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Artikel ; Online: Integration of System Biology Tools to Investigate Huperzine A as an Anti-Alzheimer Agent

Pukar Khanal / Farshid Zargari / Bahareh Farasati Far / Dharmendra Kumar / Mogana R / Yasir K. Mahdi / Najwan K. Jubair / Shailendra K. Saraf / Parveen Bansal / Ranjit Singh / Malarvili Selvaraja / Yadu Nandan Dey

Frontiers in Pharmacology, Vol

2021  Band 12

Abstract: Aim: The present study aimed to investigate huperzine A as an anti-Alzheimer agent based on the principle that a single compound can regulate multiple proteins and associated pathways, using system biology tools.Methodology: The simplified molecular- ... ...

Abstract Aim: The present study aimed to investigate huperzine A as an anti-Alzheimer agent based on the principle that a single compound can regulate multiple proteins and associated pathways, using system biology tools.Methodology: The simplified molecular-input line-entry system of huperzine A was retrieved from the PubChem database, and its targets were predicted using SwissTargetPrediction. These targets were matched with the proteins deposited in DisGeNET for Alzheimer disease and enriched in STRING to identify the probably regulated pathways, cellular components, biological processes, and molecular function. Furthermore, huperzine A was docked against acetylcholinesterase using AutoDock Vina, and simulations were performed with the Gromacs package to take into account the dynamics of the system and its effect on the stability and function of the ligands.Results: A total of 100 targets were predicted to be targeted by huperzine A, of which 42 were regulated at a minimum probability of 0.05. Similarly, 101 Kyoto Encyclopedia of Genes and Genomes pathways were triggered, in which neuroactive ligand–receptor interactions scored the least false discovery rate. Also, huperzine A was predicted to modulate 54 cellular components, 120 molecular functions, and 873 biological processes. Furthermore, huperzine A possessed a binding affinity of −8.7 kcal/mol with AChE and interacted within the active site of AChE via H-bonds and hydrophobic interactions.
Schlagwörter Alzheimer’s disease ; huperzine A ; system biology ; donepezil ; ligand–receptor interactions ; Therapeutics. Pharmacology ; RM1-950
Thema/Rubrik (Code) 500
Sprache Englisch
Erscheinungsdatum 2021-12-01T00:00:00Z
Verlag Frontiers Media S.A.
Dokumenttyp Artikel ; Online
Datenquelle BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

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