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All Journal Jurnal Medika Farmaka Indonesian Journal of Chemical Science
Ma'ruf, Hanif Sabawi
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Immunology & microbiology Physics

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Molecular Docking Senyawa pada Buah Mengkudu (Morinda Citrifolia L.) terhadap Reseptor PDGFR-a sebagai Kandidat Antikanker Paru-Paru Ma'ruf, Hanif Sabawi; Ramadhan, Muhammad Arvito; Syafriadi, Riko; Suryani , Okta
Jurnal Medika Farmaka Vol 3 No 1 (2025): Jurnal Medika Farmaka
Publisher : LP4M STIKes Karsa Husada Garut

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33482/jmedfarm.v3i1.62

Abstract

Introduction: The PDGFR-α (platelet-derived growth factor receptor alpha) receptor is one of the protein receptors implicated in the development of lung cancer by regulating proliferation, angiogenesis, and migration of cancer cells. The utilization of synthetic drugs in the treatment of cancer frequently results in the targeting of normal cells, which can lead to adverse effects in patients. Consequently, there is an imperative to engineer anticancer compounds derived from natural ingredients that exhibit a reduced incidence of adverse effects in comparison to synthetic drugs. In this study, the compounds present in noni fruit were utilized. The following section delineates the methods employed in this study. This study was conducted using a molecular docking method to identify the lowest docking score between the four most abundant compounds found in noni fruit and Gemcitabin, a positive control, against the PDGFR-α receptor. Method: This study was conducted using a molecular docking method, with the lowest docking score between the four most abundant compounds contained in noni fruit and Gemcitabin, a positive control, against the PDGFR-α receptor being of particular interest. Result: Subsequent to molecular docking, the compound demonstrating the optimal interaction among its counterparts is Nordamnacanthal, exhibiting a docking score of -6.49. This is followed by Morindone, α-Pinene, Gemcitabine, and L-Scopoletin, which demonstrate docking scores of -5.01, -4.83, -4.77, and -4.66, respectively. Conclusion: Nordamnacanthal compound exhibits a lower docking score in comparison to gemcitabine, a synthetic drug that is currently employed in the treatment of lung cancer. This finding suggests that Nordamnacanthal may be a promising candidate for anti-lung cancer drugs derived from natural compounds.
Extraction of Morinda Citrifolia Leaves Essential Oils as EGFR Inhibitor in Non-Small Cells Lung Cancer: In Silico Approach ramadhan, muhammad_arvito; Azra, Fajriah; Ma'ruf, Hanif Sabawi; Syafriadi, Riko
Indonesian Journal of Chemical Science Vol. 14 No. 2 (2025): Indonesian Journal of Chemical Science
Publisher : Prodi Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v14i2.19687

Abstract

Kanker paru-paru merupakan salah satu penyakit kanker dengan penderita terbanyak di dunia maupun di Indoneisa. 85% dari penyebab kanker paru-paru merupakan non-small-cell lung cancer (NSCLC) dengan mutasi gen paling banyak ditemukan pada EGFR. Ekstrak essential oils dari Morinda citrifolia telah berhasil menghambat pertumbuhan sel kanker paru-paru A549 dengan IC50 40 μg/mL. Penelitian ini bertujuan untuk menemukan kandiidat obat dari essential oils Morinda citrifolia sebagai inhibitor EGFR menggunakan pendekatan in silico melalui perangkat lunak MOE. Skrining fisikokimia dan farmakokinetika juga telah dilakukan dengan menggunakan Lipinski rule of five dan ADMET. Hasil molecular docking menunjukan 9-H-Pyridol [3, 4-b]indole dan cubenol sebagai ligan terbaik dengan masing-masing RMSD 0.790 Å dan 0.778 Å dengan masing masing nilai energi ikatan -5.992 dan -5.325 kcal.mol-1. Interaksi ligan dengan residu asam amino menujukan 9-H-Pyridol [3, 4-b]indole terdapat ikatan hidrogen pada tiga residu asam amino, yaitu Arg812, Tyr867, dan Arg865. Sementara pada cubenol memiiliki interaksi ikatan hidrofobik. Data ADMET dan Lipinski telah dicantumkan pada artikel ini untuk memberi gambaran bagaimana reaksi senyawa ligan pada tubuh.
Co-Authors Fajriah Azra Ramadhan, Muhammad Arvito ramadhan, muhammad_arvito Suryani , Okta Syafriadi, Riko