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All Journal Jurnal Farmasi Tinctura Jurnal Farmasi Ikifa
Aqidatun Naffiah Choirunniza
Universitas Brawijaya
Medicine & Pharmacology Public Health

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Molecular Docking Study of Chemical Content of Ciplukan (Physalis angulata) As Antituberculosis and Prediction of Pharmacokinetic and Toxicity Parameters Rahmawaty Hasan; Nur Diana Kholidah; Aqidatun Naffiah Choirunniza
Tinctura Vol 6 No 2 (2025): Jurnal Farmasi Tinctura
Publisher : Program Studi S1 Farmasi Fakultas Ilmu Kesehatan Universitas Ibrahimy

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35316/tinctura.v6i2.7282

Abstract

The existence of M. tuberculosis resistance to drugs caused by certain genetic mutations is a problem in the treatment of tuberculosis, so that necessary to develop new drugs. This study aims to analyze the interaction of the activity of potential compounds in ciplukan plants against the tuberculosis target protein, namely Anthranilate phosphoribosyl transferase (trpD) with PDB ID: 3R6C. The chemical content of ciplukan was selected through a preliminary study using webfrom superpred and way2drug, then docking was carried out using Autodock tools4.2 which has been validated and predicted pharmacokinetics and toxicity. The results of molecular docking showed the 3 best compounds, namely physanolideA, physagulinC, and physagulinH with bond energy values of -9.48, -9.27, and -9.13 kcal/mol. The compound shows pharmacokinetic predictions of having high absorption in the gastrointestinal tract, and does not inhibit enzymes that play a role in metabolizing drugs, and the physicochemical profile with inappropriate Lipinski criteria indicates that the compound is not suitable for oral drug preparation, so that expected that there will be structural modifications to improve the expected physicochemical properties. Prediction of toxicity in these compounds has high toxicity except phisagulinH whose toxicity can still be tolerated and can result in carcinogenicity except physanolideA compounds.
MOLECULAR DOCKING, PHARMACOKINETIC, AND TOXICITY STUDIES OF Momordica balsamina AS BACE1 INHIBITORS Aqidatun Naffiah Choirunniza; Siti Zamilatul Azkiyah
Jurnal Farmasi IKIFA Vol. 4 No. 2 (2025): JURNAL FARMASI IKIFA VOL. 4 NO. 2 JULI TAHUN 2025
Publisher : Sekolah Tinggi Ilmu Kesehatan IKIFA

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Abstract

Penyakit alzheimer adalah gangguan neurodegeneratif yang disebabkan oleh akumulasi β-amiloid yang erat kaitannya dengan reseptor BACE1. Momordica balsamina menjadi salah satu tanaman yang menarik untuk diteliti potensinya sebagai penghambat BACE1 dikaitkan dengan efek antioksidannya serta kemampuan neuroprotektif pada tanaman spesies lain yang masih dalam satu genus. Tujuan penelitian ini adalah menilai potensi Momordica balsamina sebagai inhibitor BACE1 melalui analisis molecular docking, farmakokinetik, dan toksisitas guna mengidentifikasi kandidat terapi alzheimer yang potensial. Penelitian dilakukan menggunakan berbagai perangkat lunak dan web server, termasuk KnapSack, PubChem, Way2Drug, PyRx, PyMol, Discovery Studio, SwissADME, dan ProTox. Molecular docking dilakukan dengan AutoDock Vina yang terintegrasi di PyRx, divalidasi melalui redocking, serta divisualisasikan menggunakan Discovery Studio. Hasil molecular docking menunjukkan bahwa labiatenic acid memiliki afinitas terhadap BACE1 dengan binding affinity -8,4 kcal/mol. Senyawa uji memenuhi aturan Lipinski dan memiliki toksisitas rendah, namun tidak memiliki kemampuan dalam menembus BBB, yang dapat menghambat efektivitasnya sebagai terapi AD. Senyawa Momordica balsamina potensial sebagai obat terapi Alzheimer meskipun pengembangan lebih lanjut terkait penghantaran obat diperlukan kedepannya guna meningkatkan penetrasi BBB.
Co-Authors Nur Diana Kholidah Rahmawaty Hasan Siti Zamilatul Azkiyah