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Molecular Docking Senyawa Fiscalin b, Isoleutherin, Eleutherol, Kaempferol, dan Luteolin pada Tumbuhan Physalis angulata Linn. sebagai Anti Kanker Lidah pada Protein MMP-9 Riani, Nadia Nanda; Saputro, Anjar Hermadi; Auli, Winni Nur; Azizah, Nadya Nur; Simorangkir, Nanda Lenny Yuniaty br; Hutabarat, Stefanny Herlin Natalya; Natalia, Dela
Indonesian Journal of Chemical Science Vol. 14 No. 3 (2025): Indonesian Journal of Chemical Science
Publisher : Prodi Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v14i3.25817

Abstract

Kanker lidah adalah jenis kanker rongga mulut yang agresif dengan angka kejadian dan kematian tinggi, terutama karena diagnosis terlambat dan terbatasnya pilihan terapi efektif. Protein Matrix Metalloproteinase-9 (MMP-9) berperan penting dalam invasi dan metastasis sel kanker lidah dengan kemampuan mendegradasi matriks ekstraseluler, sehingga memfasilitasi penyebaran kanker. Tanaman herbal ciplukan (Physalis angulata Linn.) mengandung senyawa aktif seperti Lutheolin, Isoleutherin, yang berpotensi sebagai agen antikanker. Penelitian ini mengevaluasi afinitas senyawa Isoleutherin, Luteolin, Fiscalin b, Eleutherol, Kaempferol terhadap protein MMP-9 menggunakan metode molecular docking. Hasil menunjukkan Isoeleutherin memiliki energi ikatan bebas terendah (-8,49 kkal/mol), lebih rendah dibandingkan senyawa lain seperti Fiscalin b (-7,74 kkal/mol), Eleutherol (-7,73 kkal/mol), Kaempferol (-7,47 kkal/mol), dan Luteolin (-8,07 kkal/mol). Isoeleutherin memiliki potensi sebagai antikanker lidah walaupun kemampuannya tidak lebih baik dari ligan alaminya.
In Silico Molecular Docking Study of Tulsi (Ocimum sanctum L.) Compounds to VEGFR2 (2XIR) as Potential Liver Cancer Angiogenesis Inhibitors Rahmadi, Muhammad Zaki Ammar; Kaerani Tri Lestari; Mutia Adfi Pratiwi; Nadya Miranda Atiek; Fadhilla Asara; Naura Nurnahari; Winni Nur Auli
Jurnal Ilmu Farmasi dan Farmasi Klinik Vol. 22 No. 2 (2025): Jurnal Ilmu Farmasi dan Farmasi Klinis
Publisher : Universitas Wahid Hasyim Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.31942/jiffk.v22i2.12990

Abstract

Liver cancer development is highly dependent on angiogenesis, the formation of new blood vessels that supply nutrients and oxygen to cancer cells, facilitating tumor growth and metastasis. Vascular Endothelial Growth Factor Receptor 2 (VEGFR2), a receptor tyrosine kinase, represents a promising anti-angiogenesis therapeutic target. Bioactive compounds from tulsi (Ocimum sanctum L.) possess potential anticancer properties, but their specific mechanisms against VEGFR2 in liver cancer require investigation. This study evaluated the interaction potential of tulsi bioactive compounds against VEGFR2 protein structure (PDB ID: 2XIR) through in silico molecular docking analysis. Drug-likeness evaluation was conducted based on Lipinski's rule of five and ADMET profiling. Molecular docking analysis revealed comparative binding performance between two tulsi compounds against VEGFR2. Cirsimaritin demonstrated significant inhibition potential with free binding energy (∆G) of -9.06 kcal/mol, inhibition constant (Ki) of 226.95 μM, and stabilizing interactions with residues PHE1047, VAL848, LEU840, and CYS1045. The native ligand exhibited superior binding affinity with ∆G of -12.68 kcal/mol and Ki of 508.94 pM, indicating greater therapeutic potential for anti-angiogenic liver cancer treatment. Overall, this study is useful for the development of the potential of tulsi bioactive compounds as angiogenesis inhibitors and alternative natural ingredient-based therapies for liver cancer. Further in vitro and in vivo studies are needed to validate the anticancer activity and mechanism of angiogenesis inhibition by these compounds.
Co-Authors Adilla, Annisa Rahma Afada, M. Mufti Afrian, Mahisa Shzara Aghalfi, Revin Rindra Aghalfi Agustin, Desti Agustin, Lanita Ahmad, Winda Tiara Ainiya, Aliva Ainun, Hadhistia Nur Al Iman, Arif Al-Husni, Ihza Adzkiya Mubarak Alhestha, Salsabila Zahra Alika Putriyana Boru Tumanggor Alsadila, Kalista Alya Pinahayu Sakanthi Amalia, Miranti Andriani, Wellen Putri Anggini, Joya Talitha Anggraeni, Fibria Anggraeni, Inggrid Anisah, Nadya Anjani, Arfina Puteri Anjar Hermadi Saputro Arif Al Iman Arif Ashari arif ashari Arrafi, Muhammad Zhafran Aulia, Nanda Aulia, Yasinta Sahma Azizah, Nadya Nur Azti, Zahara Azzahra, Zeta Agustri Azzahrah, Qurrota A’yun Balqis, Selvi Billa, Firly Shalsha Bokshow, Rency Violita Vanden Bulan Rosita Sari Cahyani, Ayu Sukma Cahyani, Nabila Chandra, Nabella Oktaviana Choiriah, Ika Putri Christine Natalia Citra Andini Cristiannanda, Daniel Damayanti Abdul Karim, Dewi Derina Paramitasari Dewi, Intan Azkya Dhea Anggun Ferlinda Dhiya, Syifa Nasywa Dina Putri Agustina Dinda Naila Dhiya Salsabila Dirga Dirga Dwi Wijayanti Dzaki Arrafif Erniningsih, Ni Ketut Evanggeulista, Arnanda Fadhila, Safira Cahya Fadhilla Asara Fadillah, Muhammad Zakki Fahmi, Achmad Gus Fajar Fauzi, Muh Fajriani, Rahmatul Fatonah Fatonah Fauziyya, Riri Fazila, Safia Fazilla, Rizki Fakhri Febrian, Tobi Febriyanti, Kharisma Fida, Marsa Jannatul Fira Anggraini Firgianti, Sinta Rani Firmansyah, Arya Kurnia Fransisca, Ni Putu Vina Gabriela Kasih Mawarni Gacatorina, Alfiraza Geralda, Rifka Grace Sihombing Gusman, Adisti Faradilla Hafid, Gina Mutia Handayani, Kiki Yuli Hanifa, Milla Harmiansyah Hasanah, Siti Fadhilatul Hasnaussalim, Hamidah Hati, Dinda Mutiara Hidayati, Putri Aulia Nurul Hidayaturahmah, Rizky Hutabarat, Stefanny Herlin Natalya Ihza Adzkiya Mubarak Al-Husni Ilham Marvie Ilma Nugrahani Indah Puspita Sari Indah Wulandari intan kusuma wardani Isna Mulyani Jannah, Aryn Fatkhul Kaerani Tri Lestari Kamilaini, Diva Arisanti Karima, Miska Aulia Kartika Sari Ramadhani, Untia Keisya Aurora Natasha Chairunisa Kiki Yuli Handayani Koeswara, Thobias Tantra Kumara, Gusti Made Bagus Kusumawati, Maiya Lianti, Lita Liswatini, Putri Lita Lianti Lulu Zaqia Maharani, Ayu Puspita Maharani, Gita Putri Mariska, Putri Mariska, Soraya Maulidia Rahayyu, Annisa Melki, Yana Putri Amelia Mellina, Echa Dian Mendrofa, Alexander Yoel Harazachi Muflihah, Hanny Muhammad Aditya Nugraha Muhammad Rizky Ramanda Mumtaz, Fakhira Chairunnisa Musa Musa Mutia Adfi Pratiwi Mutiara Putri, Mutiara Nabila Ahlika Ulya Nabila, Novrilia Atika Nadapdap, Ezra Gabriella Oktaviany Nadia Nur Syakilla Nadya Miranda Atiek Nainggolan, Yolanda Petra Napitu, Ade Shinta Maria Br Natalia, Dela Natasya Armelia Putri Natasya, Zaskiya Naura Nurnahari Nisa Yulianti Suprahman Novelina, Laras Nurnahari, Naura Okta Dinata Saputri Okta Nama Putra Pane, Esteria Christina Pangestu, Maryo Adjie Panggabean, Diva Selviana Pasaribu, Romualdo Pramudya, Siti Alifia Prasetyoningrum, Pinasti Pravita, Nabila Cahya Prawicha, Ertika Agtha Primasty, Ratna Dewi Putri Liswatini Putri, Adelia Ofira Putri, Amalia Sonita Putri, Esterike Alfatien Putri, Gladys Ellnora Putri, Tikarahayu Qurrota A`yun Azzahrah Raden Mohamad Herdian Bhakti Rahayyu, Annisa Maulidia Rahma, Annisa Nur Rahma, Sophia Rahmadi, Isnaini Rahmadi, Muhammad Zaki Ammar Rahmadini, Celina Fadila Rajwa, Raihan M Dhiya Ramadhani, Syanindita Lulu Refsya Azanti Putri Regita, Putu Ayu Riana, Elisa Nurma Riani, Nadia Nanda Riri Fauziyya Rislia, Rana Atikah Rizkyka, Fitria Romualdo Pasaribu Rooswita, Putri Amelia Rosviena, Nyi Ayu Fayza Saabirah, Ghania Parsa Saeli, Pinka Mustika Safia Fazila Sakti, Nickyta Salsabila Ira Salsa Nabila Ahlika Ulya Salsabila Fauziah Salsabila, Fathul Aini Saputra, Chandra Prayoga Saputri, Mutiara Anggun Saputri, Syabina Sofa Sari, Desi Puspita Sari, Victoria Rekina Sarini, Sarini Sarmoko Sarmoko Sarmoko Sativa, Nasywa Oryza Sekarsari Yusuf, Mubarika Setiawati, Luh Gede Elen Sigalingging, Yonathan Adi Nugroho Simorangkir, Nanda Lenny Yuniaty br Sitohang, Nada Nikita Sukrasno Sukrasno Sukrasno Suri, Faradila Azzahra Suryaneta Sutjiningsih, Ni Nyoman Ota Syah, Vicky Ardian Syahrizal Nasution Syaikhul Aziz Syakilla, Nadia Nur Tantri Liris Nareswari Tursino, Tursino Ulfa, Lutfiyana Ulisya, Azzaima Ayu Ulya, Salsa Nabila Ahlika Ummi, Ummi Uswatunhasanah, Putri Utami, Amalda Utami, Firanti Putri Utami, Widia Vega, Amelia Vernanda, Pramyudha Vita Julia Saputri Windari, Nurul Irna Wulandari, Valentri Yulanda, Nola Rohmi Eka Yuliana , Rita Yunita, Nadia Rahma Zada Agna Talitha Zada Agna Talitha Zahra, Miralda Zaqia, Lulu Zusela, Titah