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

• It was obtained that the different phytoconstituents has strong binding affinity for both the enzyme and they show a strong interaction with the amino acids involved in the formation of catalytic and active site of the enzymes. • Further it was observed that majority of the phytoconstituents fall within the range of various pharmacophore parameters and follows the Lipinsk’s rule of 5. ADMETSAR. • The toxicity analysis reveals that all of the phytoconstituents are non-carcinogenic and are describing as nontoxic for human consumption. 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.