Homology modeling and molecular dynamics based insights into Chalcone synthase and Chalcone isomerase in Phyllanthus emblica L.

Chalcone synthase (CHS) and chalcone isomerase (CHI) plays a major role in the biosynthesis of flavonoid in plants. In this study, we made extensive bioinformatics analysis to gain functional and structural insight into PeCHS and PeCHI proteins. The phylogenetic distribution of PeCHS and PeCHI genes encoding proteins demonstrated the close evolutionary relationship with different CHS and CHI proteins of other dicot plants. MicroRNA target analysis showed miR169n and 3p miR5053 targeting PeCHS gene while miR169c-3p and miR4248 are targeting PeCHI gene, respectively. Three-dimensional structural models of PeCHS and PeCHI proteins were elucidated by homology modeling with Ramachandran plots showing the excellent geometry of the proteins structure. Molecular docking revealed that cinnamoyl-coa and naringenin chalcone substrates are strongly bound to PeCHS and PeCHI proteins, respectively. Finally, molecular dynamics (MD) simulation for 30 ns, further yielded stability checks of ligands in the binding pocket and behavior of protein complexes. Thus MD simulation and interaction fraction analysis showed the stable conformation of PeCHS and PeCHI proteins with their respective substrates during theee simulation. Our study provides first-hand structural prospective of PeCHS and PeCHI proteins towards understanding the mechanism of flavonoid biosynthetic pathway in P. emblica. © King Abdulaziz City for Science and Technology 2020.