Shoaib Khan

Computer-aided molecular engineering of novel imidazolone–chalcone conjugates as antidiabetic agent: synthesis, molecular docking, DFT study, enzyme kinetics and ADME profiling

Design, synthesis and multitarget evaluation of cyclopropyl-appended thiohydantoin derivatives as dual cholinesterase and COX inhibitors with antioxidant activity: a combined experimental and computational study

Together with their dual cholinesterase inhibitory activities, compounds 6a and 6c represent promising multifunctional in vitro lead candidates for further development against neurodegenerative disorders associated with neurodegenerative disorders associated with neuroinflammation and oxidative stress.

Development of SARS-CoV-2 papain-like protease inhibitors with a thiadiazole and oxadiazole linker

The integrated rational design-based synthesis, biological evaluation, and computational investigations collectively identified thiadiazole/oxadiazole scaffolds as promising candidates for the development of SARS-CoV-2 inhibitors, offering valuable insights for next-generation antiviral agents targeting coronavirus pro...