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Journal : journal of multidisciplinary applied natural science

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.
Chemical Profile of The Ethyl Acetate Extract of Aspergillus sydowi, 22-PLP1-F1, as Antibacterial Agent Against Clinically Resistant Strains of Staphylococcus aureus and Pseudomonas aeruginosa Andi Setiawan; Fendi Setiawan; Susianti Susianti; Wawan Abdullah Setiawan; Peni Ahmadi; Riski Pangestu; John Hendri; Ni Luh Gede Ratna Juliasih
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.2774-3047.238

Abstract

Mangrove endophytic fungi can produce bioactive substances with diverse  biological functions. This study aims to evaluate the chemical profile of mangrove fungal endophytic extracts that inhibit clinical pathogenic bacteria resistant to various antibiotics. The fungi were collected from Petengoran mangrove forest, Lampung Province. Fungal isolates were grown on shrimp shell media using solid-state fermentation for 14 days. The fungal biomass was extracted using ethyl acetate, and the active components were evaluated using thin layer chromatography. The extract was partitioned with dichloromethane/water and its bioactivity was tested using TLC-bioautography and agar diffusion methods. The active fraction was identified using LC-MS/MS. The LC-MS/MS data was interpreted with SIRIUS 5.8.6, and the drug-likeness and toxicological characteristics were assessed using ADME/Tox and STopTox machine learning tools. Morphological analysis showed that isolate 22PLP1F1 was an Aspergillus sp., with spherical conidia at the hyphae tips. Through phylogenetic analysis it was confirmed that isolate 22PLP1F1 is Aspergillus sydowii with similarity 98.9%. Initial TLC examination indicated the production of alkaloids, polypeptides, and steroids. Antibacterial assays showed that the polar portion inhibited multi-drug resistance (MDR) Staphylococcus aureus, while the active fraction at 2 mg/mL inhibited MDR Pseudomonas aeruginosa. LC-MS/MS analysis revealed a major chromatogram peak at a retention time of 8.67; m/z 488.2196, suggesting a novel derivative of a compound at a retention time of 7.82; m/z 446.208. ADME/Tox analysis indicated that the compounds do not penetrate the BBB but remain in the GI absorption region. Further research is needed to elucidate the active compounds’ mechanism of action and conduct bioengineering studies.
Co-Authors Ade Yonata Adilla Justisia Aditya Kusumaningtyas Hudisaputeri Aditya Permana Agusta Saraswati Agustyas Tjiptaningrum Ahmad Farizan Radhitya Ahmad Syah Putra Ainin Aniah, Pratiwi Ajeng Defriyanti Pusparini Akuba, Nanda Nurrohim Aldo Fatejarum Ambarwati, Yuli Andhini, Friska Andi Setiawan Andrian Rivanda Andriansah, M. Anggi Setiorini Anggraeni Janar Wulan Anggraeni Janar Wulan, Anggraeni Janar Anisa Nuraisa Jausal Anisa Nuraisa Jausal Arif Setiawansyah Arini Meronica Arninda Rahman Atmajaya, Yudhi Audya Pratiwi Putri Riyanda Ayu Ningsih Ayu Tiara FItri Azkiya Bahren Nortajulu Balqis Mezzaluna D'Azzuri Bara Ade Wijaya Suprayitno Bayu Anggileo Pramesona Betta Kurniawan betta kurniawan Betta Kurniawan, Betta Buana, Faris Agung Cana, Arla Erit Siktia Catur Ariwibowo Catur Ariwibowo Damayanti, Putri Daulay, Suryani Agustina Dedi Hermawan Devi Rahmadiani Diah Septia Liantari, Diah Septia Dian Isti Angraini Dian Isti Angraini Dyah Wulan Sumekar Dyah Wulan Sumekar Rengganis Wardani Dyah Wulan Sumekar Rengganis Wardani Endro Prasetyo Wahono Ersa, Rakhmigasti Citra Ety Apriliana Ety Apriliana Ety Apriliana Eva Lusina, Septia Evi Kurniawati, Evi Evi Kurniawaty Exsa Hadibrata Fahrezi Fathilla Farida Hakim Lamuhammad Fatriyadi Suwandi, Jhons Febrianti, Arlin Fendi Setiawan Fitri Sofiatin Fitria Saftarina Gemayangsura Gemayangsura Gemayangsura, Gemayangsura Giok Pemula Giska Tri Putri Hadibrata, Exsa Hana Muthi'a Putri Handayani Dwi Utami Hanna Mutiara, Hanna Happy, Terza Aflika Hardiansyah, Ridwan Hendra Tarigan, Sibero Hendri Busman Hendri Busman Hijami, Nurul 'Afifah Ibnu Fadilah Indri Windarti Intan Kusumaningtyas Intanri Kurniati Irawan Budi Waskito Irma Liani Ismunanto, Aziza Regina Kinasih Isvari, Gusti Ayu Made Prathita Iswandi Darwis Janar Wulan, Anggraini Jausal, Anisa Nuraisa Jhons Fatriyadi Suwandi John Hendri Joni, Agnesia Priskila Justisia, Adilla Kamalia, Avissa Medina Khairun Nisa Khairun Nisa Kinanti Rahmadhita Kurniawaty, Evi Lanang Rachmadi M. Ridho Ulya M. Yusran Mallarangeng, Andi Nafisah Tendri Adjeng Marcellia, Selvi Maya Ganda Ratna Mayasari, Diana Mela Liberti Octoriani Simaremare Merry Indah Sari Muhamad Yogie, Fadli Muhammad Ariq Naufal Muhammad Yogie, Fadli Muhartono Muhartono Muhartono Muhartono Muhartono Sudarmo Kasban Nabila Shafira Naufal, Muhammad Ariq Ni Luh Gede Ratna Juliasih Ni Putu Sari Widiyani Nisa Karima Nisa Karima Novianty, Detty Novita Carolia Novita Carolia Nurhasanah Nurhasanah Oktadoni Saputra, Oktadoni Oktafany Oktafany Ovalia, Nora Wilya Pemula, Giok Peni Ahmadi Pratiwi, Ainin Aniah Putri, Najwa Naraniya Putu Ristyaning Ayu R Supriyanto Rachel Junita Sitepu Ramadhana Komala Rasmi Zakiah Oktarlina Ratna Dewi Puspita Sari Ratna, Maya Ganda Ratri Mauluti Larasati Reimma Emily Rachman Rengganis Wardani, Dyah Wulan Sumekar Reni Zuraida Rianto, Muhamad Arif Rie Dahniar Marissa Marpaung Rika Lisiswanti Rika Oktaria Rinawati Rinawati Risal Wintoko Riski Pangestu Risti Graharti Rizki Hanriko Rodiani Rodiani Rodiani, Rodiani Roro Rukmi Windi Perdani, Roro Rukmi Rosbhaiti Chodijah Rudianto, Waluyo Rudiyanto, Waluyo Ruslani, Nada Oktista Sangging, Putu Ristyaning Ayu Septia Eva Lusina Septiani, Linda Siti Raqiya Rasyid Smith Imanuel Saputra Sofyan Musyabiq Wijaya Soraya Rahmanisa Soraya, Yeni Sri Agustina Suharmanto Suharmanto Suharmanto Sulthan Alam Yasyfa Surriandari, Latifah Dwi Suryadi Islami Suryani Agustina Daulay Sutarto Sutarto Sutarto Sutopo Hadi Sutyarso Sutyarso Sutyarso Sutyarso Sutyarso Syafira Alifia Audiani SYAIFUL BAHRI Syaiful Bahri Syazili Mustofa Tara Aulianova Tasya Hani Fatwa Tri Umiana Soleha Tutik Ernawati Victoria Hawarima W, Dyah Wulan Sumekar R. W., Dyah Wulan Sumekar R. Waluyo Rudianto Waluyo Rudiyanto Wardani, Dyah Wulan Wawan Abdullah Setiawan Wido Gamani Worocahyo, Avis Meyvika Yadika, Adilla Dwi Nur Yolanda Fratiwi Yudhi Atmajaya Yudho Prabowo, Arif Yunianto, Andi Eka Yuningrum, Hesti Zahra, Aulia Jannatuz Zakiah Zakiah