Potensi Senyawa Nitazoxanide dan Arbidol sebagai Antivirus SARS-CoV-2 terhadap Reseptor NSP5 (7BQY dan 2GZ7) dan ACE2 (3D0G dan 1R4L)

Faqiha, Ami Fini; Indrawijaya, Yen Yen Ari; Suryadinata, Arief; Amiruddin, Muhammad; Mutiah, Roihatul

doi:10.22146/jfps.3393

Cited by 2 publications

(1 citation statement)

References 28 publications

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“…Semakin tinggi nilai log P, semakin hidrofobik senyawa obat tersebut dan toksisitasnya juga lebih tinggi. Hal ini disebabkan karena senyawa atau molekul obat terdistribusi lebih luas sehingga tertahan lebih lama pada lipid bilayer (Faqiha et al, 2022). Berdasarkan data dari Tabel 2, kedua senyawa uji telah memenuhi kriteria nilai Log P yaitu <5.…”

Section: Prediksi Profil Farmakokinetikunclassified

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Samidya,

Wibawa,

Pramitha

2023

JCHEM

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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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Section: Prediksi Profil Farmakokinetikunclassified

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Samidya,

Wibawa,

Pramitha

2023

JCHEM

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Virtual Screening of Syzygium cumini (L.) Skeels Flavonoid Compounds as SARS-CoV-2 Main Protease Therapy Candidates

Hidayah,

Ruswanto,

Lestari

et al. 2024

J. Kim. Sains Apl.

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In December 2019, the first COVID-19 cases were in Wuhan, China. This case is a global concern and a threat to public health. Based on previous research using molecular docking methods, it was found that flavonoids exhibit strong inhibitory activity in SARS-CoV-2 main proteases. The study aims to determine the flavonoid compound Syzygium cumini (L.) Skeels can interact with the SARS-CoV-2 main protease receptor and can be used as a candidate for COVID-19 therapy with virtual screening. Myricetin 4”-O-acetyl-2-O-gallate has the lowest Gibbs free energy (ΔG) of -9.82 kcal/mol. The molecular dynamics of the best compound, Myrcetin 4-O-acetyl-2-O-gallate, RMSD, and RSMF values are quite stable. As a result of pharmacokinetic prediction and toxicity, the best compounds have a relatively good pharmacokinetic profile and are non-toxic. Thus, it can be concluded that the compound Myricetin 4”-O-acetyl-2-o-gallate in the Syzygium cumini (L.) Skeels is predicted to interact with the SARS-CoV-2 main protease receptor (7C6S) as a potential drug candidate for COVID-19 therapy.

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Potensi Senyawa Nitazoxanide dan Arbidol sebagai Antivirus SARS-CoV-2 terhadap Reseptor NSP5 (7BQY dan 2GZ7) dan ACE2 (3D0G dan 1R4L)

Cited by 2 publications

References 28 publications

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Virtual Screening of Syzygium cumini (L.) Skeels Flavonoid Compounds as SARS-CoV-2 Main Protease Therapy Candidates

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