Objective: The aim of the study is to perform a computational study consisting of molecular docking for polyphenols subjected to in silico studies to identify a new lead for antimicrobial activity which has been reported yet or not been used yet.
Methods: The Schrödinger Maestro 11.3 performed molecular docking of the enzyme FabH (β-ketoacyl-acyl carrier protein synthase III) (PDB ID: 5BNR) with polyphenol. The targeted compounds were docked against FabH enzyme and also evaluated for MM-GBSA and ADMET analysis.
Results: The top hits shows remarkable results and good binding interactions with a pocket of the enzyme. The best binding score are as-8.6 (kcal/mol) of Geniestein,-8.579 (kcal/mol) of 4-naphthoquinone,-7.651(kcal/mol) of Pelargonidin. All the targeted compounds were found in the given limits of ADMET parameters. They also showed good free-binding energy.
Conclusion: The computational study reveals that the targeted polyphenols show good binding interactions and are also compatible with ADMET parameters. So, with this, we can conclude that the reported polyphenols can be potent against bacterial infection. In the future, if we derivatized these polyphenols with different substitutions, it can also lead to a potential drug moiety against bacterial infection
