Abstract

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

Md. Kaiser Alam, Mohammed Farhad, Nishan Chakrabarty, Sheikh Montasir Uddin, Joy Chakraborty, Md. Sajjad Ul Hoque, Abul Hasanat, Arkajyoti Paul, Mohammad Shah Hafez Kabir* and Md. Mominur Rahman

Abstract

Our aim of the study to performed molecular docking studies toidentify potential binding affinities of the phytocompounds fromSolanum torvum namely Methyl salicylate, Santalone, Solasonine,towards BACE1 for searching of lead molecule against alzheimer’sdisease. A wide range of docking score found during moleculardocking by Schrodinger. Methyl salicylate, Santalone and Solasonineshowed the docking score -3.821, -4.057 and 3.765 respectively.Among all the compounds Santalone showed best docking scoretowards BACE1. So, Santalone is the best compounds for selectiveBACE1 enzyme inhibition, as it possessed best value in Moleculardocking. Further in vivo investigation need to identify BACE1enzymeinhibitory activity of isolated compounds from Solanum torvum.

Keywords: Solanum torvum, BACE1, Molecular docking, Santalone.