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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 to
identify potential binding affinities of the phytocompounds from
Solanum torvum namely Methyl salicylate, Santalone, Solasonine,
towards BACE1 for searching of lead molecule against alzheimer’s
disease. A wide range of docking score found during molecular
docking by Schrodinger. Methyl salicylate, Santalone and Solasonine
showed the docking score -3.821, -4.057 and 3.765 respectively.
Among all the compounds Santalone showed best docking score
towards BACE1. So, Santalone 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 Solanum torvum.

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


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