Molecular docking study was performed using Maestro Schrödinger suite 8.5 mainly on twenty nine phytoconstituents reported from the plant Aerva lanta for their antimicrobial potential. The crystal structure of protein data bank (PDB-ID: 3SRW) was obtained from RCSB (Research Collaboratory for Structural Bioinformatics) website. The ligands were obtained from the reported literature search of Aerva lanta plant. The top hits were analyzed for their binding affinity with the dihydrofolate reductase enzyme. The docking results revealed that rutin (Glide score: -11.75) exhibited better binding interaction to dihydrofolate reductase receptor.
Previous Article in event
Synthesis and immobilisation of 2-aminoimidazole derivatives on the organosilanised surface of Ti6Al4V alloy.Previous Article in session
Next Article in event
MOLECULAR DOCKING ANALYSIS OF Aerva lanata PHYTO CONSTITUENTS AS LEAD FOR MICROBIAL INHIBITORS
Published: 01 November 2016 by MDPI in The 20th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Keywords: Aerva lanata, Molecular docking, antimicrobial, dihyrofolate reductase