A Quantum Chemical and Statistical Study of Benzoic Acid Derivatives with Inhibiting Tyrosinase Activity
Abstract:The geometrical optimizations of 24 benzoic acid derivatives are performed at the RHF/6-31(d, p) level, The bond indices and atomic charge distribution are calculated by using natural bond orbital method (NBO). Factor analysis and hierarchical cluster are applied to analyze quantum chemical data. Four variables, which can tell the difference between activity and inactivity, are selected as having the most effective action in the inhibitory activity. Moreover, the results provide a theoretical foundation for synthesizing new inhibitory agents.
Document Type: Research Article
Publication date: 2007-11-01
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