Dihydroartemisinin Binds Human PI3K-Affinity Pocket and Forces Flat Conformation In P-loop MET: A Molecular Dynamics Study

IF 3.1 Q2 TOXICOLOGY Computational Toxicology Pub Date : 2023-06-01 DOI:10.1016/j.comtox.2023.100281
Omotuyi I. Olaposi, N. Oyekanmi, Metibemu D. Samuel, Iwegbulam G. Chiamaka, O. M. Olatunji, E. Agbebi, Falade C. Olufunke
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双氢青蒿素结合人PI3K亲和口袋并在P-环MET中强制平面构象的分子动力学研究
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来源期刊
Computational Toxicology
Computational Toxicology Computer Science-Computer Science Applications
CiteScore
5.50
自引率
0.00%
发文量
53
审稿时长
56 days
期刊介绍: Computational Toxicology is an international journal publishing computational approaches that assist in the toxicological evaluation of new and existing chemical substances assisting in their safety assessment. -All effects relating to human health and environmental toxicity and fate -Prediction of toxicity, metabolism, fate and physico-chemical properties -The development of models from read-across, (Q)SARs, PBPK, QIVIVE, Multi-Scale Models -Big Data in toxicology: integration, management, analysis -Implementation of models through AOPs, IATA, TTC -Regulatory acceptance of models: evaluation, verification and validation -From metals, to small organic molecules to nanoparticles -Pharmaceuticals, pesticides, foods, cosmetics, fine chemicals -Bringing together the views of industry, regulators, academia, NGOs
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