2.6.4.  Molecular docking

Titilayo Omolara Johnson; Amos Olalekan Abolaji; Simeon Omale; Ishaya Yohanna Longdet; Richard Joseph Kutshik; Bolaji Oyenike Oyetayo; Abayomi Emmanuel Adegboyega; Atiene Sagay

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2.6.4. Molecular docking

TJ Titilayo Omolara Johnson

AA Amos Olalekan Abolaji

SO Simeon Omale

IL Ishaya Yohanna Longdet

RK Richard Joseph Kutshik

BO Bolaji Oyenike Oyetayo

AA Abayomi Emmanuel Adegboyega

AS Atiene Sagay

This method is extracted from research article: Toxicol Rep, Mar 2021

Benzo[a]pyrene and Benzo[a]pyrene-7,8-dihydrodiol-9,10-epoxide induced locomotor and reproductive senescence and altered biochemical parameters of oxidative damage in Canton-S Drosophila melanogaster

DOI: 10.1016/j.toxrep.2021.03.001

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The prepared ligands and proteins were uploaded to the PyRx workspace, the grid box was set based on the protein structural dimensions docking, each ligand was set to have eight exhaustive ligand conformation protein receptor binding, using autodock vina of PyRx software. The output files were uploaded to Chimera 1.14 workspace for post docking analysis and visualization followed by Discovery Studio 2020 for 2D ligand-protein interaction generation.

This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

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