Computational mechanistic insight of fungal metabolites for novel acetylcholinesterase inhibitors.

Hadeel Alyenbaawi, Mohammed Alsaweed, Qazi Mohammad Sajid Jamal, Mohammad Rehan Asad, Syed Mohd Danish Rizvi, Fuzail Ahmad, Mehnaz Kamal, Danish Iqbal

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Article in Molecular diversity, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

8 authors.

Hadeel Alyenbaawi *Department of Medical Laboratory Sciences, College of Applied Medical Sciences, Majmaah University, 11952, Majmaah, Saudi Arabia. hadeel.a@mu.edu.sa.

Mohammed AlsaweedDepartment of Medical Laboratory Sciences, College of Applied Medical Sciences, Majmaah University, 11952, Majmaah, Saudi Arabia.

Qazi Mohammad Sajid JamalDepartment of Health Informatics, College of Applied Medical Sciences, Qassim University, P.O. Box 6666, 51452, Buraydah, Saudi Arabia.

Mohammad Rehan AsadDepartment of Basic Medical Science, College of Medicine, Majmaah University, 11952, Al Majmaah, Saudi Arabia.

Syed Mohd Danish RizviDepartment of Pharmaceutics, College of Pharmacy, University of Hail, P.O. Box 2240, Hail, Saudi Arabia.

Fuzail AhmadRespiratory Care Department, College of Applied Sciences, Almaarefa University, Diriya, 13713, Riyadh, Saudi Arabia.

Mehnaz KamalDepartment of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11942, Al-Kharj, Saudi Arabia.

Danish Iqbal *Department of Health Information Management, College of Applied Medical Sciences, Buraydah Private Colleges, 51418, Buraydah, Saudi Arabia. danishiqbalmail@gmail.com.

Funding

Ministry of Education - Kingdom of Saudi Arabia IFP-2022-04

6 · The paper itself

Abstract

Activity of acetylcholinesterase (AChE) enzyme elevation has been frequently observed in Alzheimer's disease (AD) and plays a key role in disease progression. Therefore, its inhibition is considered a crucial therapeutic step in the management of cognitive defects associated with AD. In this study, we screened a library of fungal metabolites using molecular docking, molecular dynamics, and PCA to identify metabolic compounds that effectively worked against AChE. An extensive database of 19,667 fungal metabolites was methodically filtered to identify compounds with drug-like properties that are suitable for neurological disorders. Of all metabolites, only four compounds inhibited AChE better than donepezil. Mangrovamide F was the most effective against AChE, followed by Libertellenone M, Tricholopardin A, and Aspeterreurone A (ΔG: -12.6 ± 0.2, -12.3 ± 0.2, -12.2 ± 0.2, -11.8 ± 0.1 kcal/mol, respectively). Aspeterreurone A had the highest LD

Indexed as

AcetylcholinesteraseCholinesterase InhibitorsFungiMolecular Docking SimulationMolecular Dynamics SimulationAcetylcholinesteraseCholinesterase InhibitorsAcetylcholinesteraseFungal metabolitesMolecular dockingMolecular dynamics simulationNeurological disorders

Identifiers

PMID40542966

DOI10.1007/s11030-025-11254-y

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.