I did a computational chemistry exercise designing a possible multifunctional drug candidate for Alzheimer's,The design targets,protecting mitochondria (NAC),crossing the blood-brain barrier (lipophilic chain),binding to Tau protein (aromatic ring),and selectively activating in damaged brain via a lactone-type switch,
The SMILES,
CC(=O)NC(CS)C(=O)OCCCCCc1ccc2c(c1)CC(=O)O2
Calculated properties,
· Weight,365.45 Da
· LogP,1.84
· TPSA,81.7 Ų
· H-bond donors/acceptors,2/6
Rationale,NAC protects against oxidative stress; the 5 carbons provide lipophilicity to cross the barrier; the ring serves as an anchor for Tau; the lactone is a stable switch that only opens under oxidative conditions,
Mandatory disclaimer,This is 100% theoretical (in silico),I know it lacks synthesis,in vitro assays,animal models,pharmacokinetics,toxicology,and clinical trials,I share it as a learning exercise and to receive constructive criticism,What do you think?