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All Journal Indonesian Journal of Life Sciences
Abdillah Wasom, Mochamad
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Medicine & Pharmacology

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Integrated Network Pharmacology and Molecular Docking Identify Neuroprotective Candidates from Nicotiana tabacum L. Against Alzheimer’s Disease Alauddin, Daffa Rizal Dzulfaqaar; Januar Wicaksono, Muhammad; Abas, Muhammad; Alkwarismi, Zubair; Abdillah Wasom, Mochamad; Madyastuti Purwono, Rini
Indonesian Journal of Life Sciences 2026: IJLS Vol 08 No.01
Publisher : Universitas Bio Scientia Internasional Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.54250/ijls.v8i01.288

Abstract

The neuroprotective potential of compounds from Nicotiana tabacum L. against Alzheimer’s disease was evaluated using network pharmacology, molecular docking, and ADME profiling. 25 compounds were screened, and the intersection of predicted targets with Alzheimer’s disease associated proteins yielded 90 overlapping proteins. Network topology using Degree prioritized three hub targets, IL-1β (Degree: 37), GSK3β (Degree: 25), and AChE (Degree: 19). Docking in YASARA against IL-1β (5R8Q), GSK3β (5K5N), and AChE (4EY7) produced binding energy ranges of -6.673 to -8.680, -9.769 to -10.614, and -10.349 to -12.275 kcal/mol, respectively. The β-amyrin ranked best among test ligands for IL-1β at -6.885 kcal/mol and for GSK3β at -10.178 kcal/mol, while citrostadienol ranked best for AChE at -10.881 kcal/mol. Dual-target profiles supported 28-Isofucosterol for GSK3β and AchE, and gramisterol for IL-1β and AChE. BOILED Egg analysis supported BBB-oriented prioritization of candidates with TPSA <79 Ų, while highly lipophilic sterol-type leads indicate formulation-dependent developability. Overall, Nicotiana tabacum L. provides non-nicotine sterol and triterpenoid scaffolds as multi-target chemotypes spanning inflammation, kinase signaling, and cholinergic dysfunction in Alzheimer’s disease.
Co-Authors Abas, Muhammad Alauddin, Daffa Rizal Dzulfaqaar Alkwarismi, Zubair Januar Wicaksono, Muhammad Madyastuti Purwono, Rini