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All Journal JURNAL KIMIA SAINS DAN APLIKASI Bionatura Farmaka Jurnal Sains Materi Indonesia Alchemy : Journal of Chemistry Jurnal Matematika & Sains Dharmakarya : Jurnal Aplikasi Ipteks Untuk Masyarakat Indonesian Journal of Pharmaceutical Science and Technology IDJP (Indonesian Journal of Pharmaceutics) Medical Laboratory Technology Journal Indonesian Journal of Chemistry JFIOnline Jurnal Ilmu Kefarmasian Indonesia Media Karya Kesehatan Majalah Farmasetika Jurnal Ilmiah Farmako Bahari Makara Journal of Science Journal of Pharmaceutical and Sciences.
Aliya Nur Hasanah
Fakultas Farmasi, Universitas Padjadjaran
Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Economics, Econometrics & Finance Energy Engineering Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Nursing Public Health

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Journal : JURNAL KIMIA SAINS DAN APLIKASI

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In Silico Study of Organo-selenium with PPAR-γ and NF-κB Receptors for Cardiovascular Protection Shalihat, Ayu; Suhandi, Cecep; Hasanah, Aliya Nur; Mutakin, Mutakin
Jurnal Kimia Sains dan Aplikasi Vol 29, No 1 (2026): Volume 29 Issue 1 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.1.30-38

Abstract

Cardiovascular disease (CVD) continues to represent a significant global health challenge, leading to the need for new and more effective therapeutic approaches. Organo-selenium compounds have potential as antioxidants and anti-inflammatory agents, which may help protect the heart and vascular system. However, the molecular mechanisms by which Organo-selenium exerts its cardioprotective effects are still not fully understood. The interaction with key regulatory pathways such as peroxisome proliferator-activated receptor gamma (PPAR-γ) and nuclear factor kappa B (NF-κB) has not been clearly defined. Therefore, this study aims to investigate the molecular interactions between organo-selenium compounds and the PPAR-γ and NF-κB-inducing kinase receptors in the context of cardiovascular protection. Molecular docking simulations were performed using the ligand-binding domain of PPAR-γ and the 20 organo-selenium ligands. The binding affinities and interactions between organo-selenium and receptors were analyzed. Among the screened organo-selenium ligands, compound 13 exhibited the most favorable binding affinity toward both PPAR-γ and NF-κB compared to the native ligand. Based on these results, compound 13 was selected for molecular dynamics simulations. The molecular dynamics study, using parameters such as RMSD, RMSF, SASA, and the Gyration plot, shows that compound 13 with PPAR-γ exhibits better stability and flexibility. At the same time, the NF-κB interaction, though stable, may be less energetically favorable than the native ligand. These interactions suggest that compound 13 (Ebselen) may modulate PPAR-γ activity, thereby influencing cell signaling pathways involved in cardiac protection. Overall, the findings suggest that modulation of the PPAR-γ pathway by compound 13 may represent a promising mechanism in cell signaling for cardiovascular protection.
Co-Authors Ade Zuhrotun Ahmad Muhtadi AKBAR ROZAAQ MUGNI Akhmad Sobarudin Ameilia Ameilia Amelia Soyata Andini, Alfita Nur Anis Khoerunisa Anis Khoerunisa, Anis Anisa Desy Ariyanti Antonius Herry Cahyana Ardiansah, Bayu Badriah Afriani Buchari - Chandra, Felix Christina Damayanti Danni Ramdhani Driyanti Rahayu Ellin Febrina Emil Budianto Emil Budianto Fenadya Rahayu Agustriono Fikri Nazaruddin Firdha Senja Maelaningsih GHALIB SYUKRILLAH SYAHPUTRA Gia A. Faradiba Hendra Wijaya Henny Purwaningsih Henry Ng Henry I Gede Bayu Somantara Ibrahim Dalli Ida Ayumiati Ida Musfiroh Ida Musfiroh Ida Musfiroh Ida Musfiroh, Ida Ike Susanti Ike Susanti Jayadi, Inneke Karen Low Ka Ling Kelvin F. Pratama Laffyanto, Dionisius Luki Yogaswara Yusuf Luluk Luqyana Zahrah Taqiudina Mahdiyah Maryam Nur Afifah Maryana, Rianti Mawaddah, Nadiya Widda Meilia Suherman Meilia Suherman, Meilia Melisa Intan Barliana Merly, Siti Michelle Ferdinand Muchtaridi Muchtaridi Muhammad Fauzi Muhammad Rizki Nugraha Mulyadi, Ananda Putri Aulia Mutakin Mutakin Mutakin Mutakin Mutakin Mutakin Nadia Fauziah Rahmadiani Nasrul Wathoni Noer Erin Meilina Nur hayati Nurike Susendi Nyi Mekar Saptarini Priska Primandini Priskila O Dwiestri Priskila O Dwiestri, Priskila O Putri Nur Azizah, Putri Nur Rahmah, Raisya Rahmana Emran Kartasasmita Rembulan Kusmawati Rembulan Kusmawati, Rembulan Rieda Nurwulan Septyani Rimadani Pratiwi Rr. Sulistiyaningsih Samuel David Makoil Shalihat, Ayu Shelvy Elizabeth Suherman Slamet Ibrahim - Soni, Dang Sri Adi Sumiwi Sri Agung Fitri Kusuma Sri Agung Fitri Kusuma, Sri Agung Sriwidodo B Sriwidodo B, Sriwidodo Sriwidodo Sriwidodo Sriwidodo Sriwidodo Sriwidodo Sriwidodo, Sriwidodo Sudirman Sudirman Suhandi, Cecep Sukri, Tony Taofik Rusdiana Utama, Aris Eka Utari, Triesye VANIA PUTRI Widajanti Wibowo Wisnu A. A Wiwiek Indriyati Wiwiek Indriyati, Wiwiek Yoga Windhu Wardhana Yoppi Iskandar Yoppi Iskandar