Integration of System Biology Tools to Investigate Huperzine A as an Anti-Alzheimer Agent

• DOI: 10.3389/fphar.2021.785964
• Publication Date: 2021-12-13T06:55:27Z
• Authors: 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
• Keywords: Huperzine A; PubChem; AutoDock; KEGG

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: simplified molecular-input line-entry of was retrieved from PubChem database, its targets were predicted SwissTargetPrediction. These matched with deposited in DisGeNET for Alzheimer disease enriched STRING identify probably regulated cellular components, biological processes, molecular function. Furthermore, docked against acetylcholinesterase AutoDock Vina, simulations performed Gromacs package take into account dynamics effect stability function ligands. Results: total 100 be targeted by A, which 42 at minimum probability 0.05. Similarly, 101 Kyoto Encyclopedia Genes Genomes pathways triggered, neuroactive ligand–receptor interactions scored least false discovery rate. Also, modulate 54 120 functions, 873 processes. possessed binding affinity −8.7 kcal/mol AChE interacted within active site via H-bonds hydrophobic interactions.