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All Journal Tropical Medicine Journal Journal of the Medical Sciences (Berkala Ilmu Kedokteran) Pharmaciana: Jurnal Kefarmasian Jurnal Teknosains Program Kreativitas Mahasiswa - Penelitian Indonesian Journal of Biotechnology Majalah Obat Tradisional Science and Technology Indonesia Indonesian Journal of Chemistry Jurnal Pendidikan Kedokteran Indonesia: The Indonesian Journal of Medical Education Molluca Journal of Chemistry Education (MJoCE) Jurnal Penelitian Pendidikan, Psikologi Dan Kesehatan (J-P3K) Journal of Multidisciplinary Applied Natural Science Occupational and Environmental Medicine Journal of Indonesia Indonesian Journal of Pharmacology and Therapy
Eti Nurwening Sholikhah
Departement Of Pharmacology And Therapy, Faculty Of Medicine, Public Health, And Nursing, Universitas Gadjah Mada
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Education Energy Environmental Science Health Professions Immunology & microbiology Industrial & Manufacturing Engineering Materials Science & Nanotechnology Mathematics Mechanical Engineering Medicine & Pharmacology Neuroscience Nursing Physics Public Health Social Sciences

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Journal : Journal of Multidisciplinary Applied Natural Science

 1 
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.
Antiplasmodial and Metabolite Profiling of Hyrtios sp. Sponge Extract from Southeast Sulawesi Marine Using LC-HRMS, Molecular Docking, Pharmacokinetic, Drug-likeness, Toxicity, and Molecular Dynamics Simulation Pulung, Maria Ludya; Swasono, Respati Tri; Sholikhah, Eti Nurwening; Yogaswara, Radite; Primahana, Gian; Raharjo, Tri Joko
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.2774-3047.259

Abstract

Hyrtios sponge is known to possess alkaloid compounds that may exhibit in vitro activity against Plasmodium falciparum. The aim of this study was therefore to isolate and characterise the antiplasmodial active compounds of Hyrtios sp. Sponges collected from the island of Podang-Podang, South Sulawesi, Indonesia. In addition, the LC-HRMS analysis was performed on the active fractions of methanol and ethyl acetate extract to evaluate their antiplasmodial activity. We also validated the in silico antiplasmodial activity of PfDHFR-TS with molecular docking, pharmacokinetics, drug likeness, toxicity, and molecular dynamics analysis. The molecular docking studies showed that the synthesized extremes would have high binding affinity to PfDHFR-TS, thus confirming their potential as powerful enzyme inhibitors. Moreover, the pharmacokinetic and drug-likeness calculations showed that all compounds met the requirements for sufficient resistance and bioavailability, indicating potential as therapeutic candidates. The results of the toxicity analysis indicated that the compounds had a relatively good safety profile, but some potential adverse reactions in the renal and cardiac vasculature could not be excluded. Molecular dynamics simulations confirmed that the complexes formed between the ligand and the target were stable, and the low RMSD value indicated that the active site interactions were also quite stable. These observations reinforce the notion that the extract from Hyrtios sp. not only shows remarkable antimalarial activity but also exhibits pharmacological properties of a prospective drug candidate, which encourages further work in the development of malaria combination therapy both in clinical assessment and comprehensive mechanism of action investigation.
Co-Authors Achmad Djunaidi Achmad Djunaidi Adisty Ridha Damasuri Adisty Ridha Damasuri ADITYA NUGRAHA Aditya Nugraha Agus Dwi Ananto, Agus Anak Agung Ayu Niti Wedayani Anak Agung Ngurah Nata Baskara Andi Hairil Alimuddin Bayu Putra Chairil Anwar Chairil Anwar Danang Setia Budi Demianus Tafor Demianus Tafor Dian Permata Sari Dwi Aris Agung Nugrahaningsih Ema Damayanti Erna Kristin Erwin Astha Triyono Faris Hermawan Fatimi, Hana Anisa Fitria, Anggit Gandes Retno Rahayu Harizal Harizal Harno Dwi Pranowo Harno Dwi Pranowo Harno Dwi Pranowo Hera Nirwati Iin Narwanti Ikhsan Nur Salim Ikhsan Nur Salim Iqmal Tahir JAKA WIDADA Jeffry Julianus Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Jumina Kasta Gurning Kurniawan, Yehezkiel Steven Laela Hayu Nurani Mae Sri Hartati Wahyuningsih Mahardika Agus Widjayanti Mahardika Agus Wijayanti Mahardika Agus Wijayanti Mahardika Agus Wijayanti Mahardika Agus Wijayanti Marlinda, Wade Masriani . Maulina Diah Maulina Diah Maya Dian Rakhmawatie Mega Pandu Arfiyanti Mia Munawaroh Yuniyanti Muhammad Idham Darussalam Mardjan Muhammad Kusumawan Herliansyah Muhammad Yusron Maulana El-Yunusi Mujur Mujur Mustafa Mustafa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Mustofa Muthia Rahayu Iresha Muthia Rahayu Iresha Nendrowati Nendrowati Ngatidjan Ngatidjan Nursofia, Baiq Ike Pramana Pananja Putra Pratiwi, Woro Rukmi Pratiwi, Woro Rukmi Priastomo, Yoga Primahana, Gian Priska Ernestina Tenda Priyangga, Krisfian Tata Aneka Pulung, Maria Ludya RATNA SARI Ratna Sari Respati Tri Swasono Rul Afiyah Syarif Ruslin Hadanu Sabirin Mastjeh Sabirin Mastjeh Sabirin Mastjeh Sabirin Mastjeh Sabirin Matsjeh Sabirin Matsjeh Samekto Wibowo Samekto Wibowo Setyo Purwono Sitarina Widyarini Susi Iravati Susi Iravati Tri Joko Raharjo Tri Murini Wahyu Nitari Wahyu Widyaningsih Wibowo, Susalit Setya Widya Wasityastuti Winarto Haryadi Wiyono, Tri Yacobus Christian Prasetyo Yogaswara, Radite Yudha, Ervan Yuniyanti, Mia Munawaroh Zulfa Faiqoh