Results 101 to 110 of about 6,315,441 (313)

Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A_2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations

Molecules, 2019
One of the most intriguing findings highlighted from G protein-coupled receptor (GPCR) crystallography is the presence, in many members of class A, of a partially hydrated sodium ion in the middle of the seven transmembrane helices (7TM) bundle.
Maicol Bissaro, Giovanni Bolcato, Giuseppe Deganutti, Mattia Sturlese, Stefano Moro   +4 more
doaj   +1 more source

Recent Trends and Applications of Molecular Modeling in GPCR–Ligand Recognition and Structure-Based Drug Design

, 2018
G protein-coupled receptors represent the largest family of human membrane proteins and are modulated by a variety of drugs and endogenous ligands. Molecular modeling techniques, especially enhanced sampling methods, have provided significant insight ...
Yechun Xu, Xiaojing Yuan
core   +1 more source

Liver organoids: modelling complexity in homeostasis and disease

FEBS Letters, EarlyView.
Studying liver in vitro has been challenging because simple 2D cell cultures fail to capture liver's cellular and architectural complexity. To bridge this gap, scientists increasingly use organoids, 3D liver models which better mimic liver composition and function. This review examines recent advances in liver organoid complexity and realism, discusses
Anna M. Dowbaj, Meritxell Huch
wiley   +1 more source

The microbiome in human skin aging

FEBS Letters, EarlyView.
Age‐related skin changes encompass the well‐known visible phenotypic alterations, together with microbiome dysbiosis and a series of molecular aging hallmarks. These hallmarks characterize not only a fully stablished aged phenotype but also the skin aging process itself.
Manuel Huerta Arana, Cornelia Wiegand, Omid Omrani, Mario Fabri   +3 more
wiley   +1 more source

Probing the structural requirements of A-type Aurora kinase inhibitors using 3D-QSAR and molecular docking analysis

, 2011
Aurora-A, the most widely studied isoform of Aurora kinase overexpressed aberrantly in a wide variety of tumors, has been implicated in early mitotic entry, degradation of natural tumor suppressor p53 and centrosome maturation and separation; hence ...
Wang, Yong-hua, Xia Wang, Zhang, Hui-xiao, Li, Yan, Wang, Xia, Hui-xiao Zhang, Yan Li, Yong-hua Wang   +7 more
core   +1 more source

Autophagy and mitophagy in pancreatic β‐cell homeostasis and their involvement in diabetes pathophysiology

FEBS Letters, EarlyView.
This review focuses on the role of autophagy and mitophagy in maintaining pancreatic β‐cell function and homeostasis. We discuss how genetic defects affecting these pathways contribute to the development of type 1, type 2, monogenic, and gestational diabetes. We further explore their potential as therapeutic targets. Created in BioRender.
Yunkyeong Lee, Mingming Tong, Anna L. Gloyn   +2 more
wiley   +1 more source

Modeling predicts facile release of nitrite but not nitric oxide from the thionitrate CH3SNO2 with relevance to nitroglycerin bioactivation

Scientific Reports
Nitroglycerin is a potent vasodilator in clinical use since the late 1800s. It functions as a prodrug that is bioactivated by formation of an enzyme-based thionitrate, E–Cys–NO2.
Vinod Parmar, Esam A. Orabi, Ann M. English, Gilles H. Peslherbe   +3 more
doaj   +1 more source

Molecular Modeling-Guided Design of Phospholipid-Based Prodrugs

, 2019
The lipidic prodrug approach is an emerging field for improving a number of biopharmaceutical and drug delivery aspects. Owing to their structure and nature, phospholipid (PL)-based prodrugs may join endogenous lipid processing pathways, and hence ...
Aaron Aponick, Milica Markovic, Shahar Keinan, Arik Dahan, Ellen M. Zimmermann, Shimon Ben-Shabat   +5 more
core   +1 more source

Partial depletion of plasminogen activator inhibitor‐1 decreases subcutaneous fat cell hypertrophy and liver cholesterol in high‐fat‐fed female mice

FEBS Letters, EarlyView.
Obesity raises blood levels of PAI‐1, a protein linked to metabolic dysfunction‐associated steatotic liver disease in people with obesity. In female mice fed a high‐fat diet, partially lowering PAI‐1 led to smaller subcutaneous fat cells and lower liver cholesterol, without changing body weight or insulin sensitivity.
Claudia E. Ramirez Bustamante, Robert Sharp, Pradip K. Saha, Elizabeth S. Anaya, Elizabeth L. Lieu, Evelyn L. de Groot, Pooja Patel, Mi Jeong Heo, Aaron R. Cox, Kang Ho Kim, Sean M. Hartig   +10 more
wiley   +1 more source

Computational strategies for unraveling insights from known inhibitors for further lead optimization: A case study on Celecoxib analogues

Scientific Reports
Inhibition of Cyclooxygenase-2 (COX-2) represents a well-established and promising strategy in the development of anti-inflammatory drugs, given its pivotal role in mediating inflammation. Selective inhibition of COX-2 over COX-1 is critical for reducing
Sonam Grewal, Biswayan Ghosh, Ujjwal Narayan, Polamarasetty Aparoy   +3 more
doaj   +1 more source