The analysis is based primarily on the HOMO energy, the HOMO–LUMO energy gap (ΔE), ionization potential (IP), and electrophilicity index (ω), as only these parameters exhibit noticeable, albeit moderately significant, differences between compounds.
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Novel Pyrrole-Based Hydrazide–Hydrazones: Synthesis, In Vitro Evaluation of Antioxidant and Neuroprotective Activity, In Silico ADME, and DFT Studies
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