Exploring binding potential of two new indole alkaloids from Nauclea officinalis against third and fourth generation EGFR: druglikeness, in silico ADMET, docking, DFT, molecular dynamics simulation, and MMGBSA study.
Nat Prod Res
; : 1-8, 2024 Jan 11.
Article
en En
| MEDLINE
| ID: mdl-38206888
ABSTRACT
This study investigates the anti-cancer potential of recently discovered indole alkaloids from Nauclea Officinalis against third and fourth-generation EGFR mutations using computational tools. Through ADMET profiling, druglikeness prediction, docking, and simulations, we assessed their pharmacokinetics, binding interactions, and stability. Promising druglikeness and binding affinity were observed, particularly for (±)-19-O-butylangustoline, which demonstrated stronger binding against both EGFR mutants. MD simulations confirmed stable interactions, with (±)-19-O-butylangustoline exhibiting the highest stability. These findings highlight these indole alkaloids as potential anti-cancer agents, with (±)-19-O-butylangustoline warranting further optimisation for therapeutic development. This study informs their potential through insights into molecular properties and binding energetics.
Texto completo:
1
Colección:
01-internacional
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
Nat Prod Res
/
Nat. prod. res. (Online)
/
Natural product research (Online)
Año:
2024
Tipo del documento:
Article
País de afiliación:
India