Mind the gap—deciphering GPCR pharmacology using 3D pharmacophores and artificial intelligence

T Noonan, K Denzinger, V Talagayev, Y Chen, K Puls… - Pharmaceuticals, 2022 - mdpi.com
G protein-coupled receptors (GPCRs) are amongst the most pharmaceutically relevant and
well-studied protein targets, yet unanswered questions in the field leave significant gaps in …

Recent updates on free fatty acid receptor 1 (GPR-40) agonists for the treatment of type 2 diabetes mellitus

L Rani, AS Grewal, N Sharma… - Mini Reviews in …, 2021 - ingentaconnect.com
Background: The global incidence of type 2 diabetes mellitus (T2DM) has enthused the
development of new antidiabetic targets with low toxicity and long-term stability. In this …

Influence of the Water Model on the Structure and Interactions of the GPR40 Protein with the Lipid Membrane and the Solvent: Rigid versus Flexible Water Models

JA Aguilar-Pineda… - Journal of Chemical …, 2024 - ACS Publications
G protein-coupled receptors (GPCR) are responsible for modulating various physiological
functions and are thus related to the pathophysiology of different diseases. Being potential …

Identification of behenic acid as medicinal food for the diabetes mellitus: Structure-based computational approach and molecular dynamics simulation studies

V Nath, RK Paul, N Kumar, V Kumar - Journal of Molecular Modeling, 2022 - Springer
Vegetables, fruits, and spices have a pivotal role in maintaining the metabolism and have
diversified health welfares. The food products have medicinal values (Medifood) and …

Advances in computer-aided drug design for type 2 diabetes

W Huang, L Zhang, Z Li - Expert Opinion on Drug Discovery, 2022 - Taylor & Francis
Introduction The number of diabetic patients is increasing, posing a heavy social and
economic burden worldwide. Traditional drug development technology is time-consuming …

Predicting GPR40 Agonists with A Deep Learning‐Based Ensemble Model

J Yang, C Jiang, J Chen, LP Qin, G Cheng - ChemistryOpen, 2023 - Wiley Online Library
Recent studies have identified G protein‐coupled receptor 40 (GPR40) as a promising target
for treating type 2 diabetes mellitus, and GPR40 agonists have several superior effects over …

Benzilydene and thiourea derivatives as new classes of carbonic anhydrase inhibitors: an in vitro and molecular docking study

S Qaiser, MS Mubarak, S Ashraf, M Saleem… - Medicinal Chemistry …, 2021 - Springer
Abstract Carbonic anhydrase-II (CA-II) catalyzes reversible hydration of carbon dioxide
leading to the formation of bicarbonate and a proton. CA-II inhibitors act as biomarkers and …

Structure based docking and molecular dynamics studies: Peroxisome proliferator-activated receptors–α/γ dual agonists for treatment of metabolic disorders

V Nath, R Agrawal, V Kumar - Journal of Biomolecular Structure …, 2020 - Taylor & Francis
Diabetes is a foremost health problem globally susceptible to increased mortality and
morbidity. The present therapies in the antidiabetic class have sound adverse effects and …

Structural basis for the binding of a selective inverse agonist AF64394 with the human G-protein coupled receptor 3 (GPR3)

Bharathi, KK Roy - Journal of Biomolecular Structure and …, 2022 - Taylor & Francis
The orphan class A G-protein coupled receptor 3 (GPR3) is highly expressed in brain and
linked with various neuronal functions, and therefore, expected to play a vital role in the …

Theoretical investigation of selective ligand binding mode of galanin receptors

SA Khan, K Zia, S Ashraf, A Khan… - Journal of Biomolecular …, 2022 - Taylor & Francis
The Galaninergic system consist of Galanin and its receptors, involved in neuromodulation
and neurotransmission. Galanin regulate its physiologic and pathologic functions by …