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Network pharmacology and molecular docking study to reveal the potential anticancer activity of Oscillatoxin D, E, and F marine cytotoxins

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Oscillatoxins (OTXs) are cytotoxins produced by some marine cyanobacteria. Their unique structures show a great potency as an anticancer agent. The limited availability of OTX derivatives in nature provides little information about their biological activity. Some of OTX activities have been tested in the in vitro or in vivo studies toward cancer cell lines, but their exact mechanism of action on the target is unclear. In this study, we used the network pharmacology analysis method to predict the target and mechanism of action of oscillatoxin D (OTX-D), 30 methyl oscillatoxin D (30-methyl-OTX-D), oscillatoxin E (OTX-E), and oscillatoxin F (OTX-F). There are 20 possible targets of the four compounds toward cancer, and the main targets of them are PIK3CA, CDK1, and MTOR. This was also followed by the molecular docking study to understand the interaction between the four compounds and their targets. Molecular docking showed that the four compounds interacted well with the key targets. In this study, four derivatives of OTXs and their three key targets for the anticancer action were revealed suggesting multiple signaling pathways, including PD-L1 expression and PD‑1 checkpoint pathway in cancer, proteoglycans in cancer, and pathways in cancer, establishing a theoretical framework for the further experimental study.

About the Authors

D. Luthfiana
Bioinformatics Research Center, Indonesian Institute of Bioinformatics (INBIO)

Dewi Luthfiana, Bachelor of Science, Researcher

Pakisaji, Kab.Malang, Jawa Timur, 65162


M. Soleha
National Research and Innovation Agency

Maratu Soleha, Master of Biotechnology, Researcher

Jl. M. H. Thamrin No. 8, Jakarta Pusat, 10340


A. Prasetiyo
Department of Pharmaceutical Science, Faculty of Pharmacy, Pancasila University

Andri Prasetiyo, Doctor in Pharmaceutical Science, Assistant Professor

Jalan Raya Lenteng Agung No.56–80, Srengseng Sawah, Jagakarsa, Jakarta 12640


W. A. Kusuma
Department of Computer Science, Faculty Mathematics and Natural Sciences, IPB University; Tropical Biopharmaca Research Center, IPB University

Wisnu A. Kusuma, PhD in Computer Science, Associate Professor

Jln. Meranti, Kampus IPB Darmaga, Bogor, 16680

Jl. Taman Kencana No. 3, Bogor, 16128


R. Fatriani
Tropical Biopharmaca Research Center, IPB University

Rizka Fatriani, Master in Biology, Research Assistant

Jl. Taman Kencana No. 3, Bogor, 16128


L. Nurfadhila
Department of Pharmacy, Faculty of Health Sciences, Singaperbangsa Karawang University

Lina Nurfadhila, Master in Pharmaceutical Science, Lecturer

Jl. HS. Ronggo Waluyo, Karawang, West Java, 41363


N. Yunitasari
Faculty of Health, University of Muhammadiyah Gresik

Norainny Yunitasari, Doctor in Chemistry, Lecturer

Jl. Proklamasi 54, Gresik, East Java, 61121


A. H. Ahkam
Faculty of Pharmacy, Padjadjaran University

Ahmad H. Ahkam, Master student in Pharmacology

Jl. Ir. Soekarno km.21, Kab. Sumedang, West Java, 40132


T. L. Wargasetia
Faculty of Medicine, Maranatha Christian University

Teresa L. Wargasetia, Doctor in Medical Science, Associate Professor

Jl. Prof. drg. Surya Sumantri, M.P.H. No. 65 Bandung, West Java, 40164


R. Irfandi
Department of Biology Education, Faculty of Teacher Training and Education, Universitas Puangrimaggalatung

Rizal Irfandi, Master of Chemistry, Assistant Professor

Jalan Puangrimaggalatung No 27, Sengkang, 90915


A. N. M. Ansori
Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University; Postgraduate School, Universitas Airlangga

Arif N. M. Ansori, PhD in Veterinary Science, Researcher

Jl. Mulyorejo, Kec. Mulyorejo, Surabaya, East Java, 60115


V. D. Kharisma
Department of Biology, Faculty of Science and Technology, Universitas Airlangga; Division of Molecular Biology and Genetics, Generasi Biologi Indonesia Foundation

Viol D. Kharisma, Master of Science, PhD Student

Jl. Mulyorejo, Kec. Mulyorejo, Surabaya, East Java, 60115


S. W. Naw
Department of Chemistry, Myitkyina University

Sin W. Naw, Master of Science, Lecturer

CC95+FWM, Myitkyina


E. Ullah
Department of Chemistry, Mississippi State University
United States

Emdad Ullah, Master of Science, PhD Student

310 President Cir, Mississippi, Mississippi State


V. Jakhmola
Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University

Vikash Jakhmola, Professor, Professor

Chakrata Rd, Prem Nagar, Dehradun, Uttarakhand, 248007


R. Zainul
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang

Rahadian Zainul, Professor in Chemistry, Professor

Jl. Prof. Dr. Hamka, Air Tawar Bar., Kec. Padang Utara, Kota Padang, Sumatera Barat



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For citations:

Luthfiana D., Soleha M., Prasetiyo A., Kusuma W.A., Fatriani R., Nurfadhila L., Yunitasari N., Ahkam A.H., Wargasetia T.L., Irfandi R., Ansori A.N., Kharisma V.D., Naw S.W., Ullah E., Jakhmola V., Zainul R. Network pharmacology and molecular docking study to reveal the potential anticancer activity of Oscillatoxin D, E, and F marine cytotoxins. Food systems. 2023;6(3):365-389.

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ISSN 2618-9771 (Print)
ISSN 2618-7272 (Online)