Structure−Activity Relationship and Comparative Docking Studies for Cycloguanil Analogs as PfDHFR-TS Inhibitors

Structure–Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors

EPAC proteins are therapeutic targets for the potential treatment of cardiac hypertrophy and cancer metastasis. Several laboratories use a tetrahydroquinoline analog, CE3F4, to dissect the role of EPAC1 in various disease states. Here, we report SAR studies with tetrahydroquinoline analogs that explore various functional groups. The most potent EPAC inhibitor 12a exists as a mixture of insepara...

quantitative structure activity relationship and docking studies on imidazole derivatives as p-glycoprotein inhibitors

Molecular Docking Studies of Novel Pyrazole Analogs as Possible Hiv-1 Rt Inhibitors

Human immunodeficiency virus (HIV) is the causative agent of the acquired immunodeficiency syndrome (AIDS) that has been affected 34 million people worldwide. Though an unprecedented growth has been taken place in the development of anti-HIV drugs during the last two decades, there is still no cure for this deadly disease. Cross resistance to anti HIV drugs is also a major concern in the develo...

Molecular docking and druggability studies of terpenoid-derived metabolites from marine sponges as IL-17A inhibitors

In this study, physicochemical properties of 49 compounds extracted from anti-inflammatory sponge species with the aim of ADMET test and Lipinski rule of five have been determined. Fourteen compounds, which showed best results, were subjected to molecular docking studies with IL-17. Among these compounds, Four compounds with low binding energy were obtained. These compounds, namely, frondosins ...

Docking-Based Comparative Intermolecular Contacts Analysis as New 3-D QSAR Concept for Validating Docking Studies and in Silico Screening: NMT and GP Inhibitors as Case Studies

The significant role played by docking algorithms in drug discovery combined with their serious pitfalls prompted us to envisage a novel concept for validating docking solutions, namely, docking-based comparative intermolecular contacts analysis (dbCICA). This novel approach is based on the number and quality of contacts between docked ligands and amino acid residues within the binding pocket. ...