A New Candidate for the Treatment of Alzheimer's Disease; Synthesis, Characterization, Investigation of Drug Properties with In Silico Methods

Brain disorder-caused mortality has emerged as the second of all diseases worldwide in the 21st century. Alzheimer’s Disease (AD) is the most common disease that takes place among brain disorders according to statistics. Therefore, in this study, potential new drug candidate for AD (2-amino-N'-benzylidene-4-(trifluoromethyl)benzohydrazide, ABTH) was synthesized, starting from -CF3 and -NO2 containing carboxylic acid. The structure of ABTH was elucidated using 1H, 13C-APT NMR, FTIR, and Mass analyses. ADMEt properties were calculated and from the ADMEt results, it was observed that the ABTH crossed the Blood-Brain Barrier (BBB), the most important property in evaluating new drug candidate in brain disorders. Molecular Docking studies were conducted using proteins related AD. According to docking studies, 2OI0-ABTH was the highest docking score with the -8.9 kcal/mol. Standard drugs (Donepezil, Galantamine, Rivastigmine) used in AD treatment were also docked with the AD proteins to do meaningful comparison. The molecular docking results showed that the ABTH has higher docking score than standards. Since 2OI0-ABTH complex had the best docking score, it was chosen for the MD simulation studies. From the obtained results, It can be suggested that ABTH promising drug candidate for AD after further investigations were done