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

Judul: Penambatan Molekuler Senyawa Aktif Temu Kunci (Boesenbergia pandurata) Sebagai Inhibitor Matrix Metalloproteinase-1
Abstrak: Matrix metalloproteinase-1 (MMP-1) merupakan enzim pendegradasi kolagen yang aktivitasnya dipicu oleh sinar ultraviolet (UV). MMP-1 memiliki pengaruh langsung dalam photoaging, sehingga diperlukan inhibitor untuk menghambat aktivitas MMP-1 untuk mencegah penuaan kulit. Temu kunci (Boesenbergia pandurata) diketahui memiliki senyawa aktif yang potensial dalam menghambat penuaan kulit, namun potensi dari masing-masing senyawa bioaktif temu kunci sebagai inhibitor MMP-1 secara in silico belum diketahui. Penelitian ini bertujuan menguji potensi tanaman temu kunci sebagai inhibitor MMP-1 melalui penambatan molekuler dan analisis jenis interaksi yang terbentuk. Pada tahap awal, senyawa aktif temu kunci diseleksi melalui penapisan virtual menggunakan YASARA Structure serta prediksi bioavailabilitas dan toksisitas melalui pkCSM dan Protox online tool. Selanjutnya, dilakukan penambatan molekuler menggunakan YASARA Structure serta visualisasi 2D dan 3D menggunakan Discovery Studio Visualizer. Sebanyak enam ligan terbaik dipilih sebagai kandidat terbaik berdasarkan hasil penapisan virtual, prediksi bioavailabilitas, serta prediksi toksisitas. Ligan-ligan uji tersebut meliputi helichrysetin, panduratin D, pinocembrin chalcone, cardamonin, 5,7-dimethoxyflavone, dan tectochrysin. Hasil terbaik penambatan molekuler ditunjukkan oleh tectochrysetin dengan nilai ΔGbind sebesar -9,59 kkal/mol dan Kd sebesar 0,094 μM., Matrix metalloproteinase-1 (MMP-1) is a collagen-degrading enzyme whose activity is triggered by ultraviolet (UV) light. MMP-1 has a direct effect on photoaging, so an inhibitor is needed to inhibit MMP-1 activity to prevent skin aging. Fingerroot (Boesenbergia pandurata) are known to have active compounds that have the potential to inhibit skin aging. However, there is no study regarding the potency of each fingerroot bioactive compound as MMP-1 inhibitor through in silico research yet. This study aims to test the potential of fingerroot as an MMP-1 inhibitor through molecular docking and analysis of the types of interactions formed. In the early stages, the active compounds of fingerroot were selected through virtual screening using the YASARA Structure and checked for bioavailability and toxicity prediction through pkCSM and Protox online tools. The ligand selected were subjected to molecular docking using YASARA Structure and 2D and 3D visualization using Discovery Studio Visualizer. Six ligands were selected as best candidate based on virtual screening, bioavailability, and toxicity result. Those ligands are helichrysetin, panduratin D, pinocembrin chalcone, cardamonin, 5,7-dimethoxyflavone, dan tectochrysin. The best results are shown by tectochrysetin with -9,59 kcal/mol ΔGbind score dan Kd 0,094 μM.
Keyword: fingerroot, MMP-1, molecular docking, photoaging, YASARA Structure

Judul: Penentuan Nilai Eigen dan Vektor Eigen dari Matriks Tridiagonal 2-Toeplitz dengan Pendekatan Polinomial Chebyshev
Abstrak: The eigenvalues and eigenvectors of a matrix can be determined by finding its characteristic polynomials. The characteristic polynomials of a tridiagonal 2-Toeplitz matrix is shown to be closely connected to polynomials which satisfy the Chebyshev recurrence relationship. If the order of the matrix is odd, then the eigenvalues are found explicitly in terms of the Chebyshev zeros and the eigenvectors are found in terms of the polynomials satisfying the recurrence relationship. For even ordered matrices, the situation is more complicated. The problem in these cases is that although the Chebyshev recurrence formula is still applied, its initial values are not generating Chebyshev polynomials
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