STUDI INTERAKSI ALFA MANGOSTIN DENGAN KATION Mg 2+, Li+ , DAN K+ YANG BIASA DIGUNAKAN DALAM REAKSI PENGGARAMAN SECARA IN SILICO

VIDELA MASERA, - (2020) STUDI INTERAKSI ALFA MANGOSTIN DENGAN KATION Mg 2+, Li+ , DAN K+ YANG BIASA DIGUNAKAN DALAM REAKSI PENGGARAMAN SECARA IN SILICO. Skripsi thesis, Sekolah Tinggi Farmasi Indonesia.

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Abstract

Kulit buah manggis mengandung alfa mangostin yang memiliki berbagai efek farmakologis. Namun, perkembangannya menemui kendala karena kelarutan airnya yang rendah, yaitu 1:16064. Oleh karena itu, studi untuk meningkatkan kelarutannya dengan pembentukan garam harus dilakukan. Tujuan dari penelitian ini adalah mendesain garam alfa mangostin secara in silico, serta mengetahui kandidat kation yang tepat untuk membuat garam alfa-mangostin yang lebih larut. Pada penelitian ini, interaksi antara alfa mangostin dengan kandidat kation magnesium, litium, dan kalium yang dikalkulasi dengan Gaussian 09W menggunakan metode DFT/B3LYP, dimana digunakan basis set LANL2DZ untuk senyawa logam dan 6-311G untuk senyawa organik. Hasil optimasi geometri menunjukkan reaktivitas alfa mangostin pada gugus –OH dan C=O. Data studi interaksi dilihat berdasarkan energi aktivasi (Ea) dan perubahan energi bebas Gibbs (∆G) dari hasil penggabungan alfa mangostin dan kandidat kation. Hasil energi aktivasi garam alfa mangostin yaitu AM-Li sebesar -50,02 kkal/mol; AM-Mg sebesar -3,06 kkal/mol; AM-K sebesar 26,74 kkal/mol. Sedangkan hasil perubahan energi bebas Gibbs (∆G) garam alfa mangostin yaitu AM-Li sebesar -40,87 kkal/mol; AM-Mg sebesar 1,60 kkal/mol; AM-K sebesar 35,49 kkal/mol. Berdasarkan hasil tersebut, interaksi paling berpotensi dengan alfa mangostin adalah dengan kandidat kation litium. ---- Mangosteen’s rind contains alpha-mangostin which has various pharmacological effects. However, its development has encountered obstacles due to its low water solubility, namely 1:16064. Therefore, studies to improve their solubility by salt formation should be carried out. This research aimed to design alpha-mangostin salt by in silico method and determine the right cation candidate to produce more soluble alpha-mangostin salt. In this study, interaction between alpha-mangostin and cation candidates such as magnesium, lithium, and potassium was calculated by Gaussian 09W using DFT/B3LYP method with LANL2DZ basis set for metal compounds and 6-311G for organic compounds. The results of geometry optimization showed that reactivity of alpha-mangostin compound was found in - OH and C=O groups. Interaction studies data were based on activation energy (Ae) and the change of Gibbs free energy (∆G) due to the combination of alphamangostin and cation candidates. The activation energy of alpha-mangostin salt generated in AM-Li was -50.02 kcal/mol; AM-Mg is -3.06 kcal/mol; AM-K is 26.74 kcal/mol. Furthermore, the change of Gibbs free energy (∆G) of alpha-mangostin salt generated in AM-Li was -40.87 kcal/mol; AM-Mg was 1.60 kcal/mol; AM-K was 35.49 kcal/mol. Based on these results, alpha mangostin had the best interaction with lithium compared with the other cations.

Item Type:	Thesis (Skripsi)
Uncontrolled Keywords:	Alfa Mangostin, In Silico, Penggaraman ---- Alpha-mangostin, in silico, salt formation
Subjects:	Q Science > Q Science (General)
Divisions:	Program Studi S1 Farmasi
Depositing User:	pustakawan - -
Date Deposited:	02 Oct 2024 02:50
Last Modified:	02 Oct 2024 02:50
URI:	http://repository.stfi.ac.id/id/eprint/1372

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