveness as a drug for treating COVID-19. The most stable molecular conformation of the studied co & ugrave;pound was identified in the presence of the COSMO solvent. The theoretical vibrational frequencies matched the experimentally observed FT-IR and Raman data. Solvent influences on the UV-vis spectra of Z3-2O2PEI revealed electronic transitions from n to pi * and pi to pi* orbitals, along with evidence of intermolecular charge transfer (ICT) supported by analyses of Frontier Molecular Orbitals (FMO) and Natural Bond Orbitals (NBO). The examinations of Mulliken atomic charge distributions and molecular electrostatic potential surfaces reveal the electrophilic and nucleophilic sites of the molecule under study. Non-covalent Interaction (NCI) analysis confirmed the presence of steric effects and Van der Waals interactions within the compound. According to molecular docking studies, the Z3-2O2PEI molecule exhibits significant binding affinity for PLpro, pro , a protein targeted in COVID-19 treatment. This finding is supported by subsequent molecular dynamics analysis, validating the docking results.