In-silico antibacterial activity of active phytocompounds from the ethanolic leaves extract of Eichhornia crassipes (Mart) Solms. against selected target pathogen Pseudomonas fluorescens

Abstract

The computational drug designing is the principal streamline to evaluate the affinity of small molecules toward specific targets that unveils a potential to disparage the consumption of time in industries with the combination of computational, biological and chemical knowledge. In-silico approaches in drug development play a key role to reconnoitre molecular aspects of targeting specific proteins through various tools and softwares, and analyzing the bioactivities and inhibitory effects across mechanisms underlying for treatment of several chronic diseases. The main aim of the study is to identify the phytocompounds with antibacterial properties from the ethanolic leaves extract of Eichhornia crassipes and also to find the inhibitors of AprX enzyme through molecular docking. GC-MS was performed for the ethanolic leaves extract of Eichhornia crassipes. Various phytochemical compounds were identified through GCMS. The identified compounds are 17-Pentatriacontene, Dibutyl phthalate, Octasiloxane, Stigmasterol and 1-Monolinoleoylglycerol trimethylsilyl ether. These compounds were in silico screened against AprX enzyme as a target protein for the antibacterial activity through docking studies. The binding energy is evaluated through docking studies of the ligand with the target protein. The interactions of the phytocompound with the amino acid residues of the AprX enzyme showed high affinity with in the active site binding pocket. These Phytochemical compounds have a high docking score and glide energy. Results of our study suggested that these phytochemical compounds can be considered as strong inhibitors for AprX enzyme and possess potential medicinal values with anti-microbial properties.