Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method-Reference-Cited by-同舟云学术

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Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method

Published:2020-09 Issue: Volume:99 Page:107599
ISSN:1093-3263
Container-title:Journal of Molecular Graphics and Modelling
language:en
Short-container-title:Journal of Molecular Graphics and Modelling

Author:

Takaya Daisuke,Niwa Hideaki,Mikuni Junko,Nakamura Kana,Handa Noriko,Tanaka Akiko,Yokoyama Shigeyuki,Honma Teruki

Funder

Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan

Japan Agency for Medical Research and Development

Drug Discovery and Life Science Research

Publisher

Elsevier BV

Subject

Materials Chemistry,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Spectroscopy

Reference48 articles.

1. Calcium/calmodulin-dependent protein kinase kinase 2: roles in signaling and pathophysiology;Racioppi;J. Biol. Chem.,2012

2. Components of a calmodulin-dependent protein kinase cascade;Anderson;J. Biol. Chem.,1998

3. CREB mediates brain serotonin regulation of bone mass through its expression in ventromedial hypothalamic neurons;Oury;Genes Dev.,2010

4. Calcium/calmodulin-dependent protein kinase kinase β is neuroprotective in stroke in aged mice;Liu;Eur. J. Neurosci.,2016

5. Research resource: roles for calcium/calmodulin-dependent protein kinase kinase 2 (CaMKK2) in systems metabolism;Marcelo;Mol. Endocrinol.,2016

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1. FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses;Journal of Chemical Information and Modeling;2024-09-05

2. Computer-Aided Drug Design Using the Fragment Molecular Orbital Method: Current Status and Future Applications for SBDD;Chemical and Pharmaceutical Bulletin;2024-09-01

3. Combining the Fragment Molecular Orbital and GRID Approaches for the Prediction of Ligand–Metalloenzyme Binding Affinity: The Case Study of hCA II Inhibitors;Molecules;2024-07-30

4. Binding Free Energy Calculation Based on the Fragment Molecular Orbital Method and Its Application in Designing Novel SHP-2 Allosteric Inhibitors;International Journal of Molecular Sciences;2024-01-04

5. Comparative study of interaction energies between αIIbβ3 integrin and the peptidic, peptidomimetic and non-peptidic ligands by quantum mechanics FMO-PIEDA calculations;Chemical Papers;2023-06-10

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