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Journal : Pharmacy Reports

Molecular docking of several compounds in katuk (Sauropus androgynus (L.)) leaves as anti-breast cancer in AKT1 protein Sutjiningsih, Ni Nyoman Ota; Ulisya, Azzaima Ayu; Utami, Amalda; Natalia, Christine; Mumtaz, Fakhira Chairunnisa; Yulanda, Nola Rohmi Eka; Sari, Victoria Rekina; Auli, Winni Nur; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 4 No. 3 (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.77

Abstract

Breast cancer represents a leading cause of cancer-related mortality among women worldwide. Katuk leaves (Sauropus androgynus L.) demonstrate potential as anticancer agents through their ability to inhibit metastatic processes. The AKT1 protein plays a critical role in preventing apoptosis in breast cancer cells, making it an important therapeutic target. This study employed molecular docking analysis to evaluate the binding affinity of bioactive compounds from katuk leaves to the AKT1 protein. The docking methodology involved protein preparation using structures obtained from the Protein Data Bank (PDB ID 3O96), followed by ligand preparation and validation using AutoDockTools version 1.5.6. Chemical interaction analysis was performed using BIOVIA Discovery Studio 2021 software. The binding energy analysis encompassed one native ligand, one reference drug (afuresertib), and five katuk-derived compounds: kaempferol, catechin, coumarin, squalene, and phytol. The respective binding energies were determined as -12.59, -8.70, -5.92, -6.44, -5.05, -8.11, and -6.70 kcal/mol. Among the tested compounds, squalene exhibited the strongest binding affinity (-8.11 kcal/mol), demonstrating superior interaction with the AKT1 protein compared to other katuk-derived bioactive compounds. The in silico screening results indicate that bioactive constituents in katuk leaves possess favorable binding characteristics for breast cancer protein targets, with squalene showing particular promise as a natural AKT1 inhibitor.
Co-Authors Anastasia Tatik Hartanti, Anastasia Tatik Anjar Hermadi Saputro Asmaralda, Naftalia Asrul Harun Ismail, Asrul Harun Astria Hindratmo Bachri, Karel Octavianus Bonifasius Sean Pratama Br. Hutapea, Yulitari Flora Theresa Chendrasari Wahyu Oktavia Chyntia, Marcellina Denny Jean Cross Sihombing Dicky Dicky Dionysius Subali Djoko Setyanto Duhita Al Hayyu Pramesjwari Elvin Nur Furqon Fabrianne, Jesslyn Feliks P S Surbakti Feliks Prasepta S. Surbakti Ferdian Suprata Fredikson, Marcelinus Ghea Ghoniyyah Setiadi Goenawan, Stepanus Ivan Goenawan, Stephanus Ivan Gunawan, Sebastian Hartono, Natalia Hen Dian Yudani Inderawati, MM. Wahyuni Indra Adigunawan Indriati, Kumala Ita Primsa Surbakti Jessica Khantidevi Kaiwen Jiang Kartadinata, Budi Kartolo, Sandy Khantidevi, Jessica Liang, Yun Chia Lictyawati, Marcellina Cynthia Lydia, Antonia Makatita, Welhelmina Vince Maria Angela Kartawidjaja Mario Caterino Marsellinus Bachtiar W Marsellinus Bachtiar Wahyu Mia Audina Agus MM Wahyuni Inderawati Muhammad Agus Muljanto Mumtaz, Fakhira Chairunnisa Murat Sahin Nugroho, Veronica Tirza Pandjaitan, MM Lanny W Pramesjwari, Duhita Al Hayyu Prayanto W. H., Prayanto W. Ratanadewi, Steffi Rayini Dahesihsari Riana Magdalena Robertus Astuario Robertus Astuario, Robertus Ronald Sukwadi Ronald Sukwadi Ronald Sukwadi Sandra Octaviani Sari, Victoria Rekina Setiadi, Ghea Ghoniyyah Sherly Gunawan Silaban, Sonia Artha Ria Silalahi, Agustinus Siregar, Marsul Sri Mulyanti Stanislaus S. Uyanto Steffi Ratanadewi Sugioko, Andre Sultan Zeybek Sunny Clarence Surbakti, Feliks Prasepta Sejahtera Surbakti, Ita Primsa Suryadi, Jimmy Sutjiningsih, Ni Nyoman Ota Tajuddin Nur TIrtaulima, Chelsea Naomi Trifenaus Prabu Hidayat Ulisya, Azzaima Ayu Utami, Amalda Uyanto, Stanislaus Suryadi Victoria Principall Vivi Triyanti W.O, Chendrasari Wahyu, Marsellinus Bachtiar Wawan Tripiawan Wibawa Prasetya Widodo Basuki Winni Nur Auli Yuki Tiara Wiharja Yulanda, Nola Rohmi Eka Yulitari Flora Theresa Br. Hutapea Zefanya, Eva Angelica