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All Journal Journal of Pharmaceutics and Pharmacology Abdimas Talenta : Jurnal Pengabdian Kepada Masyarakat Martabe : Jurnal Pengabdian Kepada Masyarakat PengabdianMu: Jurnal Ilmiah Pengabdian kepada Masyarakat Jurnal Jamu Indonesia Indonesian Journal of Pharmaceutical and Clinical Research Borneo Journal of Pharmacy Indonesian Journal of Jamu
Nazliniwaty Nazliniwaty*
Universitas Sumatera Utara
Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemistry Economics, Econometrics & Finance Education Health Professions Immunology & microbiology Law, Crime, Criminology & Criminal Justice Medicine & Pharmacology Public Health Social Sciences Other

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Molecular Docking, Molecular Dynamics Simulation, and Antiproliferative Study of Ampelocissus thyrsiflora Compounds Targeting PARP in MCF-7 Cells Henny Sri Wahyuni; Sri Yuliasmi; Nazliniwaty Nazliniwaty; Nilsya Febrika Zebua; Gracelyn Tanaka; Pinastiara Br Napitupulu
Borneo Journal of Pharmacy Vol. 9 No. 3 (2026): Borneo Journal of Pharmacy
Publisher : Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33084/bjop.v9i3.10458

Abstract

Breast cancer remains the most frequently diagnosed cancer worldwide, and the severe adverse effects associated with conventional chemotherapy underscore the urgent need to discover safer, natural anticancer agents with fewer side effects. This study aimed to investigate the anticancer potential of Ampelocissus thyrsiflora (Blume) Planch, a North Sumatran medicinal plant rich in flavonoids. Initially, in silico analyses were conducted to identify potential bioactive compounds and their molecular targets. The ethanol extract was found to contain seven distinct flavonoid compounds, identified by LC-HRMS. Network pharmacology analysis identified 259 proteins associated with breast cancer. Among these, one compound showed a high interaction score (0.742) with poly (ADP-ribose) polymerase (PARP), a protein that plays a critical role in DNA repair and is highly relevant in breast cancer, highlighting it as a key therapeutic target. Molecular docking revealed strong binding affinities of the compounds to PARP, involving key amino acid residues TYR907, GLY863, SER904, TYR889, ALA898, and LYS903. Molecular dynamics simulations further confirmed stable ligand–protein interactions over a 100-ns trajectory. Subsequently, in vitro validation was performed to confirm the computational findings. The MCF-7 breast cancer cell line was selected for its well-established expression of hormone-responsive pathways and its relevance to studying PARP-associated DNA repair mechanisms in breast cancer. Treatment with the extract resulted in a dose- and time-dependent decrease in cell proliferation. These findings highlight the potential of A. thyrsiflora flavonoids as promising natural candidates for targeted breast cancer therapy.
Co-Authors Aminah Dalimunthe Anayanti Arianto Arianto, Anayanti Arianto Djendakita Purba Erly Sitompul Gracelyn Tanaka Hafid Syahputra Henny Sri Wahyuni Julia Reveny Lia Laila Lia Laila, Lia Lisda Rimayani M. Khairil Nasution Maha, Hetty Lendora Mega Wahyuni Nilsya Febrika Zebua, Nilsya Febrika Nur Adliani Pinastiara Br Napitupulu Prasetyo, Bayu Eko Risnawaty Risnawaty Vanessa Angkasa Widya Sari Madina Hasibuan Yuliasmi, Sri