In-silico and In-vitro screening of phytoconstituents from Cassia absus as potential inhibitors of MraY/MurG - the key bacterial cell wall biosynthesis enzymes

Abstract

The plant based biological active compounds/products have potential of significant antimicrobial activities through their interference with define metabolic pathways. Inhibiting cell wall biosynthesis and regulation is a key strategy for developing antibacterial drugs. The quantitative structure activity relationship between constituents of the enzymes was analyzed using molecular docking studies followed by the analysis of the binding pocket and interaction between different enzyme using. Furthermore, the ADMET screening was carried out to study their pharmacophore and toxicity potential for their putative role as drug molecule. The effectiveness of these phytochemicals as possible therapeutic molecules was investigated by preparing methanolic extracts from Cassia seeds and assessing their antibacterial and minimum inhibitory concentration (MIC) activities. The present study is an attempt to understand how phytochemicals derived from Cassia absus seeds as potential inhibitors of two key enzymes, which are the key regulators of bacterial cell wall biosynthesis.