Mutational analysis of microbial hydroxycinnamoyl-CoA hydratase-lyase (HCHL) towards enhancement of binding affinity: A computational approach

摘要

Graphical abstractDisplay OmittedHighlights?Catalytic core of hydroxycinnamoyl-CoA hydratase-lyase (HCHL) was mutated.?Structure of mutated enzymes are confirmed with molecular dynamics (MD), RMSD, RMSF, DCCM and PCA.?Docking studies were performed between different mutants of HCHL and feruloyl-CoA.?Mutants has better affinity towards substrate due to formation of hydrogen bond.?Hydrogen bond formation might responsible for dissociation of vanillin from feruloyl-CoA.AbstractImproving the industr