Phytomolecules for Therapeutic Targets of Alzheimer’s Disease Pathology - A Virtual Analysis

Abstract

Introduction: Life style of humans, with changes in diet, exercise and life style practices which play an important role in enhancing the progression of age related degenerative problems like dementia. The most common cause of dementia in the world is Alzheimer's disease which ultimately decrease the cognitive function mainly learning and memory. The objective of the study was to find the multi target potential efficacy of the ligands, Glabridin and Diosmetin in altering the two main molecular targets of Alzheimer's disease (AD). The target enzymes were amyloid binding alcohol dehydrogenase (ABAD) and β-site amyloid precursor protein cleaving enzyme 1(BACE1). Material and methods: In this study, we analyzed that multitarget potential of the two natural compounds on the two prior target enzymes of Alzheimer's disease which are mainly involved in producing neurodegeneration. Drug likeness properties, absorption, digestion metabolic and toxicity profile and molecular docking were analyzed to determine therapeutic aspect by virtual methods. Results: Binding energy and Vander Waals force of Diosmetin were higher than Glabridin with the target ABAD and less than with BACE1 which showed that both drugs can be used in modulating the enzyme phosphorylation in Alzheimer's disease. Conclusion: Glabridin and Diosmetin could be used as promising drug candidates as ABAD inhibitor and BACE1 inhibitor in Alzheimer's disease.

In Silico Study of Centella asiatica Active Compound as BACE1 Inhibitor in Alzheimer’s Disease

“…Molecules with TPSA value greater than 140 Ų tend to be weak at penetrating neuronal cells and BBB. In general, small molecules that target on CNS required TPSA value less than 90 Ų so it can easily pass through BBB [9].…”