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All Journal Pharmaciana: Jurnal Kefarmasian Media Farmasi : Jurnal Ilmu Farmasi (Journal Of Pharmaceutical Science) Jurnal Ilmu Farmasi dan Farmasi Klinik (Journal of Pharmaceutical Science and Clinical Pharmacy) Biomedical Journal of Indonesia Jurnal Pemberdayaan Masyarakat Madani (JPMM) Journal of Islamic Medicine Jurnal Medika Malahayati Fullerene Journal of Chemistry JFM (Jurnal Farmasi Malahayati) Jurnal Pengabdian Farmasi Malahayati (JPFM) Majalah Farmasetika Pharmacoscript Jurnal Farmagazine Jurnal Ilmiah Wahana Pendidikan Journal of Biobased Chemicals (JOBC) Jurnal Pengabdian Masyarakat Bangsa Usada Nusantara: Jurnal Kesehatan Tradisional Indonesian Journal of Cosmetics Pharmacon: Jurnal Farmasi Indonesia JOURNAL OF Pharmacy and Tropical Issues
Angga Saputra Yasir
Institut Teknologi Sumatera
Religion Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Economics, Econometrics & Finance Education Energy Environmental Science Health Professions Immunology & microbiology Industrial & Manufacturing Engineering Law, Crime, Criminology & Criminal Justice Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Nursing Physics Public Health Social Sciences Veterinary Other

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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.  
Co-Authors Abdul Hamid Al Fikri Achmad Gus Fahmi Ade Maria Ulfa Ade Maria Ulfa Ade Maria Ulfa Agesta Yesti Renita Aida Febina Sholeha Aida Febina, Sholeha Ambarita, Petrus Alvin Peter Angin, Martinus Perangin Br Barus, Emia Athena Chusairil Pasa Eka Safitri Entin Sari Fachry Abda El Rahman Ghifari, M Alvien Gusti Ayu Rai Saputri Handayani, Kiki Yuli Harmiansyah Helisya Putri Herawati, Nenti Hermawan, Dessy Indah Puspita Sari Indah Puspita Sari, Indah Puspita Indah Puspita, Sari Indarto I Iwan Syahjoko Saputra Jayanti, Merly Kiki Handayani Lintang Buwana Wijaya Made Wike Wiranti Maria Ulfa, Ade Martianus Perangin Angin MARTIANUS PERANGIN ANGIN Merly Jayanti Mochammad Imron Awalludin Muhtar, Wafiq Azizah Ni Wayan Wulantika Niken Feladita Nofita Nofita Nofita, Nofita Noviantoro, Tri Nurhayati, Veni Putri, Tikarahayu Raihannisa, Cantika Raysa Rara Rista Putri Rery Tri Berliyanti Robiyun, Robiyun RR. Ella Evrita Hestiandari Sandika, Agung Ngurah Feri Saputri, Gusti Ayu Rai Selvi Marcellia Sholeha, Aida Sholeha, Aida Febina Sinta Bella Triyanti Siti Zulaicha, Annisaa Sofyan, Shefira Suryaneta Syahjoko, Iwan Tika Rahayu Putri Tirta Setiawan Tutik Tutik Umu Wafika Veni Putri Nurhayati Veni Putri, Nurhayati Widianti, Reika Aqni Yohan Alfianys Yudhi Chandra Zulaicha, Annisaa