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All Journal Jurnal Buana Farma Indonesian Journal of Life Sciences
Alauddin, Daffa Rizal Dzulfaqaar
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Immunology & microbiology Medicine & Pharmacology

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ANTIHIPERPIGMENTASI Hylocereus costaricensis MELALUI INHIBISI TIROSINASE: STUDI NETWORK PHARMACOLOGY DAN MOLECULAR DOCKING Prasetyo, Bayu Febram; Alauddin, Daffa Rizal Dzulfaqaar; Purwono, Rini Madyastuti
Jurnal Buana Farma Vol 5 No 4 (2025): Jurnal Buana Farma
Publisher : Fakultas Farmasi Universitas Buana Perjuangan Karawang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36805/jbf.v5i4.1570

Abstract

Hyperpigmentation was driven by increased melanogenesis and oxidative stress, creating a need for effective and safe depigmenting candidates. This study aimed to identify bioactive compounds from Hylocereus costaricensis, to map hyperpigmentation-related targets and pathways using network pharmacology, and to evaluate the binding potential of selected compounds to a melanogenesis target using molecular docking. The workflow included compound screening and drug-likeness/ADMET evaluation, prediction of compound targets and hyperpigmentation-associated genes, construction of compound–target–disease and protein–protein interaction networks, topological and GO/KEGG enrichment analyses, and docking to TYRP1 (PDB: 5M8O). Five main candidates, namely 2,2-dimethyl-3-phenylpropanoic acid, ferulic acid, o-coumaric acid, p-coumaric acid, and vanillic acid, have met the initial criteria. Network pharmacology highlighted a multi-target mechanism by prioritizing key nodes including AKT1, EGFR, PIK3CA, TYR, and CDK4 and by indicating enriched signaling pathways relevant to pigmentation regulation and oxidative-stress responses. Docking results showed moderate affinities, with binding energies of approximately −6.551 to −6.184 kcal/mol and estimated inhibition constants of 15.779 to 29.315 µM, and 2,2-dimethyl-3-phenylpropanoic acid yielded the best score among the tested ligands. Overall, the integrated network pharmacology–docking strategy provided a rational prioritization of compounds and targets for developing anti-hyperpigmentation agents derived from H. costaricensis; however, the evidence remained preliminary and required further experimental validation and mechanistic confirmation.
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 Abdillah Wasom, Mochamad Alkwarismi, Zubair Bayu Febram Prasetyo Eva Harlina Januar Wicaksono, Muhammad Madyastuti Purwono, Rini Madyastuti, Rini Mega Safithri