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An Approach towards the Quantitative Structure–Activity Relationships of Caffeic Acid and its Derivatives

Caffeic acid and its derivatives are already known to possess a wide range of biological activities. We have developed quantitative structure–activity relationships (QSARs) for different series of caffeic acid derivatives (including caffeic acid) in order to understand the chemical–biological interactions governing antitumor activity against six different tumor cell lines, nitric oxide production, anti‐HIV and enzymatic activities, and binding affinity to the lck domain. QSAR results have shown that the different activities of caffeic acid and its derivatives are largely dependent on their hydrophobicity or molar refractivity, with a bilinear correlation being the most important.