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Exploring the binding properties of agonists interacting with human TGR5 using structural modeling, molecular docking and dynamics simulations
TGR5, a G-protein coupled receptor, acts as a promising target for the treatment of diabetes, obesity and metabolic syndromes. Understanding the activation of TGR5, the structural conformation and
Insecticide-resistance mechanism of Plutella xylostella (L.) associated with amino acid substitutions in acetylcholinesterase-1: A molecular docking and molecular dynamics investigation
In the present study, the wild-type and mutant AChE1 structures were constructed and their structural stabilities, residual flexibilities were investigated through molecular dynamics simulations, and the structural and energetic changes responsible for the insecticide-resistance in A ChE1 were analyzed using molecular docking.
Identification of potential dual agonists of FXR and TGR5 using e-pharmacophore based virtual screening.
The results of in vitro assays suggested that ChemBridge_9149693 is a potent and promising drug for the treatment of type II diabetes and could be used for further drug design and development of dual agonists of FXR and TGR5.
Exploring the resistance-developing mutations on Ryanodine receptor in diamondback moth and binding mechanism of its activators using computational study
Insect Ryanodine receptor (RyR) is an intracellular calcium release channels that play a key role in calcium signaling in numerous cell types. Targeting Ryanodine receptor is considered as efficient
Pharmacophore modeling, 3D-QSAR and molecular docking studies of benzimidazole derivatives as potential FXR agonists
Docking results revealed that both the most active and least active compounds showed similar binding mode to the experimentally observed binding mode of co-crystallized ligand, which would lead to the discovery of new agonists against human FXR protein.
Tuberculosis is the world’s second most common cause of death from infectious disease, after HIV/ AIDS. The disease is usually chronic with varying clinical manifestation, remains one of the biggest
Pharmacophore modeling, comprehensive 3D-QSAR, and binding mode analysis of TGR5 agonists
The combined approach of molecular docking and binding free energy calculations were carried out for the 5-phenoxy-1,3-dimethyl-1H-pyrazole-4-carboxamides to explore the binding mode and interaction pattern and revealed the important structural insights for the activity of the compounds.
Computational Prediction of Phylogenetically Conserved Sequence Motifs for Five Different Candidate Genes in Type II Diabetic Nephropathy
The prediction of phylogenetic motifs is an accurate method for detecting functionally important conserved residues and can be used as a potential drug target for type II diabetic nephropathy.