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Urolithin A, a Diet‐Derived Gut Microbial Metabolite Against Pulmonary Hypertension Identified via Molecular Docking, Molecular Dynamics and Surface Plasmon Resonance

open access: yesFood Safety and Health, EarlyView.
Urolithin A, a gut microbial metabolite, binds TNF to suppress proliferation, inflammation, and oxidative stress, offering a promising microbe‐derived therapeutic avenue for pulmonary hypertension. ABSTRACT Pulmonary hypertension (PH) is a complex and multifactorial disease that poses a significant clinical challenge.
Yujie Qu   +8 more
wiley   +1 more source

Multi-epitope vaccine against nucleoprotein and envelopment polyprotein of Batai orthobunyavirus using molecular docking and molecular dynamics studies. [PDF]

open access: yesSci Rep
Naveed M   +9 more
europepmc   +1 more source
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Simulation of STAT and HP1 interaction by molecular docking

Cellular Signalling, 2023
Heterochromatin Protein 1 (HP1) is a major component of heterochromatin. Multiple proteins have been shown to interact with HP1 with the HP1-binding motif PxVxL/I, thereby affecting heterochromatin stability. The HP1-interacting proteins include the signal transducer and activator of transcription (STAT) protein, which can be regulated by ...
Kangxin, Xu, Jinghong, Li, Willis X, Li
openaire   +2 more sources

Molecular docking, 3D-QASR and molecular dynamics simulations of thiazoles Pin1 inhibitors

Journal of Biomolecular Structure and Dynamics, 2021
Pin1 (protein interacting with never-in-mitosis akinase-1) is a member of the PPIase (peptidylprolyl cis-trans isomerase) family. It can interact with a variety of carcinogenic or tumor suppressive phosphorylated proteins. The interaction results in the conformational changes of target proteins, and ultimately regulates the activity of these proteins ...
Jiangheng, Zhao   +6 more
openaire   +2 more sources

Protein docking algorithms: simulating molecular recognition

Current Opinion in Structural Biology, 1993
Docking algorithms simulate protein-protein association in molecular assemblies such as protease-inhibitor or antigen-antibody complexes by reconstituting the complexes from their component molecules. They not only efficiently retrieve native structures but also select a number of non-native structures with structural and physicochemical features that ...
Jacqueline Cherfils, Joël Janin
openaire   +1 more source

Molecular Docking Simulations with ArgusLab

2019
Molecular docking is the major computational technique employed in the early stages of computer-aided drug discovery. The availability of free software to carry out docking simulations of protein-ligand systems has allowed for an increasing number of studies using this technique. Among the available free docking programs, we discuss the use of ArgusLab
Gabriela, Bitencourt-Ferreira   +1 more
openaire   +2 more sources

Integrating Molecular Docking and Molecular Dynamics Simulations

2019
Computational methods, applied at the early stages of the drug design process, use current technology to provide valuable insights into the understanding of chemical systems in a virtual manner, complementing experimental analysis. Molecular docking is an in silico method employed to foresee binding modes of small compounds or macromolecules in contact
Lucianna H S, Santos   +2 more
openaire   +2 more sources

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