Prospects of Computer-Aided Molecular Design of Coumarins as Ecotoxicologically Safe Plant Protection Agents

Coumarins are secondary plant metabolites widely distributed in higher plants, bacteria, fungi, and sponges. This great structural diversity of these natural compounds and their synthesized derivatives enables their wide range of pharmacological activities, such as antioxidant; antibacterial; antifungal; anti-human immunodeficiency infection; anti-tubercular; and anti-cancer activities, which were very well reviewed previously. There are also many reports about their effectiveness against plant pathogenic pests (phytopathogenic fungi, bacteria, nematodes, and insects). These secondary metabolites protect environmental enemies and competing plants. However, there is still limited literature on coumarins’ practical applications in agriculture, as well as their effects on beneficial populations of soil organisms. This review summarizes recent knowledge about the effects of natural and synthesized coumarins on phytopathogens and beneficial populations of soil organisms. A separate section is dedicated to poorly reviewed computer-aided molecular design (CAMD) methods of agrochemicals. It also reviewed CAMD techniques to develop low-toxicity and environmentally safe pesticides. Despite the many positive effects of coumarins related to plant protection, they do possess properties harmful to the environment and health. These properties are described in the last section. Prediction of coumarin hazardous properties using a quantitative structure-activity relationship (QSAR) approach was also reviewed.