ABSTRACT
Lipids play a vital role in the structural and cellular functions of mammalian cells. The alteration of lipid signaling results in various diseases like cardiovascular disease, neurological disorders, atherosclerosis, diabetes, and cancer. The understanding of ligand-target interaction is essential to search for novel lipid bioactive compounds. Moreover, the target identification gives an idea about the bioactive compound’s mechanism of action and its potential side effects. Recently, computational methods are used extensively for target identification. This process makes the drug discovery burden easy, fast, and less expensive. Various in silico techniques like molecular docking, molecular dynamics, network pharmacology, quantitative structure-activity relationships (QSAR), etc., are used to predict the interaction of drugs with 144particular target/s, prediction of biological activity and mechanism of action of drugs. The first part of the chapter briefly summarizes about bioactive lipids and their signaling. The role of computational techniques in the identification of bioactive lipid drugs and predictions of their pharmacokinetic and toxicokinetic profile are discussed in detail. Finally, current challenges and future perspectives of bioactive lipid drug discovery techniques are also discussed.
