Synthesis, biological evaluation, and molecular docking study of novel 1,2,4-substituted triazoles as inhibitors of alzheimer's disease.

Ali, Saima; Siddiqui, Sabahat Zahra; Khan, Khalid Mohammed; Abbasi, Muhammad Athar; Aziz-ur-Rehman; Saad, Syed Muhammad; Shah, Syed Adnan Ali; Zaib Saleem, Rahman Shah; Ashraf, Muhammad

In order to explore effective acetyl and butyrylcholinesterase enzyme inhibitors, a library of fifteen synthetic 1,2,4-substituted triazoles (5–19) was established and characterized using IR and NMR spectroscopic techniques. Compounds 9 and 16 were found to be the most potent AChE (IC50 = 38.91 ± 0.52 µM) and BChE (IC50 = 42.74 ± 0.42 µM) inhibitors, against the standard eserine (IC50 = 39.19 ± 0.05 µM for AChE and 46.62 ± 0.08 µM for BChE). In addition, binding interactions of potent inhibitors of AChE and BChE were studied using molecular docking. Compounds 9 and 16 were identified as promising dual inhibitors for AChE and BChE that may further be investigated to serve as lead molecules against Alzheimer's disease.

ALZHEIMER'S disease; MOLECULAR docking; TACRINE; TRIAZOLES; ENZYME inhibitors; BUTYRYLCHOLINESTERASE; ACETYLCHOLINESTERASE

Journal of the Iranian Chemical Society, 2022, Vol 19, Issue 11, p4491

1735-207X

Academic Journal

10.1007/s13738-022-02617-5