Abstract

MOLECULAR DOCKING, ADME AND BIOACTIVITY PREDICTION FOR ANTI-ALZHIEMER’S ACTIVITY OF PHYTOCONSTITUENTS

Lalit R. Samant*, Nikitha Girish and Abhay Chowdhary

Abstract

Alzheimer's is the most common form of dementia, a general term for memory loss and other intellectual abilities serious enough to interfere with daily life. Alzheimer's disease accounts for 60 to 80 percent of dementia cases. The 𝛽-secretase which is also called as BACE1 (𝛽-site amyloid precursor protein cleaving enzyme 1), is an important enzyme in development of AD pathology. Hence BACE1 has chosen as an target receptor in the study and docked against selected phytoconstituents for studying their interaction. The 12 selected phytoconstituents- Ashwagandhanolide, Proanthocyanidine, Ginsenoside, Glycyrrhizin, Curcumin, Huperzine, Formicacid, Withaferin A, Rosemarinicacid, Resveratrol, Histamine and Caffeicacid were included in the in silico analysis to evaluate their Anti-Alzheimer‟s potential. The adsorbtion, distribution, metabolism, excretion (ADME) properties of these phytochemicals were assessed through Lipinski rule of Five. The Bioactivity properties and Phytoconstituents-likeness of the selective phytoconstituents were calculated using Molinspiration and Molsoft tools and docking of the selected phytoconstituents was carried out using Hex 8.0.0 Interestingly, after application of Lipinski‟s rule of five, results revealed that among the 12 selected phytoconstituents Ashwagandhanolide, Proanthocyanidine, Ginsenoside and Glycyrrhizin were found to be violatong the Lipinski‟s rule of five and rest of the phytoconstituents were showing satisfactory results so after comparing binding energy with respect to standard drugs such as diovan and galanthamine ; phytoconstituents withafarin A and Rosemarinic acid had shown significant results and thus these shall be recommended as safe phytoconstituents for effective treatment of AD though in vivo study required in preclinical and clinical phases.

Keywords: Alzheimer's Disease, ADME, Docking.