Extensive electronic investigation of BMBH structure and adsorption locator on graphene with molecular dynamics of human serum albumin interaction

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.