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All Journal Pharmaciana: Jurnal Kefarmasian Indonesian Journal of Cancer Chemoprevention Majalah Obat Tradisional MPI (Media Pharmaceutica Indonesiana) Chimica et Natura Acta Acta Pharmaciae Indonesia : Acta Pharm Indo ALCHEMY Jurnal Penelitian Kimia Jurnal Kartika Kimia Jurnal Ilmiah Kesehatan Masyarakat : Media Komunikasi Komunitas Kesehatan Masyarakat Pharmacy Reports Kolaborasi Jurnal Pengabdian Masyarakat Jurnal Ilmiah Berkala: Sains dan Terapan Kimia Kartika : Jurnal Ilmiah Farmasi
Nur Amalia Choironi
Fakultas Farmasi, Universitas Gadjah Mada, Yogyakarta.
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Energy Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Nursing Public Health Social Sciences

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Journal : Pharmacy Reports

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Evaluation of natural compounds as VEGFR-2 inhibitors for breast cancer therapy: insights from molecular docking and drug-likeness analysis Aprilia, Vika; Sarmoko; Fareza, Muhamad Salman; Baroroh, Hanif Nasiatul; Choironi, Nur Amalia
Pharmacy Reports Vol. 4 No. 2 (2024): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.82

Abstract

Breast cancer remains one of the most common cancers worldwide, with VEGFR-2 (KDR) playing a key role in tumor angiogenesis. Inhibiting VEGFR-2 is a promising therapeutic strategy. Natural compounds are increasingly studied for their potential to inhibit VEGFR-2. This study aims to assess the binding affinity of 11 natural compounds (andrographolide, alpha-mangostin, pinostrobin, pinocembrin, ethyl-p-methoxycinnamate (EPMS), xanthorrhizol, galangin, gamma-mangostin, curcumin, cinnamaldehyde, and alashanoid B) to the VEGFR-2 protein through molecular docking and Lipinski's rule analysis, identifying promising candidates for breast cancer treatment. Molecular docking simulations were performed for 11 compounds and sunitinib as a control, with binding energies and interactions analyzed. The compounds were also evaluated for drug-likeness using Lipinski’s rule of five. Curcumin showed the highest binding affinity to VEGFR-2 with a binding energy of -9.9 kcal/mol, surpassing sunitinib (-9.4 kcal/mol). Key interactions were observed with active site residues Cys919 and Asp1046. All tested compounds met the criteria for oral bioavailability per Lipinski’s rules. Curcumin demonstrates potential as a VEGFR-2 inhibitor due to its favorable binding affinity and drug-like properties. Enhancing curcumin’s bioavailability is recommended for effective therapeutic application.
Co-Authors . Harwoko Ade Martinus Ade Martinus Afif Hariawan Pratama Aisyah Apriliciciliana Aryani Andayana Puspitasari Aprilia, Vika Beti Pudyastuti Beti Pudyastuti Dina Parika Elesenda May GIta Esti Dyah Utami Eviyana Eviyana Fadlan, Arif Fareza, Muhamad Salman Fareza, Muhammad Salman Faridah Laeli Syarifah Febrian, Dicky Rizky Giri Gumelar Hanif Nasiatul Baroroh Hapsari, Pramesti Widya Harwoko Harwoko Harwoko Harwoko Hening Pratiwi Hening Pratiwi Joko Setyono Joko Setyono Kaefiyah Nurul Insani kusumawardani, lita heni M. Salman Fareza Masita Wulandari Muhamad Salman Fareza Muhamad Salman Fareza Muhamad Salman Fareza Muhammad Salman Fareza Muhammad Salman Fareza Nia Kurnia Sholihat Nilta Dizzania Parmasari, Damairia Hayu Prameswari, Syakhsiyatunnisa Galuh Sarmoko Sarmoko Soenarto Soetomo SOETOMO, SUNARTO Sri Sutji Susilowati Sunarto Sunarto Sunarto Sunarto Sunarto Sunarto Sunarto, Sunarto Tatang Irianti Triyadi Hendra Triyadi Hendra Wijaya Tryandika Telaumbanua Vania Reani Valmai Vintya Roosalinda Permatasari Warsinah Warsinah Warsinah