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Molecular Docking and Molecular Dynamics Analysis of Phytochemical Compounds from Nutmeg Fruit (Myristica fragrans Houtt.) on Androgen Receptor (4K7A) as Anti-Alopecia Therapy Yasir, Angga Saputra; Sari, Indah Puspita
Jurnal Kimia Fullerene Vol 11 No 1: Fullerene Journal Of Chemistry
Publisher : Fakultas Matematika dan Ilmu Pengetahuan Alam

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.37033/fjc.v11i1.737

Abstract

Androgenetic alopecia (AGA) represents the most prevalent hair loss form, necessitating natural treatment alternatives. This study investigated nutmeg (Myristica fragrans Houtt.) phytochemicals as anti-alopecia agents through molecular docking and dynamics simulations. Thirty-four compounds, including native ligands (minoxidil, finasteride) and 32 nutmeg-derived compounds, were evaluated against androgen receptor (PDB: 4K7A) using AutoDock4.0 and GROMACS 2024.2. Molecular docking validation achieved successful minoxidil redocking with 2.25 Å RMSD, confirming method reliability. Geranylgeraniol (ID: 33) demonstrated optimal results with -7.00 kcal/mol binding energy, nearly equivalent to finasteride (-7.19 kcal/mol) and superior to minoxidil (-4.85 kcal/mol). Geranylgeraniol formed strong hydrogen bonds with GLU793 at 1.77 Å distance, with nearby residues LEU862, TYR857, ARG854, LYS861, and LEU797. Twenty-five nanosecond molecular dynamics revealed stable complex formation with 0.23-0.25 nm RMSD values, indicating acceptable binding stability. RMSF analysis showed geranylgeraniol induced higher structural flexibility in specific regions, potentially enhancing biological activity. SASA analysis demonstrated lower surface area values (112.5 nm²), indicating improved stability versus minoxidil. These findings suggest geranylgeraniol possesses significant anti-alopecia potential with comparable finasteride efficacy and superior minoxidil performance.
Unveiling the Multitarget Anti-Aging Mechanisms of Andaliman (Zanthoxylum acanthopodium) Essential Oil through Integrated in Silico Network Pharmacology and Docking Analysis Angga Saputra Yasir; Tirta Setiawan; Harmiansyah Harmiansyah
Media Farmasi: Jurnal Ilmu Farmasi Vol. 23 No. 1 (2026): March 2026
Publisher : Universitas Ahmad Dahlan

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.12928/mf.v23i1.31437

Abstract

Research on natural anti-aging agents often encounters challenges due to the complex and multifactorial nature of skin-aging mechanisms, as well as the limited exploration of essential oils with multitarget actions. Addressing these gaps, this study aimed to elucidate the multitarget molecular mechanisms of andaliman (Zanthoxylum acanthopodium) essential oil against skin aging using an integrated in silico network pharmacology and molecular docking approach. The study identified three dominant bioactive compounds, geranyl acetate, citronellal, and citronellol acetate, through literature-based GC–MS data. Their potential protein targets were predicted via Swiss Target Prediction and compared with aging-related genes, followed by protein–protein interaction (PPI) analysis, hub gene identification, and pathway enrichment using STRING, Cytoscape, and Shiny GO platforms. Molecular docking was then conducted to validate the interactions of key compounds with the core proteins. The analysis revealed six central target genes (CDK1, CCND1, EGFR, SRC, GSK3B, and HDAC1) that regulate cell proliferation, adhesion, and epigenetic modification. Pathway enrichment indicated significant involvement in cell cycle, focal adhesion, and thyroid hormone signaling pathways. Docking simulations demonstrated stable ligand–protein interactions, with binding affinities ranging from −5.67 to −7.37 kcal/mol, particularly between geranyl acetate and CDK1 as well as citronellol acetate and CDK1. These findings provide comprehensive computational evidence that andaliman essential oil exerts anti-aging activity through simultaneous modulation of proliferative, adhesive, and epigenetic pathways. The results reinforce its potential application as a natural multitarget active ingredient for anti-aging cosmetic formulations, offering a molecular foundation for further experimental validation in biological models.
Pengembangan Gelling Agent dan Uji Evaluasi Fisik Sediaan Facial Wash Gel Berbasis Umbi dan Kulit Singkong (Manihot Esculenta) Eka Safitri; Tutik Tutik; Angga Saputra Yasir
USADA NUSANTARA : Jurnal Kesehatan Tradisional Vol. 4 No. 2 (2026): USADA NUSANTARA : Jurnal Kesehatan Tradisional
Publisher : Institut Nalanda

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.47861/usd.v4i2.2366

Abstract

Facial wash gel is a gel-based facial cleanser widely used because it is easy to apply and provides comfort to the skin. This preparation requires a gelling agent to form a gel structure, so alternative natural ingredients from cassava tubers and peels (Manihot esculenta) were used. This study aimed to determine the ability of cassava tubers and peels as gelling agents in facial wash gel formulations and to evaluate the physical characteristics of the resulting preparation. The research method involved making flour and starch from cassava tubers and peels, then formulating them into facial wash gel preparations and conducting physical evaluation tests. The organoleptic test results showed that F1–F4 were in the form of thick sediment and F5 was in the form of a gel with a brown and white color and a distinctive soapy smell. The pH test results showed values ranging from 7.6–8.7 with significant differences between formulas. The foam height test results showed values of 2.0–2.4 and did not differ significantly between formulas. The homogeneity test results showed that only F5 was homogeneous, while F1–F4 were not homogeneous. The cleaning power test results showed that all formulations were able to reduce stains, with F3 having the highest cleaning power value. The conclusion of this study shows that cassava tubers and skin (Manihot esculenta) can be formulated as a facial wash gel, but it has not formed an optimal gel due to insufficient concentration, even though it has met the cleaning power capability.  
Preparation and Characterization of Nanostructured Lipid Carriers Retinol Based on Patchouli Oil (Pogostemon cablin Benth.): Characteristic Test and Release Profile Angga Saputra Yasir; Veni Putri Nurhayati; Aida Febina Sholeha; Okta Amelia
Jurnal Kimia Sains dan Aplikasi Vol 29, No 3 (2026): Volume 29 Issue 3 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.3.161-177

Abstract

Nanostructured Lipid Carriers (NLC) were developed as a topical delivery system to overcome the limitations of retinol, such as low stability and uncontrolled release. This study used patchouli oil (PO) as a liquid lipid component to enhance the efficiency of retinol encapsulation and lipid matrix stability. The purpose of this study was to create, characterize, and test the release profile and in vitro antioxidant activity of the NLC retinol-patchouli oil (NLC-RPO) system. Optimization was performed by determining the ratio of solid lipid to liquid lipid, and the formulation was prepared using the high-shear homogenization and rapid cooling (ice bath) method. Characterizations carried out included particle size, PDI, zeta potential (ZP), morphology, entrapment efficiency (EE), FTIR, physical stability, pH, and viscosity. The release profile was tested using a Franz diffusion cell. The optimal NLC-RPO formula (1.2% cetyl alcohol, 0.8% patchouli oil, 0.3% retinol, 1% span 60, 4% tween 80) was successfully obtained and demonstrated suitable characteristics: particle size of 114.4 ± 0.42 nm, PDI 0.29 ± 0.02, ZP -32 ± 1.58 mV, EE 86.56 ± 4.24 % (n=3), and spherical morphology. The physicochemical evaluation revealed a pH of 5.59, pseudoplastic flow behavior, and good physical stability as confirmed by centrifugation testing. The NLC-RPO formulation demonstrated a modestly slower in vitro release rate at earlier time points vs free retinol under our test conditions. The antioxidant activity, tested using the DPPH method, showed that NLC-RPO had stronger antioxidant activity, with an IC50 of 99.59 ± 0.49 (n=3), compared to retinol and PO. Further research could conduct retinol degradation tests and in vivo penetration tests to comprehensively validate dermatological efficacy or to develop it into an anti-aging cosmetic.