Investigating the Dynamic Binding Behavior of PMX53 Cooperating with Allosteric Antagonist NDT9513727 to C5a Anaphylatoxin Chemotactic Receptor 1 through Gaussian Accelerated Molecular Dynamics and Free-Energy Perturbation Simulations-Reference-Cited by-同舟云学术

Investigating the Dynamic Binding Behavior of PMX53 Cooperating with Allosteric Antagonist NDT9513727 to C5a Anaphylatoxin Chemotactic Receptor 1 through Gaussian Accelerated Molecular Dynamics and Free-Energy Perturbation Simulations

Published:2022-11-25 Issue:23 Volume:13 Page:3502-3511
ISSN:1948-7193
Container-title:ACS Chemical Neuroscience
language:en
Short-container-title:ACS Chem. Neurosci.

Author:

Xiaoli An¹,Yuzhen Niu²³,Qiong Yang¹,Yang Lei¹^ORCID,Yao Xiaojun⁴^ORCID,Bing Zhitong¹⁵

Affiliation:

1. Institute of Modern Physics, Chinese Academy of Science, Lanzhou 730000, China

2. Shandong Laboratory of Yantai Advanced Materials and Green Manufacturing, Yantai 264006, China

3. Yantai Zhongke Research Institute of Advanced Materials and Green Chemical Engineering, Yantai 264006, China

4. Dr. Neher’s Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Macau University of Science and Technology, Taipa, Macau 999078, China

5. Advanced Energy Science and Technology Guangdong Laboratory, Huizhou 516000, China

Publisher

American Chemical Society (ACS)

Subject

Cell Biology,Cognitive Neuroscience,Physiology,Biochemistry,General Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/acschemneuro.2c00556

Reference62 articles.

1. Function, structure and therapeutic potential of complement C5a receptors

2. Inhibiting the C5–C5a receptor axis

3. The role of the anaphylatoxins in health and disease

4. ROLE OF C5A IN INFLAMMATORY RESPONSES

5. Active immunization against complement factor C5a: a new therapeutic approach for Alzheimer’s disease

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