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

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational Toxicology Computer Science-Computer Science Applications

CiteScore

5.50

自引率

0.00%

发文量

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