A DFT and molecular docking study of xerantholide and its interaction with Neisseria gonorrhoeae carbonic anhydrase
MM Nyambe, EF Archibong, KC Chinsembu - Computational Biology and …, 2022 - Elsevier
Xerantholide is a sesquiterpene lactone that has anti-gonorrhea and anti-plasmodium
activities. We present gas-phase electronic structure calculations of the equilibrium
geometry of xerantholide, its adiabatic electron affinity (AEA), adiabatic ionization energy
(AIE) and the energy barrier (Δ E‡) connecting the lowest energy conformers of the
sesquiterpene. The computations were performed with the B3LYP, M06-2X and ωB97xd
variants of the density functional theory (DFT) in conjunction with large basis sets. With the …
activities. We present gas-phase electronic structure calculations of the equilibrium
geometry of xerantholide, its adiabatic electron affinity (AEA), adiabatic ionization energy
(AIE) and the energy barrier (Δ E‡) connecting the lowest energy conformers of the
sesquiterpene. The computations were performed with the B3LYP, M06-2X and ωB97xd
variants of the density functional theory (DFT) in conjunction with large basis sets. With the …
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