Phytochemical Evaluation, In Silico Binding Affinity, and In Vitro Antibacterial Activity of Volatile Oil from Leaves of Bambusa polymorpha

Bamboo shoots are a popular vegetable in the ethnic population of NE India. The study’s main objective is to identify the compounds available in the volatile oil of Bambusa polymorpha, to determine their binding affinity against different bacterial target proteins and in vitro antibacterial activity against bacterial strains with which compounds exhibit significant binding affinity. In light of this, the current study is designed to conduct GC-MS analysis to identify the compounds in the volatile oil fraction of B. polymorpha. Molecular docking studies of identified molecules were conducted against target proteins of Staphylococcus aureus, Escherichia coli, and the New Delhi Metallo(NDM)-beta-lactamase. The molecular docking and molecular dynamic (MD) simulation revealed that compounds BP_13 and BP_15 exhibited good binding affinity towards the target of DHFR of S. aureus. BP_13, BP_15, and trimethoprim (co-ligand) binding affinity with DHFR were –8.7, –10.0, and –7.5 kcal/mol, respectively. The in vitro activity of the extract against S. aureus was evaluated, and the MIC value was 250 μg/mL. The predicted ADME parameters of BP_13 and BP_15 are within the permissible range, and these compounds may be developed into more potential antibacterial agents.