Abstract

IN SILICO MOLECULAR DOCKING ANALYSIS OF SOME PHYTOCOMPOUNDS FROM ANISOMELES INDICA (L.) TOWARDS BACE1 FOR SEARCHING OF LEAD MOLECULE AGAINST ALZHEIMER’S DISEASE.

Mohammad Shah Hafez Kabir*, Nishan Chakrabarty, Md. Sajjad Ul Hoque, Md. Ismail Hossain, Mohammed Farhad, Tanzina Rahman, Raianul Haque, Pooja Das, Mahmudul Hasan, Arkajyoti Paul and Abul Hasanat

Abstract

Anisomeles Indica (L.) Kuntze (Family - Lamiaceae) is commonly known as Gobura, is found in fallow lands throughout Bangladesh. The plant has used for carminative, astringent, tonic properties and uterine infection by the tribal in Khagrachari, Bangladesh. Our aim of the study to performed molecular docking studies to identify potential binding affinities of the phytocompounds from Anisomeles indica (L.), namely acteoside, β-Sitosterol, campneoside II, isoacteoside and stigmasterol towards BACE1 for searching of lead molecule against alzheimer’s disease. A wide range of docking score found during molecular docking by Schrodinger. Acteoside, β-Sitosterol, campneoside II, isoacteoside and stigmasterol showed the docking score -6.457, -4.163, -6.300, -6.428 and -2.021 respectively. Among all the compounds acteoside showed best docking score towards BACE1. So, acteoside 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 A. indica.

Keywords: Anisomeles indica, BACE1, Molecular docking, acteoside.