Novel adamantyl clubbed iminothiazolidinones as promising elastase inhibitors: design, synthesis, molecular docking, ADMET and DFT studies
Atteeque Ahmed, Aamer Saeed, Syeda Abida Ejaz, Mubashir Aziz, Muhammad Zaffar Hashmi, Pervaiz Ali Channar, Qamar Abbas, Hussain Raza, Zahid Shafiq, Hesham R. El‐Seedi
Abstract
Structurally diverse adamantyl-iminothiazolidinone conjugates were synthesized, evaluated for elastase inhibition, and subjected to in silico ADMET prediction. The inhibition studies revealed compounds 5a, 5f, 5g, and 5h to show significant activity.
Topics & Concepts
In silicoDocking (animal)ChemistryElastasePancreatic elastaseIn vitroSerine proteaseProteasesActive siteProteasePharmacologyBiochemistryEnzymeMedicineNursingGeneComputational Drug Discovery MethodsEnzyme function and inhibitionProtein Structure and Dynamics