Exploring the Inhibitory Potential of Podolactone B against Human Acetylcholinesterase: A Docking Study

Year 2025, Volume: 9 Issue: 4, 40 - 53

Ashif Bahrudeen , Naveen Kumar Rajasekaran , Chetan Ashok , J Srikanth , Logeshwari B , Sivaraman Dhanasekaran , Mahendran Sekar , Ling Shing Wong , Vetriselvan Subramaniyan

Abstract

In this work, a novel therapeutic drug for treating Alzheimer's disease is molecularly simulated. The cholinergic hypothesis is the treatment approach used in this investigation. With a substance derived from the natural podocarpus derivative Podolactone B. The goal was to alter cholinergic activity by inhibiting Acetylcholinesterase. The study was performed In-silico Molecular docking in AutoDock Vina, performed on Galantamine and Podolactone B against the Crystal Structure of Human Acetylcholinesterase and PyMOL software was used to investigate the binding mode and interaction of the ligand with the receptor. Molecular dynamics in Gromacs software, the trajectory of stimulation was examined using a variety of tools, including the radius of gyration (RG), solvent accessible surface area (SASA), hydrogen bonding, protein root mean square deviation (RSMD), and root mean square fluctuation (RMSF), to study structural and dynamic properties of the simulated system, such as its overall shape flexibility and interaction with surrounding solvent. MMPBSA simulations were performed on the complex of target. To ascertain the binding affinity and the contributions of various energy terms to the total binding energy for inhibition, the resulting energy components were examined. This study shows that Podolactone B has a good binding affinity might operate as an acetylcholinesterase inhibitor.

Keywords

Podolactone B, acetylcholinesterase, Alzheimer’s disease, podocarpus, docking studies, molecular dynamics

Ethical Statement

Ethical clearance not applicable for this research.

Supporting Institution

Sri Ramachandra Faculty of Pharmacy, Sri Ramachandra Institute of Higher Education and Research (DU)

Thanks

The authors would like to express their gratitude to Sri Ramachandra Institute of Higher Education and Research (DU) for providing all the necessary resources for the research to be completed successfully.

References

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