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Molecular docking analysis of marine phyto-chemicals with BACE-1



Deepak Sheokand, Annu Grewal, Pawan Kumar, Raveena Chauhan, Vandana Saini & Ajit Kumar*



Toxicology and Computational Biology Group, Centre for Bioinformatics, Maharshi Dayanand University, Rohtak, Haryana, India; *Corresponding author



Deepak Sheokand - E-mail: deepak.rs.bioinfo@mdurohtak.ac.in; dpk.sheo@gmail.com

Annu Grewal - E-mail: annu.rs.bioinfo@mdurohtak.ac.in; agrewal113@gmail.com

Pawan Kumar - E-mail: pawan.rs.bioinfo@mdurohtak.ac.in; patriotpawan@gmail.com

Raveena Chauhan - E-mail: raveenachauhan.rs.bioinfo@mdurohtak.ac.in; raveenaschauhan@gmail.com

Vandana Saini - E-mail: vandana.rs.bioinfo@mdurohtak.ac.in; vandanas64@gmail.com

Ajit Kumar - E-mail: akumar.cbt.mdu@gmail.com; ajitkumar.cbinfo@mdurohtak.ac.in


Article Type

Research Article



Received February 1, 2024; Revised February 29, 2024; Accepted February 29, 2024, Published February 29, 2024



Alzheimer's disease (AD), a debilitating neurodegenerative condition, is characterized by progressive cognitive decline brought about by the deposition of amyloid beta (Aβ) plaques in the brain initiates downstream neuronal dysfunction and death in AD pathogenesis. The β-secretase (BACE-1) enzyme plays a crucial role in generating Aβ from amyloid precursor protein (APP). Hence, we report the virtual screening of marine phytochemicals as BACE-1 inhibitors. 2583 compounds, retrieved from Comprehensive Marine Natural Product Database (CMNPD), were primarily screened for drug-likeliness and blood-brain barrier permeability using admetSAR 2.0 and in-house BBBper tool and resulted in a total of 635 phytochemicals, selected for further docking studies using BACE-1 as target receptor and Atabecestat as standard BACE-1 inhibitor. Seven of 635 compounds docked against BACE-1, showed better binding affinities than Atabecestat, with the red algal metabolite lactodehydrothyrsiferol showing lowest binding energy of -10.83 kcal/mol. These compounds are worth investigating further to assess their neuroprotective efficacy and pharmacokinetic properties. The study also provides a rational framework to uncover novel pharmacophores from marine sources for AD therapy acting through BACE-1 inhibition.



Neurodegenerative disorder, Alzheimer disease, β-amyloid, Molecular docking



Sheokand et al. Bioinformation 20(2): 151-155 (2024)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.