Computer design of trans-stilbene derivatives with pronounced anti-inflammatory activity and low toxicity

Abstract

Using models developed for predicting the anti-inflammatory activity of nonsteroidal anti-inflammatory drugs (NSAIDs) and their selectivity in inhibiting isomeric forms of cyclooxygenases, the structure of resveratrol has been analyzed for the presence of fragments that influence negatively the anti-inflammatory activity. Based on this analysis, five potential NSAIDs with modified resveratrol structures that possess pronounced anti-inflammatory activity and low toxicity are proposed. These compounds are recommended for synthesis and in vitro and in vivo investigations.