Spectroscopic behaviours of a newly synthesized benzimidazole probe (EBINP) with native and denatured bovine serum albumin supported by docking and molecular dynamics

Abstract

Benzimidazole ring-containing fluorescent probes were strategically designed and synthesized. Ethyl 3-(2-(1H-benzo[d]imidazol-2-yl) naphthalen-1-yl) propanoate (EBINP) was selected as a potential probe owing to its maximum fluorescent intensity. The spectroscopic properties of EBINP, including its steady-state and time-resolved behaviours, were investigated across various solvent media. The interactions of EBINP with native and denatured bovine serum albumin (BSA) were investigated. The denaturation of BSA upon the addition of sodium dodecyl sulphate (SDS) was studied spectroscopically. Additionally, molecular docking and molecular dynamics simulations were conducted to elucidate the interaction between EBINP and BSA. The binding locations of EBINP and the interacting amino acid residues of BSA were identified. It was found that EBINP binds strongly to BSA primarily through strong van der Waals interactions, with additional support from hydrogen bonding. The binding and quenching constants of the EBINP–BSA complex were determined spectroscopically, which corroborated well with the simulation results. Furthermore, the potential of EBINP as a metal ion sensor for Fe³⁺ was demonstrated.