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Susianti Susianti
Universitas Lampung
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Dentistry Education Energy Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Neuroscience Nursing Physics Public Health Social Sciences Veterinary Other

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Journal : Journal of Multidisciplinary Applied Natural Science

 1 
Integrating The Network Pharmacology and Molecular Docking Confirmed with In Vitro Toxicity to Reveal Potential Mechanism of Non–Polar Fraction of Cyperus rotundus Linn as Anti-Cancer Candidate Susianti Susianti; Syaiful Bahri; Sutopo Hadi; Arif Setiawansyah; Lanang Rachmadi; Ibnu Fadilah; Maya Ganda Ratna
Journal of Multidisciplinary Applied Natural Science Vol. 5 No. 1 (2025): Journal of Multidisciplinary Applied Natural Science
Publisher : Pandawa Institute

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.47352/jmans.2774-3047.228

Abstract

Cyperus rotundus Linn is a plant that is historically used in traditional medicine with anti-cancer potential. Despite the evidence of C. rotundus anti-cancer effect on various human carcinoma cell lines, its pharmacological mechanism remains unclear, particularly its non-polar fraction. This study was employed to provide mechanistic insight regarding the anti-cancer properties of C. rotundus non-polar fraction by integrating in silico and in vitro approach. The network pharmacology study was used to observe the molecular targets of n-hexane fraction of C. rotundus, confirmed by molecular docking simulation using Autodock 4.2. The in vitro toxicity using BSLT method was used to strengthen the in silico result. The network pharmacology investigation revealed several core targets including PI3K, MAPK1, mTOR, RAF1, and NF-κB in the potential anti-cancer mechanism of C. rotundus. The molecular docking study illustrated that compound 3 (Isopetasol) and compound 9 (alpha-cyperone) as the most promising compound in n-hexane fraction of C. rotundus, with free binding energies consistently less than -7 kcal/mol in all targets. The in vitro BSLT signified the in silico results, highlighting the highest toxicity of fraction 3 exhibited among others. Integrating the network pharmacology and molecular docking simulation along with in vitro toxicity have provided evidence of the anti-cancer potential of n-hexane fraction of C. rotundus. Specific compounds and the molecular targets responsible for its anti-cancer properties have been identified, warranting further investigations.
Co-Authors Agusta Saraswati Ahmad Syah Putra Ajeng Defriyanti Pusparini Andhini, Friska Andrian Rivanda Andriansah, M. Anggi Setiorini Anggraeni Janar Wulan Anisa Nuraisa Jausal Arif Setiawansyah Arini Meronica Ariwibowo, Catur Atmajaya, Yudhi Ayu Ningsih Bahren Nortajulu Balqis Mezzaluna D'Azzuri Bara Ade Wijaya Suprayitno Bayu Anggileo Pramesona Betta Kurniawan Cana, Arla Erit Siktia Catur Ariwibowo Dedi Hermawan Devi Rahmadiani Diah Septia Liantari, Diah Septia Dian Isti Angraini Dian Isti Angraini Dyah Wulan Sumekar Rengganis Wardani Dyah Wulan Sumekar Rengganis Wardani Ersa, Rakhmigasti Citra Ety Apriliana Exsa Hadibrata Fitri Sofiatin Giok Pemula Hadibrata, Exsa Ibnu Fadilah Indri Windarti Irawan Budi Waskito Irma Liani Jhons Fatriyadi Suwandi Kamalia, Avissa Medina Khairun Nisa Kinanti Rahmadhita Kurniawaty, Evi Lanang Rachmadi M. Yusran Maya Ganda Ratna Mela Liberti Octoriani Simaremare Muhartono Muhartono Muhartono Muhartono Muhartono Sudarmo Kasban Nabila Shafira Ni Putu Sari Widiyani Nisa Karima Nisa Karima Nurhasanah Nurhasanah Pemula, Giok Putu Ristyaning Ayu R Supriyanto Rengganis Wardani, Dyah Wulan Sumekar Reni Zuraida Rinawati Rinawati Rizki Hanriko Roro Rukmi Windi Perdani, Roro Rukmi Sangging, Putu Ristyaning Ayu Siti Raqiya Rasyid Smith Imanuel Saputra Sofyan Musyabiq Wijaya Sri Agustina Suharmanto Suharmanto Sutarto Sutopo Hadi Sutyarso Sutyarso Sutyarso Sutyarso Syaiful Bahri Syazili Mustofa Tasya Hani Fatwa Wido Gamani Yolanda Fratiwi Yudhi Atmajaya Zakiah Zakiah