Chapter 16 - Analyzing the interaction of synthetic inhibitors with phospholipases through in silico methods

Abstract

Different classes of phospholipase play a vital role in various biological processes such as fertilization, defense against bacteria, and cell signaling. Increased level of phospholipase is associated with different diseases such as cancer, inflammatory disease, atherosclerosis, diabetes, respiratory disorders, and autoimmune diseases. Phospholipases act as a drug target for designing synthetic inhibitors using an in silico approach. Phospholipase present in snake venom acts as a major drug target to weaken the venom's toxicity effect on victims. In silico methods such as docking and simulation studies were used to identify and select the phospholipase inhibitors from different databases. Moreover, peptide inhibitors available for snake venom PLA2 were utilized to derive human sPLA2-specific peptide inhibitors through computational methods. Binding affinity of various inhibitors such as peptide inhibitors, oxoamide, oxoester, and fluoroketones with phospholipase were analyzed through in silico methods. This chapter focuses on discussing the role of in silico methods in designing synthetic inhibitors and analyzing their interaction with human sPLA2, snake venom PLA2, PLC, PLD, cPLA2, and iPLA2.