Activity of the rocuronium molecule and its derivatives: A theoretical calculation

Abstract

In the present work neuromuscular blocking rocuronium drugs were studied theoretically using the HF and B3LYP methods with the 3-21G, 6-31G, 6-311G, 6-31G (d, p) and CEP-31G basis sets. The transfer integrals (t) and the reorganization energies (λ) are calculated by applying the Marcus theory. The molecular and electronic properties such as molecular electrostatic potential (MEP) maps, partial state density (PDOS) spectrum and molecular orbitals (HOMO and LUMO) were presented. Molecular docking studies of rocuronium derivatives were performed for provided insights into the mechanism of action on ion channels that mediate rapid chemical neurotransmission at the neuromuscular junction. For the first time, it was found that the rocuronium molecule could be a good electron transfer material with respect to electron and hole reorganization energy values. The forbidden energy values of the rocuronium derivatives are at the range of −1.34 to −9.94 eV and in good agreement with the results for other signalling central nervous drugs.