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Journal : Biotropika

Study of Flavonoid in Apium graveolens L. as a Kirsten Rat Sarcoma Protein Inhibitor in Colorectal Cancer Based on In Silico Study Abdullah, Abdullah; Putri, Nenis Try Melani; Rosyadah, Nuraini; Ramadhani, Putri; Putri, Siti Aqila Kharisma; Widyananda, Muhammad Hermawan; Kurniawan, Nia; Fatchiyah, Fatchiyah
Biotropika: Journal of Tropical Biology Vol. 11 No. 2 (2023)
Publisher : Universitas Brawijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.biotropika.2023.011.02.07

Abstract

Colorectal cancer (CRC) is considered the second deadliest cancer, mainly caused by the mutation of Kirsten Rat Sarcoma (KRAS) type G12D; it’s still undruggable. Flavonoids are secondary metabolites in celery, consisting of apigenin, luteolin, quercetin, and kaempferol. This study aims to analyse the most potential flavonoid compounds in Apium graveolens L. as KRAS inhibitors in CRC with in-silico. This study starts by collecting the 3D structure, Compound ID, formula, and canonical SMILES of compounds from PubChem and the 3D structure of KRAS G12D from the RCSB-PDB. Ligand and protein preparations using OpenBabel PyRx and Biovia Discovery Studio 2019. The SwissADME web server is used to analyse drug-likeness, the PassOnline web server is used to analyse biological activity, docked using PyRx VinaWizard, and visualisation by Biovia Discovery Studio 2019. RMSD and RMSF values were obtained by analysing binding stability with the YASARA application. The molecular docking test showed that chrysoeriol, luteolin, and apigenin have the highest binding affinity and advance to molecular dynamic test. Results of the molecular dynamic showed that chrysoeriol could potentially inhibit the KRAS protein drug in CRC since it also had the lowest toxicity and the strongest binding affinity to the KRAS.
Co-Authors Abdullah Abdullah Adhya Dava Aligarh Yahya Adzral Alamsyah Agustin, Diah Eka Ahmad Hafidul Ahkam Akbar Farid Hasibuan Alam, Fajar Mustika Alvionita, Cicin Vinolia Anandari, Risma Nila Andyni, Regina Shania Anna Roosdiana Antonius Christianto Aris Soewondo Aru W Sudoyo Arumsari, Pamuji Lestari Atamimi, Fachrur Rozi Aulanni'am, Aulanni'am Bare, Yohanes Budiarti, Sarah Fadilah Cairns, James Robert Ketudat Choirunil Chotimah Christianto, Antonius Criswahyudianti, Elsa Rahmania Dewi Ratih Tirto Sari Dian Siswanto Djoko Wahono S Eko Suyanto Elan Herlina Elan Herlina, Elan Ernanin Dyah Wijayanti Ezra, Achmad Fadilla, Khalisa Fahmi, Muhamad fajri, wahyu nur laili Farida Rachmawati, Farida Fatma Yona, Hafidza Fauzi Yusuf, Fauzi Firdausi, Lina Gotoh, Takayuki Handono Kalim Harun Al Rasyid Hasibuan, Akbar Farid Hazna Noor Meidinna Hermanto, Feri Eko Hose, Victor Alvianoes Guterez Husnah, Yeni Avidhatul Ilmiyah, Silvi Zakiyatul Iva Himmatul Aliyah Iva Himmatul Aliyyah Kamila, Fairuz Sarah Karuniasari, Nadaa Khairunnisa Hidaya, Amira Kurnianingsih, Nia Lidwina Faraline Triprisila Lidwina Faraline Triprisila Lina Firdausi M Rasjad Indra M Rasjad Indra Maekawa, Tatsuya Maisuroh, Dalilatul Mandai, Kouhei Mantow, Jellyta Pricilla Mardhiyah, Rihadatul Aisy Masruro, Nuri Miggy Uri Karitas Minnah, Siti Khaizatul Miyajima, Katsuhiro Muhammad Darwin P Mulyati Mulyati Muwaffiq Faza, Ahmad Nafisah, Wirdatun Najma Zahira Nakamura, Sanae Narwasthu, Sekararum Nathania, Nina Regina Naufal, Achmad Hanif Nia Kurniawan Nia Kurniawan Nia Kurniawan Nikmah, Istiftakhun Nurdiana Nurdiana Nurdiana Nurdiana Nurmasari, Damai Aulia Ohta, Takashi Ohta, Takeshi Palis, Christine Natalia Pertiwi, Kadita Octavia Pramudya, Muhammad Alif Imam Pratama, Ardo Cahya Putri Ramadhani, Putri Putri, Nenis Try Melani Putri, Siti Aqila Kharisma Rahmadini, Agnia Fadillah Rahmat Grahadi Rasjad Indra Rasjad Indra Reyhanditya, Davy Rijalullah, Muhammad Asyraf Rista Nikmatu Rohmah Rista Nikmatu Rohmah Rista Nikmatu Rohmah Rista Nikmatu Rohmah, Rista Nikmatu Rivqi Rifa Bia Rizka Vamelia Sulistya Ningrum Rizky Nurdiansyah Robiatul Adawiyah Rofi'i, Ahmad Rosyada, Nabila Nur Rosyadah, Nuraini Safira, Dona Safitri, Anna Sari, Dewi Ratih Tirto Sasase, Tomohiko Shafala Safa, Muhammad Shinohara, Masami Shinozaki, Yuichi Siti Nur Aisyah Soraya Widyasari Soraya Widyasari, Soraya Sri Rahayu Lestari Syafruddin Ilyas Talitha Pangestu, Twistka Tapiory, Adelia Adrianne Titin Andri Wihastuti Turhadi Turhadi Ulfah, Mumtaz Nabila Umar, Ja’far Uno, Kinuko Wachid, Nisa Nabila Aufa Wahyuningsih, Nadia Widadni, Vidya Utami Widyananda, Muhammad Hermawan Yamada, Takahisa Yamaguchi, Ayane Zaidah, Laili Nur Zain, Dhiyaa Syahlaa Bianca Febrinnisa Zyana Fithri Nur Faizah