Molecular docking analysis of acetogenin and procyanidin, components of soursop (Annona muricata Linn.) seed, as potential anti-cervical cancer agents

Nabila Cahya Pravita; Rizki Fakhri Fazilla; Tobi Febrian; Echa Dian Mellina; Gusti Made Bagus Kumara; Muhammad Aditya Nugraha; Pramyudha Vernanda; Winni Nur Auli; Anjar Hermadi Saputro

doi:10.51511/pr.71

Nabila Cahya Pravita Department of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South Lampung
Rizki Fakhri Fazilla Department of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South Lampung
Tobi Febrian Department of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South Lampung
Echa Dian Mellina Department of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South Lampung
Gusti Made Bagus Kumara Department of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South Lampung
Muhammad Aditya Nugraha Department of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South Lampung
Pramyudha Vernanda Department of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South Lampung
Winni Nur Auli Department of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South Lampung http://orcid.org/0000-0001-6918-0319
Anjar Hermadi Saputro Department of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South Lampung https://orcid.org/0000-0003-1055-4747

Keywords: acetogenin, anti-cervical cancer, procyanidin, soursop seed, annona muricaa

Abstract

Cervical cancer is one of the most prevalent cancers among women. This study aimed to investigate the molecular interactions of acetogenin and procyanidin, compounds found in soursop (Annona muricata Linn.) seed extract, as potential anti-cervical cancer agents using a molecular docking approach. The software tools used included Biovia Discovery Studio® 2024, Autodock Tools 1.5.6, Avogadro, pkCSM, PubChem, Notepad++, and Molview. Molecular docking analysis focused on the interaction of these compounds with the human vaccinia-related kinase 2 (VRK-2) protein (PDB ID: 5UU1). The native ligand-5UU1 protein complex exhibited two hydrogen bonds, a binding free energy of -8.84 kcal/mol, and an inhibition constant of 331.88 nM. In comparison, acetogenin formed three hydrogen bonds with 5UU1, achieving a binding free energy of -7.33 kcal/mol and an inhibition constant of 4.21 nM. Similarly, procyanidin also formed three hydrogen bonds, with a binding free energy of -2.99 kcal/mol and an inhibition constant of 6.38 nM. The results indicate that both acetogenin and procyanidin have potential as anti-cervical cancer agents, with acetogenin demonstrating stronger binding affinity and inhibition potential compared to procyanidin.

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