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An In Silico Evaluation of the Anti-Wrinkling Potential of Certain Peptides in Relation to the Catalytic Domain of Matrix Metalloproteinase-1 Rahmadani, Agung; Sukemi, Sukemi; Tasya, Indriana; Olii, Nova Yunita Putri; Ridwansyah, Muhammad; Turista, Dora Dayu Rahma; Arifian, Hanggara
Jurnal Sains dan Kesehatan Vol. 7 No. 1 (2025): J. Sains Kes.
Publisher : Fakultas Farmasi, Universitas Mulawarman, Samarinda, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25026/jsk.v7i1.2518

Abstract

Skin wrinkles are caused by the cleavage of collagen fibers by the major collagenase enzyme matrix metalloproteinase-1 (MMP-1). Peptide-based matrix metalloproteinase-1 inhibitors present a potential new therapeutic strategy to prevent MMP-1-mediated collagenolysis, which is induced by UV-induced MMP-1 overexpression. This in silico study investigated the MMP-1 inhibitory capacity of carefully selected and well-designed hexapeptides. A molecular docking method was employed to screen 14 hexapeptides. The target ligands were observed to interact non-covalently. The LYYYGP peptide sequence was found to form three hydrogen bonds (H-bonds) with amino acid (AA) residues in the catalytic domain of MMP-1. Additionally, hydrophobic interactions between these peptides and the protein were observed at certain sites. The maximum binding affinity was observed for the LYYYGP sequence (binding free energy, ?G = -9.00 kcal/mol). These sequences exhibited binding energies comparable to those of the LSYYGP sequence (-8.48 kcal/mol) and YSGYYP sequence (-8.27 kcal/mol). The YSGYGY sequence demonstrated a lower binding affinity for the target receptor, with ?G = -5.59 kcal/mol. This study indicates that specific peptide sequence components are crucial for forming hydrogen bonds that link proteins to peptides. Further investigation, encompassing chemical synthesis and laboratory experimentation, is requisite to substantiate the efficacy of the two hexapeptides.
Sintesis Heksapeptida Linear Prolin-Leusin-Lisin-Leusin-Fenilalanin-Fenilalanin (PLKLFF) dan Aktivitas Antimikrobanya Rahmadani, Agung; Tasya, Indriana; Purwita Sari, Regina; Jeremia Giawa, Agusto; Wirhanuddin, Wirhanuddin; Kama Tasawa, Gymnastiyar; Arifian, Hanggara; Rijai, Laode
Jurnal Mandala Pharmacon Indonesia Vol. 10 No. 1 (2024): Jurnal Mandala Pharmacon Indonesia
Publisher : Program Studi Farmasi Universitas Mandala Waluya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35311/jmpi.v10i1.478

Abstract

Resistensi terhadap antibiotik konvensional memiliki tingkat kejadian yang cukup tinggi. Dibutuhkan pengembangan antibiotik baru salah satunya golongan senyawa peptida yang merupakan kandidat yang potensial sebagai agen antimikroba. Penelitian ini bertujuan untuk mensintesis peptida baru dan mengevaluasi aktivitas antimikrobanya. Peptida antimikroba dapat didesain menggunakan machine learning iAMPpred dengan menganalisis nilai tertinggi probabilitas antibakteri dan antijamur. Peptida disintesis secara kimia di laboratorium menggunakan metode sintesis peptida fase padat dan diuji aktivitas antimikrobanya dengan menggunakan metode dilusi untuk menghitung nilai Minimum Inhibitory concentration (MIC). Hasil penelitian menunjukkan desain heksapeptida linear Prolin-Leusin-Lisin-Leusin-Fenilalanin-Fenilalanin (PLKLFF) memiliki nilai probabilitas tertinggi dengan nilai probabilitas antibakteri 0,87 dan probabilitas antijamur 0,91. Heksapeptida linear ini berhasil disintesis menggunakan metode sintesis peptida fase padat dengan rendemen sebesar 93,32%. Keberhasilan sintesis dikonfirmasi menggunakan spektrofotometer infra merah dan spektroskopi massa. Senyawa heksapeptida linear PLKLFF memiliki aktivitas antijamur/fungistatik sedang terhadap jamur C. albicans ATCC 10231 dengan nilai MIC 312,5 µg/mL dan tidak aktif terhadap bakteri E. coli ATCC 11229 dan S. aureus ATCC 6538.
Sintesis, Molecular Docking dan Aktivitas Sitotoksik Senyawa Analog Kalkon Berbasis Alfa Tetralone terhadap Sel Kanker Payudara MCF-7: Synthesis, Molecular Docking, and Cytotoxic Activity of Alpha Tetralone Based Chalcone Analogue Compounds against MCF-7 Breast Cancer Cells Rahmadani, Agung; Tasya, Indriana; Lestari, Wahyu Yunita; Kadir, Nurdianah Abdul; Saputri, Mitha; Erika, Farah; Usman, Usman; Sukemi, Sukemi; Arifian, Hanggara; Salam, Supriatno; Herman, Herman; Rijai, Laode
Jurnal Sains dan Kesehatan Vol. 6 No. 1 (2024): J. Sains Kes.
Publisher : Fakultas Farmasi, Universitas Mulawarman, Samarinda, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25026/jsk.v6i1.2092

Abstract

The chalcone compound is a precursor of flavonoid and pyrazoline compounds. Chalcone has two aromatic rings (A and B) and one ?,?-unsaturated carbon atom. Chalcone compounds can be synthesized via the Claisen Schmidt condensation reaction. Chalcone synthesis uses the basic ingredients of alpha tetralone and benzaldehyde analogues. In this research, chalcone synthesis took place for 48 hours at room temperature. Synthetic materials using ethanol solvent and sodium hydroxide catalyst, as well as basic ingredients alpha tetralone, 3,4-dimethoxybenzaldehyde and 4-methoxybenzaldehyde. Characterization of synthesized compounds using spectroscopic methods, including 1H-NMR, 13C-NMR, Fourier Transform Infrared (FTIR) and mass spectroscopy. Characterization results using spectroscopic methods showed that the two chalcone analogue compounds were successfully synthesized with yields above 70%. Both chalcone compounds showed low activity against MCF-7 cancer cells. Molecular docking simulations showed that both chalcone analogues produced energy levels and intramolecular interactions that were no better than 4-hydroxytamoxifen. Keywords:          chalcone analogues, alpha tetralone, cytotoxic   Abstrak Senyawa kalkon merupakan salah satu prekursor dari senyawa flavonoid dan pirazolina. Kalkon mengandung dua cincin aromatis (A dan B) dan satu atom karbon ?,?-tak jenuh. Senyawa kalkon dapat disintesis melalui reaksi kondensasi Claisen Schmidt. Kalkon disintesis menggunakan bahan dasar alfa tetralone dan analog benzaldehida. Dalam penelitian ini senyawa kalkon disintesis selama 48 jam pada suhu ruang menggunakan pelarut etanol dan katalis natrium hidroksida serta bahan dasar alfa tetralone, 3,4-dimetoksibenzaldehida dan 4-metoksibenzaldehida.  Senyawa hasil sintesis dikarakterisasi menggunakan metode spektroskopi meliputi 1H-NMR, 13C-NMR, Fourier Transform Infrared (FTIR) dan spektroskopi massa. Karakterisasi menggunakan metode spektroskopi menunjukkan kedua senyawa analog kalkon berhasil disintesis dengan rendemen diatas 70%. Hasil pengujian sitotoksik menunjukkan bahwa kedua senyawa analog kalkon tidak aktif terhadap sel kanker payudara MCF-7. Simulasi penambatan molekuler menunjukkan bahwa kedua analog kalkon menghasilkan tingkat energi dan interaksi intramolekuler yang tidak lebih baik dibandingkan dengan 4-hidroksitamoksifen. Kata Kunci:         analog kalkon, alfa tetralone, sitotoksik