MOLECULAR DOCKING STUDY OF XANTHONE DERIVATIVE COMPOUNDS OF MANGOSTEEN RIND (Garcinia mangostana L.) TO ER-α (ESTROGEN RECEPTOR ALFA) AND ER-β (ESTROGEN RECEPTOR BETA) AS ANTI-BREASTCANCER


  • Jurnal Nasional Terakreditasi
  • Riska Prasetiawati, Benny Permana, Dang Soni, Sakti Nunggal Agung
  • Jurnal Ilmiah Farmako Bahari Vol.9 ; No. 1; Juli 2018 Halaman 45-52 P-ISSN: 2087-0337 E-ISSN: 2715-9949

Abstrak

Abstract In silico study, research on xanthone compounds derived from mangosteen rind (Garcinia mangostana L.) has shown various pharmacological activities. This research is an experimental study using a computer-assisted device, the AutoDockTools software (version 1.5.6) with the intention ofto obtain the xanthone derivativecompounds as the best candidates for anti-breastcancer drugs through molecular docking. The docking of 41 xanthone derivative compounds has been carried out on ER-α (estrogen receptor alfa) and ER-β (estrogen receptor beta) using the molecular docking simulation method with AutoDockTools (version 1.5.6), visualized used Discovery Studio Visualizer, pharmacokinetic analysis and toxicity compound used pre-ADMET software. The molecular docking results show that two anticancer compounds as lead compound to ER-β, namely Demetilcalabaxanton has a lowest free energy binding value of -10.36 kcal/mol with amino acid residues Thr347, Met343 and Trapezifolixanton has a lowest free energy binding value of -10.37 kcal/mol with amino acid residues Glu305 has better potential than comparative drugs tamoxifen -8.54 kcal/mol and clomiphene -8.87 kcal/mol. Basedon the results analysis prediction, lead compound demetylcalabaxanton, and trapezifolixanton compounds have pharmacokinetic profile: good with Caco-2 values of 17,63 and 4,036; HIA 94,35% and 93,38%; PPB 95,63% and 91,53% than results from toxicity obtained results,neither carcinogenic nor mutagenic. Key words: Anticancer, estrogen receptor beta, mangosteen rind, molecular docking, xanthone

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