Computational discovery of bioactive flavonoids from Ziziphus mauritiana via integrated ADME prediction, molecular docking, DFT calculation and molecular dynamics simulation

Xudong Zhu; Pengyan Chang; Huini Wu; Miaohong Wu; Fan Jiang

doi:10.1038/s41598-026-64256-7

Computational discovery of bioactive flavonoids from Ziziphus mauritiana via integrated ADME prediction, molecular docking, DFT calculation and molecular dynamics simulation

X Xudong Zhu P Pengyan Chang H Huini Wu M Miaohong Wu F Fan Jiang (State Key Laboratory of Advanced Environmental Technology, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences)

View Original

APA MLA Chicago BibTeX RIS

Article Details

Journal Scientific Reports

Volume / Issue Vol. 1, Issue 1

Published July 27, 2026

DOI 10.1038/s41598-026-64256-7

ISSN 2045-2322

Publisher Nature Portfolio

Journal Info

Scientific Reports

Nature Portfolio

ISSN: 2045-2322 Open Access Life Sciences

Authors (5)

X

Xudong Zhu

P

Pengyan Chang

H

Huini Wu

M

Miaohong Wu

F

Fan Jiang

State Key Laboratory of Advanced Environmental Technology, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences

Computational discovery of bioactive flavonoids from Ziziphus mauritiana via integrated ADME prediction, molecular docking, DFT calculation and molecular dynamics simulation

Article Details

Journal Info

Authors (5)

Related Articles from this Journal

AI models of unstable flow exhibit hallucination

The MCAA-YOLO + XPBI integrated model provides a hybrid intelligent measurement method for predicting the body weight of Hu sheep

Application of iron nano-biofertilizers as a sustainable approach to enhance growth and micronutrient uptake in soybean

Adolescents’ status-dependent public and private conformity to prosocial and antisocial decisions in a public goods game

An explainable hierarchical capsule network framework for supporting expert sensory evaluation of herbal medicines with natural language generation