Theoretical Study of the Electronic Structure of Bupivacaine and Lidocaine as Local Anesthetic Agents
DOI:
https://doi.org/10.37375/sjfssu.v5i1.2573Keywords:
Lidocaine, Bupivacaine, Theoretical calculation, DFT calculationsAbstract
Local anesthetics are widely used pharmaceuticals with numerous therapeutic effects that bind or inhibit other substances that bind to the beta2-adrenergic receptor (beta2 ARs). It was assumed there was a correlation between alkyl chain size of anesthetics and the degree of beta2 AR inhibition required. The findings of this research would utilize quantum computational methods, with special emphasis on DFT and TD-DFT, to study the structural and electronic properties of local anesthetics bupivacaine (B) and lidocaine (L). Important electronic parameters determined include ELUMO and EHOMO, dipole moment (μ), electronegativity (χ), electron affinity (A), chemical hardness (η), chemical softness(S), and ionization potential (I). All these parameters are very significant in understanding the reactivity and interaction of these molecules with biological systems.
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