Akademik Veri Yönetim Sistemi
Journal of Molecular Liquids, cilt.456, 2026 (SCI-Expanded, Scopus)
Mycophenolate mofetil (MMF) and its active metabolite, mycophenolic acid (MPA),are widely used immunosuppressive agents with emerging relevance in anticancer applications. In this work, their molecular characteristics were examined through a combined experimental and computational approach to better understand their physicochemical behavior and biological interaction profiles. UV–Vis absorption spectra recorded in DMSO, chloroform and ethanol showed excellent agreement with time-dependent DFT predictions, validating the reliability of the computational model. Geometry opitmization and electronic-structure analyses were performed using the B3LYP/SDD level of theory supported by ELF, LOL, and RDG topological descriptors to elucidate electron localization, delocalization, and non-covalent interactions. Frontier molecular orbital and global reactivity descriptors revealed distnict nucleophilic and electrophilic tendencies for MMF and MPA, respectively. Docking against key therapeutic targets VEGFR-2, ERK2, and TNFR1 demonstrated meaningful binding affinities through hydrogen bonding and hydrophobic interactions, with MPA showing relatively stronger interactions with VEGFR-2 and ERK2, while MMF displayed enhanced affinity for TNFR1. This study reveals how ligand coordination and metal identity systematically modulate the electronic structure of Au6, Ag6, and Cu6 clusters, with Cu6-based complexes showing the greatest reductions in the energy gaps and hardness, thereby enhancing their chemical reactivity. Overall, the combined spectroscopic, quantum-chemical, docking and molecular dynamics results provide a comprehensive moleculear-level understanding of MMF and MPA, supporting their continued exploration in immunosuppressive and anticancer drug development.