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Halimatushadyah, Ernie
Universitas Binawan
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A network pharmacology approach to elucidate the anti-inflammatory and antioxidant effects of bitter leaf (Vernonia amygdalina Del.) Sailah, Illah; Tallei, Trina E.; Safitri, Linda; Tamala, Yulianida; Halimatushadyah, Ernie; Ekatanti, Dewi; Maulydia, Nur B.; Celik, Ismail
Narra J Vol. 4 No. 3 (2024): December 2024
Publisher : Narra Sains Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.52225/narra.v4i3.1016

Abstract

The therapeutic potential of bitter leaf (Vernonia amygdalina Del.) has been established both empirically and in various scientific investigations. However, the molecular pathways related to its possible anti-inflammatory and antioxidant properties remain unclear. Therefore, the aim of this study was to elucidate the molecular interactions between bitter leaf's bioactive compounds and cellular targets involved in these activities. The compounds in bitter leaf were identified using gas chromatography-mass spectrometry (GC-MS) analysis, and subsequently, a network pharmacology approach was employed together with molecular docking and dynamics simulations. Acetonitrile (4.5%) and dimethylamine (4.972%) were the most prevalent compounds among the 38 identified by the GC-MS analysis of bitter leaf extract. The proto-oncogene tyrosine-protein kinase (SRC) demonstrated significant connectivity within the antioxidant network, highlighting its pivotal role in facilitating inter-protein communication. It also exhibited strategic positioning in anti-inflammatory mechanisms based on closeness centrality (0.385). The enrichment analysis suggested multifaceted mechanisms of bitter leaf compounds, including transcriptional regulation and diverse cellular targeting, indicating broad antioxidant and anti-inflammatory effects. Eicosapentaenoyl ethanolamide (EPEA) displayed strong interactions with multiple proteins, including SRC (-7.17 kcal/mol) and CYP3A4 (-6.88 kcal/mol). Moreover, EPEA demonstrated to form a stable interaction with SRC during a 100 ns simulation. In conclusion, the computational simulations revealed that the hypothetical antioxidant and anti-inflammatory actions of bitter leaf compounds were achieved by specifically targeting SRC. However, confirmation using either in vitro or in vivo techniques is necessary.
Co-Authors Agestika, Lina Aji Humaedi Amaliah, Nurmala Angga Rizqiawan Ani Rahayu Anugrahayu, Aprilia Apriani, Dila Ardiansyah, Muhamad Azzahroh, Putry Mauzen Bunga Destiyana Cahyani, Mayassa Fitri Celik, Ismail Dina Fitriana Dinda Widia Apriliani Putri Diren Handayani DWI PUSPITASARI Dyah Ayuwati Waluyo Ekatanti, Dewi Falco Francesco Fatimah, Liyna Febriyanti, Dina Fitri Cahyani, Mayassa Frida Octavia Purnomo Frida Octavia Purnomo Frida Oktavia Punomo Halimatus Sa’diyah Hidyatussabilah, Hidyatussabilah Hidyatus’sabilah, Hidyatus’sabilah Humaedi, Aji Hura, Sadari Illah Sailah Kartika Rahma Kartika Rahma Kholisah, Alisa Komariah Kamerinda, Siti Krismayadi Krismayadi Lukitasari, Nurraya Mariza Lushiana Hakim Maulydia, Nur B. Mayassa Fitri C Moh. Yani Muhamad Yardha Muhammad Da'i Muhammad Nursid Muhammad Rizki Kurniawan, Muhammad Rizki Mutia Sari Wardana Nabilla Ervina Putri Nathania As-Zhara Puspita Putri Novitasari, Anggraeni Nurraya Lukitasari Octavia Purnomo, Frida Putri, Azkharien Meydiana Putri, Dinda Widia Aprilina Putri, Yulia Anggraeni Rahayu , Ani Rahmadianti, Julia Dwi Rasyid Avicena Ratnayani Rizkiyawati Rizkiyawati, Rizkiyawati Rosary Marbun, Ovie Safitri, Linda Sharqony, Muh Aly Simbolon, Clara Bella Steffi Noviana, Maria Suharto, Muhammad Aldila Syafrima Wahyu Syarif Hidayatulloh Syarifah Silvi Alcheret Tamala, Yulianida Tambun, Romauli Telambanua, Merdiani Tri Ardianti Khasanah Trina E. Tallei, Trina E. TRINA EKAWATI TALLEI Triyana, Ni Nyoman Yardha, Muahamad Yulia Anggraeni Putri Yuliana, Agnes Zakiyah, Fatiya Zuleika, Adinda Putri Zulham, Edvan Duta