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All Journal Indonesian Journal of Cancer Chemoprevention Jurnal Ilmiah Farmasi Farmasyifa Jurnal Insan Farmasi Indonesia
Riska Prasetiawati
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Biochemistry, Genetics & Molecular Biology Chemistry Immunology & microbiology Medicine & Pharmacology Physics

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STUDI IN SILICO SENYAWA YANG TERKANDUNG DI DALAM RIMPANG TEMULAWAK (Curcuma xanthorriza Roxb.) SEBAGAI ANTIHEPATITIS B Riska Prasetiawati; Shielva Meilanda; Benny Permana; Novriyanti Lubis
Jurnal Insan Farmasi Indonesia Vol 4 No 2 (2021): Jurnal Insan Farmasi Indonesia
Publisher : Sekolah Tinggi Ilmu Kesehatan ISFI Banjarmasin

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36387/jifi.v4i2.788

Abstract

Hepatitis B is inflammation of the liver caused by the Hepatitis B virus (HBV). HBV is a DNA virus that plays a role in virus replication through the process of reverse transcription. The curcuma rhizome against HBV reseptor with protein ID 1A7L and ID 1IUD using the Autodock Tools program. The 1A7L receptor showed that the curcumin compound had ?G of -8.05 kcal/mol and the value of inhibition constant (KI) of 1.26 µM, natural ligands had ?G of -8.17 kcal/mol and the value of KI was 1.03 µM, and Lamivudin as a comparative ligand had ?G of -7.02 kcal/mol and the value of the KI was 7.13 µM, while the result of the 1IUD receptor had ?G of -8.44 kcal/mol and KI value of 647.75 nM, natural ligand had ?G of -6.90 kcal/mol and KI value of 8.78 µM, and Lamivudin as a comparative ligand had ?G of -5.01 kcal/mol and the value of the KI was 211.47 nM. The absorption and distribution prediction results showed the curcumin compound had a Caco2 value of 20.07 nm sec-1, the percentage of HIA was 94.40% and plasma Binding Protein was 88.03%. The curcumin compound fulfills all Lipinski's is non-mutagenic and carcinogenic negative.
PREDIKSI SENYAWA SECARA PENAMBATAN MOLEKUL SENYAWA YANG TERKANDNG DI DALAM KACANG PANJANG (VIGNA UNGUICULATA) DAN KACANG HIJAU (VIGNA RADIATA) SEBAGAI OBAT ANTIKANKER PARU Riska Prasetiawati
Jurnal Ilmiah Farmasi Farmasyifa Vol 6, No 2 (2023)
Publisher : Universitas Islam Bandung

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29313/jiff.v6i2.8800

Abstract

Kanker paru merupakan tumor ganas yang berkembang di sistem pernapasan bagian bawah, termasuk  sel–sel di dinding bronkus dan bronkiolus. Ekstrak kacang panjang (Vigna unguiculata) dan kacang hijau (Vigna radiata), dua jenis tanaman yang telah teruji sesuai penelitian  yang sudah diteliti bahwa kacang panjang dan kacang hijau dapat digunakan sebagai terapi kanker paru. Tujuan dari penelitian ini untuk mendapatkan kandidat senyawa baru sebagai obat antikanker paru yang berasal dari ekstrak kacang panjang dan kacang hijau sehingga dapat menjadi alternatif sumber bahan baku obat. Melalui metode penambatan molekul pada dua reseptor kanker paru yaitu wildtype dan mutan dengan kode 5UGC dan 5HG7. Semua senyawa kacang panjang dan kacang hijau ditambatkan pada reseptor target menggunakan program Autodock Tools. Validasi metode telah dilakukan dengan nilai RMSD (Root Mean Square Deviation) yang diperoleh 1,328Å dan 1,971Å. Hasil dari penelitian menunjukkan bahwa senyawa osajin memiliki nilai ikatan energi sebesar -10,28 kkal/mol pada reseptor 5UGC dan pomiferin memiliki nilai ikatan energi sebesar -9,09 kkal/mol pada reseptor 5HG7, nilai ikatan energi dari masing-masing senyawa lebih baik daripada obat pembanding gefitinib sebesar -9.05 kkal/mol pada reseptor 5UGC dan -7,00 kkal/mol pada reseptor 5HG7. Hasil pengujian profil farmakokinetika pada kedua senyawa memiliki absorpsi baik dan profil permeabilitas tingkat menengah, serta memiliki profil distribusi ikatan yang kuat terhadap protein plasma. Senyawa ini juga belum memenuhi satu aturan  Lipinski’s Rule of Five serta tidak bersifat mutagenik dan negatif karsinogenik. 
In Silico Study of Bioactive Compounds from Syzygium malaccense Targeting HER2 and Progesterone Receptors in Breast Cancer Nawadhir Fauzan; Riska Prasetiawati; Meilia Suherman; Dhania Novitasari; Muchtaridi Muchtaridi
Indonesian Journal of Cancer Chemoprevention Vol 16, No 1 (2025)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev16iss1pp1-14

Abstract

Breast cancer remains one of the most common causes of cancer-related deaths among women, with progesterone receptor (PR) and human epidermal growth factor receptor 2 (HER2) being key molecular targets in its progression. This study aimed to explore the potential of bioactive compounds from Syzygium malaccense that have exhibited anticancer activities, as targeted inhibitors for PR and HER2, using computational approaches. A total of 155 compounds were initially screened for anticancer potential using the Prediction of Activity Spectra for Substances (PASS), identifying 80 compounds for further analysis. Drug-likeness and pharmacokinetic predictions indicated that several compounds complied with the Rule of Five (RO5) and had favorable absorption and distribution profiles, suggesting their suitability as oral drug candidates. Molecular docking revealed that quercetin exhibited favorable interactions with PR, particularly involving the ARG 766 residue, while myricetin demonstrated strong binding affinity to HER2, surpassing trastuzumab, and interacting with key residues Asp 863, Lys 753, Ala 751, and Leu 796. Molecular dynamics simulations confirmed the stability of the Myricetin-HER2 complex under physiological conditions over 15 ns, supporting its potential as a HER2 inhibitor. These findings highlight myricetin and quercetin as promising natural compounds for breast cancer therapy targeting HER2 and PR, respectively. However, further experimental validation, including in vitro and in vivo studies, is necessary to confirm their therapeutic efficacy and safety. Overall, this study supports Syzygium malaccense as a valuable source of natural bioactive compounds for breast cancer drug discovery.Keywords: in silico screening, Syzygium malaccense, breast cancer, progesterone receptor, HER2.
Co-Authors Benny Permana Dhania Novitasari Meilia Suherman Muchtaridi Muchtaridi Nawadhir Fauzan Novriyanti Lubis Shielva Meilanda