Factors Influencing the Potency of Alzheimer Inhibitors: Computational and Docking Studies.

ABSTRACT: Density functional theory (B3LYP/6-31G [d]) is performed to study the effect of molecular and electronic structures of the investigated β-secretase 1 (BACE1) Alzheimer's inhibitors on their biological activities and discuss the correlation between their inhibition efficiencies and quantum chemical descriptors. IC₅₀ values of the investigated compounds are mostly affected by the substituted R₂ phenyl moiety. The calculations show that the presence of electron withdrawing group increases the half maximal inhibitory concentration (IC₅₀). Structure-activity relationship studies show that the electronic descriptors, energy of high occupied molecular orbital, ΔE, lipophilicity, hardness, and ionization potential index, are the most significant descriptors for the

SUBMITTER: Atlam F 

PROVIDER: S-EPMC10852456 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature