POTENSI MUSCLE RELAXANT SENYAWA PIPERIN DAN KARIOFILEN DARI CABAI JAWA TERHADAP HUMAN SERUM ALBUMIN SECARA IN-SILICO
Abstract
Ketegangan otot adalah kondisi ketika otot yang kaku dikarenakan otot menerima impuls secara terus menerus. Pada seluruh sel otot, kontraksi bergantung pada peningkatan konsentrasi ion kalsium. Sebagian besar kalsium tubuh terikat pada albumin, sehingga reseptor yang digunakan dalam penelitian ini adalah Human Serum Albumin (HSA) yang dapat bertindak sebagai pembawa obat yang efektif. Senyawa uji yang digunakan adalah piperin dan kariofilen, merupakan senyawa yang terdapat dalam tumbuhan cabai jawa. Penelitian ini bertujuan untuk memperoleh kandidat senyawa baru yang berpotensi sebagai muscle relaxant dengan protein target HSA sebelum diuji secara in vivo. Analisis in silico dengan molecular docking menggunakan kode PDB 2BXB, dilakukan dengan mengoptimalkan struktur dua dan tiga dimensi, validasi terhadap metode docking, docking senyawa uji dengan pembanding eperison hidroklorida, serta melakukan prediksi profil farmakokinetik. Hasil docking dari senyawa piperin dan kariofilen secara berturut-turut memiliki energi bebas ikatan -6,92 kkal/mol dan -6,74 kkal/mol, sedangkan eperison hidroklorida sebesar -6,77 kkal/mol. Kesimpulannya senyawa piperin dan kariofilen berpotensi menjadi kandidat senyawa baru yang memiliki aktivitas sebagai muscle relaxant.
Kata kunci: human serum albumin, in silico, kariofilen, muscle relaxant, piperin.
ABSTRACT
Muscle tension is a condition when muscles become stiff as the muscles continuously receive impulses. In all muscle cells, contraction depends on an increasing concentration of calcium ions. Most of the body's calcium is bound to albumin; therefore, the receptor in this study is Human Serum Albumin (HSA), which can act as an effective drug carrier. The compounds used were piperine and caryophyllene, which were found in cabai jawa (Javanese chillie) plants. This study aimed to obtain new compound candidates with potential as muscle relaxants targeting HSA protein prior to in vivo. The analysis of in silico by molecular docking using PDB code 2BXB was carried out by optimizing two-dimensional and three-dimensional structures, validating the docking method, carrying out docking compound tests with eperisone hydrochloride as a comparison and predicting pharmacokinetic profiles. The docking results of the piperine and caryophyllene compounds had binding free energy of -6.92 kcal/mol and -6.74 kcal/mol respectively; while the eperisone hydrochloride was -6.77 kcal/mol. In conclusion, the piperine and caryophyllene compounds are the potential to be used as candidates for muscle relaxants.
Keywords: caryophyllene, human serum albumin, in silico, muscle relaxant, piperine.
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References
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