A comprehensive electronic investigation of Bambuterol Hydrochloride (BMBH) was conducted to
explore its structural properties, adsorption behavior on graphene, molecular docking interactions,
and molecular dynamics perturbations. FT-IR and XRD characteristics were performed to support
the structural identity. Geometry optimization and theoretical calculations were carried out to study
the structural and electronic properties of BMBH. The nature of hydrogen and halogen bonding
interactions was analyzed using natural bond orbital (NBO) analysis, atoms in molecules (AIM)
theory, and Reduced Density Gradient (RDG) analysis. Additionally, electron localization function
(ELF) analysis provided deeper insights into the chemical bonding characteristics of BMB. Adsorption
locator modelling was involved to allow activated carbon-carriers for sustained and controlled drug
release, which helps maintain therapeutic drug levels in the body over time, reducing the frequency
of administration. Molecular docking analysis was performed to assess the interaction of BMBH with
key biological targets, revealing its potential pharmacological relevance. The inhibitory interaction
of BMB with the butyrylcholinesterase enzyme, which is a major cause of dementia and Alzheimer’s
disease, has been investigated based on molecular modelling. In addition to that the interaction
between BMB and Human Serum Albumin (HSA) was assessed using molecular Docking and Molecular
dynamics studies to investigate its transportation and bioavailability. Additionally, molecular dynamics
simulations were employed to evaluate the structural perturbations and dynamic behaviour of the
BMBH/graphene and BMB/target complexes over time. The study offers a detailed understanding
of the electronic and interactional properties of BMB, contributing to its potential applications in
nanomaterial-based drug delivery and therapeutic interventions.
Keywords BMBH drug, Computational study, DFT calculations, Graphene adsorption, Molecular docking,
Dynamic simulation