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A Quantum Chemical and Statistical Study of Benzoic Acid Derivatives with Inhibiting Tyrosinase Activity

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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.

Keywords: BENZOIC ACID DERIVATES; FACTOR ANALYSIS; HIERARCHICAL CLUSTER; QUANTITATIVE CALCULATION; TYROSINASE

Document Type: Research Article

DOI: https://doi.org/10.1166/jctn.2007.2417

Publication date: 2007-11-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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