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All Journal JURNAL KIMIA SAINS DAN APLIKASI Jurnal Kedokteran Elkawnie Pharmauho: Jurnal Farmasi, Sains, dan Kesehatan Pro Food Lantanida Journal Al-Kimia Acta Pharmaciae Indonesia : Acta Pharm Indo Majalah Farmaseutik Indonesian Journal of Chemistry Jurnal Agrotek UMMat JCES (Journal of Character Education Society) WIDYABHAKTI Jurnal Ilmiah Populer J-Dinamika: Jurnal Pengabdian Kepada Masyarakat Acta Chimica Asiana Amina Lumbung Farmasi : Jurnal Ilmu Kefarmasian SPIN: Jurnal Kimia & Pendidikan Kimia Jurnal Ilmiah Abdi Mas TPB Unram Journal of Multidisciplinary Applied Natural Science Sasambo Journal of Pharmacy INDRA: Jurnal Pengabdian kepada Masyarakat Journal of Molecular Docking Jurnal Pijar MIPA Jurnal Pendidikan dan Pengabdian Masyarakat Molekul: Jurnal Ilmiah Kimia
Agus Dwi Ananto, Agus
Universitas Mataram
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Economics, Econometrics & Finance Education Energy Engineering Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Physics Social Sciences Other

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Journal : Journal of Multidisciplinary Applied Natural Science

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Allyl-Modified of Calix[4]resorcinarene Derivatives for HER2 Inhibition Agents: An In Silico Study Fitria, Anggit; Kurniawan, Yehezkiel Steven; Ananto, Agus Dwi; Jumina, Jumina; Sholikhah, Eti Nurwening; Pranowo, Harno Dwi
Journal of Multidisciplinary Applied Natural Science Vol. 5 No. 2 (2025): Journal of Multidisciplinary Applied Natural Science
Publisher : Pandawa Institute

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.47352/jmans.2774-3047.250

Abstract

Breast cancer is one of the deathliest cancer diseases for women, with high mortality cases. Since breast cancer cells overexpressed HER2 receptors, a computerized structure-based screening was conducted to identify potential HER2 inhibitors as an anti-breast cancer agent. This method can investigate the potency of proposed compounds as potential protein inhibitors. Researchers were interested in studying some synthetic macromolecules, i.e., allyl-modified calix[4]resorcinarenes, through in silico studies as HER2 inhibitors using molecular docking studies. Prospective protein-ligand complexes for HER2 inhibition were further investigated by molecular dynamics simulations for 200 ns on different binding pockets. The allyloxycalix[4]resorcinarene derivative (5A) was identified as the most potential HER2 inhibitor through a computational approach, including molecular docking studies and molecular dynamics simulations. The HER2-5A complex was relatively stable during the 200 ns molecular dynamics run. In addition, the hydrogen bonds formed between blind docking and molecular dynamics simulations are almost unchanged for the HER2-5A complex. The HER2-5A formed with two crucial amino acid residues, i.e., Asp845 and Asn850. Moreover, the data of the molecular dynamics simulations of compounds 5A and 2A demonstrate the stability of both complexes in different binding sites of HER2. These computational results are preliminary data for further synthesis and in vitro evaluation.
Co-Authors Agus saputra Anjar Purba Asmara Baiq Ressa Puspita Rizma Baiq Ressa Puspita Rizma Baiq Sofianti Annisa Candra D Hamdin Candra Dwipayana Hamdin Candra Dwipayana Hamdin Candra Eka Puspitasari Deccati, Rizqa Fersiyana Dian Fathita Dwi Lestari Diantama Hiraswari Rahmadari Diva Almira Dwiki Setyo Nugroho Dyke Gita Wirasisya Erwinayanti, Gusti Ayu Putu Sri Eti Nurwening Sholikhah Evie Kama Lestari Fitria, Anggit Handa Muliasari Handa Muliasari Handa Muliasari Handa Muliasari Handa Muliasari Handa Muliasari Harno Dwi Pranowo I Made Sudarma Iman Surya Pratama Jumina Jumina Kurniawan, Yehezkiel Steven Lalu Aang Robby Dewantara Lalu Husnul Hidayat Lalu Sanik Wahyu F. A Lalu Undrus Yusditia M. G Luh Putu Gina Sri Budiani Maulida Septiyana Mudasir Mudasir Muhsinul Ihsan Muhsinul Ihsan Muhsinul Ihsan Muliasari, Handa Muliasari, Handa Murniyati Murniyati Murniyati, Murniyati ndayani, Yayuk Ni Made Detia Suryadnyani Nokman Riyanto Prasetyo, Niko Pratama, Iman Surya Rahmatul Aini, Siti Ria Armunanto Rian Jumawardi Rizqa Fersiyana Deccati Rizqa Fersiyana Deccati Rizqa Fersiyana Deccati Rizqa Fersiyana Deccati Royana Ari Pratiwi Putri Saprizal Hadisaputra Saprizal Handisaputra Siti Rahmatul Aini Sunarwidhi, Anggit Listyacahyani Suryadnyani, Ni Made Detia Syarah Megianti Fahira Virnia Wanda Utami Wahida Hajrin Wahida Hajrin Widayanti Supraba Winarto Haryadi Windah Anugrah Subaidah Yayuk Andayani Yek Zen Mubarok Yohanes Juliantoni Yohanes Juliantoni Yohanes Juliantoni, Yohanes Yuniarthi Dwi Suputri Yuyun Ramdani