Abstract

MOLECULAR DOCKING FOR IDENTIFICATION OF NOVEL POTENTIAL BACE-1 INHIBITORS FOR ALZHEIMER’S DISEASE TREATMENT OF SOME ISOLATED COMPOUNDS FROM MACARANGA DENTICULATA

Mohammed Shoibe, Mohuya Majumder, Mohammad Shafiquer Rahman, Arafatul Mamur, Md. Sajjad Ul Hoque, Md. Mohaiminul Islam, Pooja Das, Hilton Banik, Abul Hasanat, Mohammad Shah Hafez Kabir*

ABSTRACT

Our aim of the study to performed molecular docking studies to identify potential binding affinities of the phytocompounds from Macaranga denticulata namely 3-acetylaleuritolic acid, β-Sitosterol, macarangin, oleanolic acid, scopoletin, stigmasterol towards BACE1 for searching of lead molecule against alzheimer’s disease. A wide range of docking score found during molecular docking by Schrodinger. 3-acetylaleuritolic acid, β-Sitosterol, macarangin, oleanolic acid, scopoletin, stigmasterol showed the docking score - 2.707, -3.006, -5.788, -0.016, -5.35, -4.276 respectively. Among all the compounds macarangin showed best docking score towards BACE1. So, macarangin is the best compounds for selective BACE1 enzyme inhibition, as it possessed best value in Molecular docking. Further in vivo investigation need to identify BACE1enzyme inhibitory activity of isolated compounds from Macaranga denticulata.

Keywords: Macaranga denticulata, BACE1, Molecular docking, macarangin.