TY - JOUR
T1 - Differences in the local anaesthesia effect by lidocaine and bupivacaine based on free energy analysis
AU - Falcón-González, José Marcos
AU - Cantú-Cárdenas, Lucía Guadalupe
AU - García-González, Alcione
AU - Carrillo-Tripp, Mauricio
N1 - Publisher Copyright:
© 2022 Informa UK Limited, trading as Taylor & Francis Group.
PY - 2022
Y1 - 2022
N2 - Lidocaine and bupivacaine are local anaesthetics used clinically to numb tissue in a specific area. The anaesthetic effect of lidocaine starts twice as fast as bupivacaine, although it lasts half as long or less. It is still unclear why there is an offset of action and different numbing effect duration between these two drugs. In this work, we investigate the thermodynamic cause of such a difference on the anaesthetic effects of the ionised forms of lidocaine and bupivacaine. We applied the Membrane Multi-Phase Solvation Model (MMPSM) to estimate the free energy and partition coefficient of transferring the drugs from the aqueous environment to the membrane interior. The thermodynamic analysis shows that lidocaine diffuses into the membrane faster (higher probability), but bupivacaine takes longer to diffuse outside the membrane (lower probability). These results provide a plausible explanation of the differences in the anaesthesia onset and duration.
AB - Lidocaine and bupivacaine are local anaesthetics used clinically to numb tissue in a specific area. The anaesthetic effect of lidocaine starts twice as fast as bupivacaine, although it lasts half as long or less. It is still unclear why there is an offset of action and different numbing effect duration between these two drugs. In this work, we investigate the thermodynamic cause of such a difference on the anaesthetic effects of the ionised forms of lidocaine and bupivacaine. We applied the Membrane Multi-Phase Solvation Model (MMPSM) to estimate the free energy and partition coefficient of transferring the drugs from the aqueous environment to the membrane interior. The thermodynamic analysis shows that lidocaine diffuses into the membrane faster (higher probability), but bupivacaine takes longer to diffuse outside the membrane (lower probability). These results provide a plausible explanation of the differences in the anaesthesia onset and duration.
KW - BC: bupivacaine
KW - LA: local anaesthetic
KW - LC: lidocaine
KW - MD: moleculardynamics
KW - MMPSM: membrane multi-phase solvation model
KW - Thermodynamic integration
KW - membrane model
KW - membrane-molecule interactions
UR - http://www.scopus.com/inward/record.url?scp=85127113428&partnerID=8YFLogxK
U2 - 10.1080/08927022.2022.2053118
DO - 10.1080/08927022.2022.2053118
M3 - Artículo
AN - SCOPUS:85127113428
SN - 0892-7022
VL - 48
SP - 745
EP - 751
JO - Molecular Simulation
JF - Molecular Simulation
IS - 9
ER -