Judul: Bioactive Profile Analysis and Inhibitory Activity of Prostaglandin Synthase of Sungkai Leaf Extract (Peronema canescens Jack) In Silico
Abstrak: Daun sungkai (Peronema canescens Jack) memiliki sifat antipiretik yang telah dibuktikan secara etnobiologi. Namun, penelitian seputar daun sungkai masih sangat minim, terutama dalam bidang in silico maupun in vitro. Penelitian ini bertujuan untuk membuktikan kemampuan daun sungkai untuk mempercepat proses penurunan suhu tubuh saat demam. Daun sungkai diekstraksi menggunakan pelarut etanol 70%. Hasil ekstraksi dipekatkan menggunakan rotary evaporator, lalu dianalisis menggunakan perangkat LC-MS. Senyawa yang didapat dari LC-MS dianalisis secara in silico menggunakan kriteria Rules of 5 Lipinski dan ADMET. Senyawa yang berhasil lolos skrining ditambatkan dengan enzim target mPGES-1 menggunakan aplikasi Yasara Structure. Ekstraksi dengan pelarut etanol 70% menghasilkan rendemen ekstrak sebesar 14,75%. Hasil analisis LC-MS menunjukkan keberadaan 22 senyawa yang diketahui dan satu senyawa Unknown. Hasil skrining menujukkan sepuluh senyawa berhasil lolos. Simpulan dari penelitian ini adalah senyawa 2-Oxo-6-(piperidine-1-sulfonyl)-benzooxazole-3-carboxylic acid isobutyl ester; 2-(5-{[Isopropyl(methyl) amino]methyl}-1-tetrazolidinyl)-N-methylN-[2-(2-methyl-1-imidazolidinyl)ethyl]acetamide;2-({2-[4-(2-Hydroxyethyl)-1-piperazinyl]-2-oxoethyl}sulfanyl)- 5,6-dimethylthieno [2,3-d] pyrimidin -4(3H)-one;2-({4-Amino-5-[3-(diethylsulfamoyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-methyl Acetamide; dan 3,4,5-Trimethoxycinnamate memiliki kemampuan inhibisi mPGES-1 berdasarkan binding energy dan konstanta inhibisi yang dimiliki tiap ligan uji., Sungkai leaves (Peronema canescens Jack) have antipyretic properties that have been ethnobiologically proven. However, research on sungkai leaves is very minimal, especially in the field of in silico and in vitro. This study aims to prove the ability of sungkai leaves to accelerate the process of decreasing body temperature during fever. Sungkai leaves were extracted using a 70% ethanol solvent. The extraction results were concentrated using rotary evaporator, then analyzed using an LC-MS device. Compounds obtained from LC-MS were analyzed in silico using Lipinski's Rules of 5 criteria and ADMET. Compounds that successfully passed the screening were docked with the target enzyme mPGES-1 using the Yasara Structure application. Extraction with 70% ethanol solvent resulted in an extract yield of 13.1570%. The results of the LC-MS analysis showed the presence of 22 known compounds and one Unknown compound. The screening results showed that ten compounds had successfully passed. The conclusion of this study is compound 2-Oxo-6-(piperidine-1-sulfonyl)-benzooxazole-3-carboxylicacid isobutyl ester; 2-(5-{[Isopropyl(methyl)amino]methyl}-1-tetrazolidinyl)-N-methyl N-[2-(2-methyl-1-imidazolidinyl)ethyl]acetamide; 2-({2-[4-(2-Hydroxyethyl)-1-piperazinyl]-2-oxoethyl}sulfanyl)-5,6-dimethylthieno [2,3-d] pyrimidin -4(3H)-one; 2-({4-Amino-5-[3-(diethylsulfamoyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-methyl Acetamide; and 3,4,5-Trimethoxycinnamate have the ability to inhibit mPGES-1 based on the binding energy and inhibition constant that each test ligand has.
Keyword: Bioaktif, Demam, LC-MS, Molecular Docking, Sungkai