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All Journal Indonesian Journal of Chemical Science Indonesian Journal of Chemical Science
Sintia Ayu Dewi
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Chemical Engineering, Chemistry & Bioengineering Chemistry Physics

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Effect Of The Extraction Methods On The Identification Of Caffeine In The Extract Of Dragon Fruit Peel Reza pratama saputra; Nurlita Julianti; Azhari Firmansyah; Rhamal Amir; Aden Dhana Rizkita; Sintia Ayu Dewi
Indonesian Journal of Chemical Science Vol 12 No 3 (2023)
Publisher : Universitas Negeri Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v12i3.75304

Abstract

Dragon fruit is a fruit that is abundantly available in Indonesia. Dragon fruit peel of Hylocereus sp. has become an increasingly popular natural ingredient in the food and beverage industry as it contains rich nutrients that can improve heart health, maintain healthy skin, support weight loss, boost our immune system, and make the body refreshed, including bioactive compounds such as alkaloids. The aim of this study was to identify the most effective extraction method in isolating caffeine compounds from dragon fruit peels. The methods used were maceration, percolation, reflux and fractionation extraction methods. Then for analysis using chromatography method KLT plate Silica Gel GF 254 and compound analysis using HPLC with flow rate of 2 ml/min, pump pressure 75 kgf/cm2, oven temperature 45o C, maximum temperature 85o C, wavelength 275 nm and isocratic eluent flow mode. Based on the research that has been done, it can be concluded that to determine the content of compounds in dragon fruit peel can be done by maceration, percolation and reflux methods. There is caffein at a retention time of 0.7 minutes
Structure-Based Identification of Sanketan Heliotropium indicum as a RANK-RANKL Inhibitor: A Bioinformatics Approach for Osteoporosis Therapy rizkita, aden; Sintia Ayu Dewi; Taufik Muhammad Fakih; Candra Hermawan; Vivi Amalia Dwi Pratiwi
Indonesian Journal of Chemical Science Vol. 14 No. 3 (2025): Indonesian Journal of Chemical Science
Publisher : Prodi Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v14i3.25933

Abstract

Heliotropium indicum, a traditional medicinal plant, contains a variety of bioactive compounds with potential therapeutic effects. This study employed a structure-based virtual screening approach to evaluate the inhibitory potential of selected compounds from H. indicum against RANKL (Receptor Activator of Nuclear Factor κB Ligand), a key regulator in osteoclastogenesis and osteoporosis. Molecular docking simulations were performed using AutoDockTools integrated with PyRx, targeting the RANKL crystal structure (PDB ID: 3QBQ). The binding free energy (ΔG) values were used to assess ligand affinity, with Indicine (–5.6 kcal/mol), Heliotrine (–6.0 kcal/mol), and 24-Methylenecholesterol (–6.6 kcal/mol) demonstrating the strongest binding affinities. Interaction analyses revealed stable hydrogen bonding and hydrophobic contacts with key residues such as SER296, ARG222, and GLY96. Further ADME-Tox profiling and Lipinski’s Rule of Five filtration indicated that most compounds possess favorable pharmacokinetic properties, including high gastrointestinal absorption, non-substrate behavior toward P-glycoprotein, minimal CYP450 inhibition, and low toxicity risks. Notably, Indicine and Heliotrine exhibited superior drug-likeness and safety profiles, while 24-Methylenecholesterol also emerged as a promising lead despite slightly lower binding affinity. These findings suggest that specific bioactive constituents of H. indicum could serve as potential RANKL inhibitors for osteoporosis therapy. The combined computational evaluations provide a strong foundation for future in vitro and in vivo validation, supporting the development of novel phytopharmaceuticals targeting bone resorption pathways
Co-Authors Amir, Rhamal Azhari Firmansyah Candra Hermawan Nurlita Julianti Reza Pratama Saputra rizkita, aden Rizkita, Aden Dhana Taufik Muhammad Fakih Vivi Amalia Dwi Pratiwi