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All Journal Buletin Hama dan Penyakit Tumbuhan Katalogis Jambi Medical Journal : Jurnal Kedokteran dan Kesehatan Media Teknologi Hasil Perikanan JURNAL ILMIAH PLATAX CHEMISTRY PROGRESS JURNAL KIMIA SAINS DAN APLIKASI Jurnal Natur Indonesia Teknika Jurnal Kedokteran dan Kesehatan : Publikasi Ilmiah Fakultas Kedokteran Universitas Sriwijaya Medical Journal of Indonesia Indonesian Journal of Forestry Research Jurnal Penelitian Hutan dan Konservasi Alam DEDIKASI JURNAL MAHASISWA Jurnal Penelitian Pascapanen Pertanian Alchemy Jurnal Penelitian Kimia JURNAL LPPM BIDANG SAINS DAN TEKNOLOGI Journal of Agromedicine and Medical Sciences Jurnal Ekonomi Pembangunan: Kajian Masalah Ekonomi dan Pembangunan JEA17: Jurnal Ekonomi Akuntansi BERITA BIOLOGI Majalah Kedokteran Sriwijaya Biomedical Journal of Indonesia Jurnal Kesehatan AGROLAND: The Agricultural Sciences Journal JFMR (Journal of Fisheries and Marine Research) Jurnal Ilmiah Universitas Batanghari Jambi Al-Kimia Syifa' MEDIKA: Jurnal Kedokteran dan Kesehatan Jurnal Elektronika dan Telekomunikasi Martabe : Jurnal Pengabdian Kepada Masyarakat EKOLOGIA : Jurnal Ilmiah Ilmu Dasar dan Lingkungan Hidup Jurnal Entomologi Indonesia Economics and Finance in Indonesia Jurnal Analis Medika Biosains (JAMBS) Jurnal Agronomi Tanaman Tropika (JUATIKA) DIKEMAS (Jurnal Pengabdian Kepada Masyarakat) Bioscientia Medicina : Journal of Biomedicine and Translational Research Jurnal Riset Akuntansi Aksioma Jurnal 'Aisyiyah Medika Jurnal Ilmiah Kesehatan Jurnal Ilmiah Permas: Jurnal Ilmiah STIKES Kendal Jurnal STEI Ekonomi Jurnal Akuntansi dan Manajemen Jurnal Ilmiah Manajemen Kesatuan Community Development Journal: Jurnal Pengabdian Masyarakat Indonesian Journal of Global Health research Budapest International Research and Critics Institute-Journal (BIRCI-Journal): Humanities and Social Sciences Serambi Journal of Agricultural Technology Jurnal Akuntansi dan Keuangan Kontemporer (JAKK) Jurnal Kesehatan Tambusai Jurnal Pengabdian Masyarakat: Humanity and Medicine International Journal of Global Accounting, Management, Education, and Entrepreneurship (IJGAME2) Warta AKAB Bioscientia Medicina : Journal of Biomedicine and Translational Research Community Research Of Epidemiology (CORE) INSECTA: Integrative Science Education and Teaching Activity Journal Jurnal Bisnis Mahasiswa International Journal of Social Science, Educational, Economics, Agriculture Research, and Technology (IJSET) Golden Ratio of Mapping Idea and Literature Format Jurnal Akuntansi, Manajemen Dan Ekonomi Islam (JAM-EKIS) Jurnal Akuntansi dan Keuangan Sisfo: Jurnal Ilmiah Sistem Informasi Jurnal Akuntansi Keuangan dan Bisnis KINDAI : Kumpulan Informasi dan Artikel Ilmiah Manajamen dan Akuntansi GALENICAL : Jurnal Kedokteran dan Kesehatan Mahasiswa Malikussaleh Makara Journal of Science Journal of Accounting and Finance Management (JAFM) Jurnal Akuntansi Syariah (JAkSya) Unisia Jurnal Ilmiah MEA (Manajemen, Ekonomi, dan Akuntansi) Eastasouth Journal of Impactive Community Services Analit: Analytical and Environmental Chemistry Jurnal Kabar Masyarakat Nusantara Community Empowerment Review Jurnal Mahasiswa Ilmu Kesehatan Jurnal Teknologi Lingkungan Molekul: Jurnal Ilmiah Kimia Jurnal Pendidikan Islam Anggaran: Jurnal Publikasi Ekonomi dan Akuntansi Jurnal ABDIMAS MUTIARA Nusantara Entrepreneurship and Management Review Jurnal Pengabdian Masyarakat Indonesia (JPMI) Jurnal Kesehatan Cendikia Jenius Jurnal Medika: Medika Tali Jagad Jurnal Ilmiah Manajemen ROCE : Jurnal Pertanian Terapan WISDOM : Jurnal Pengabdian Kepada Masyarakat Wisdom Scientific Contribution Oil and Gas LEMBARAN PUBLIKASI MINYAK DAN GAS BUMI Praktek Kerja Lapang Akuntansi JURNAL INSAN CENDEKIA JAPEPAM, Jurnal Pengabdian kepada Masyarakat
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Journal : Molekul: Jurnal Ilmiah Kimia

Molecular Docking Analysis of Hydroxy Chalcones and Flavones from Anisaldehyde and Veratraldehyde as EGFR Inhibitors: Predicting Anticancer Potential Pambudi, Wisnu; Haryadi, Winarto; Matsjeh, Sabirin; Anwar, Chairil
Molekul Vol 19 No 1 (2024)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2024.19.1.8956

Abstract

This study aimed to investigate the potential of hydroxy chalcone and flavone derivatives as inhibitors of the epidermal growth factor receptor (EGFR) with anticancer properties. Molecular docking simulations were conducted using Autodock Tools 1.5.6 and Discovery Studio visualizer. The EGFR protein structure with the PDB code 1M17 was utilized as the receptor, explicitly targeting the binding pocket. Redocking of the reference ligand erlotinib yielded a binding energy of -7.51 kcal mol-1 with an RMSD of 0.54 Å, confirming the accuracy of the docking protocol. The hydroxy chalcone and flavone derivatives exhibited binding energies ranging from -6.50 to -7.67 kcal mol-1 when interacting with the EGFR protein. Among the studied compounds, compound 2',5'-dihydroxy-3,4-dimethoxychalcone (1g) displayed the lowest binding energy. Interactions involving amino acids such as Met769, Ala719, Thr766, Lys721, and Glu738 were identified as crucial hydrogen bonding interactions between the ligands and the EGFR protein. These findings suggest that 2',5'-dihydroxy-3,4-dimethoxychalcone holds strong potential as a tyrosine kinase inhibitor, positioning it as a promising candidate for further development as an anticancer agent. The outcomes of the computational analysis conducted through the pkCSM online platform indicated that the chemical 2',5'-dihydroxy-3,4-dimethoxychalcone had favorable pharmacokinetic characteristics and showed low toxicity levels. Keywords: molecular docking, hydroxy chalcone, flavone, egfr, ADMET
Synthesis and Antibacterial Activity of N-phenyl-3-(4-chlorophenyl)-5-(3,4-dimethoxy-phenyl) pyrazoline Nofiyanti, Estin; Wahyuningsih, Tutik Dwi; BTAG, Noer Laelly; Anwar, Chairil; Nurjanah, Novi; Salman, Nurcholis; Priastomo, Yoga
Molekul Vol 20 No 2 (2025)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2025.20.2.5618

Abstract

ABSTRACT. Compound of N-phenyl-3-(4-chlorophenyl)-5-(3,4-dimethoxy-phenyl) pyrazoline was synthesized by cycloaddition reaction. The structure of the product was chracterized by FTIR, 1H-NMR and 13C-NMR spectrometers. The pyrazoline was screened for antibacterial activity using agar diffusion method against Staphylococcus aureus, Bacillus cereus, Bacillus subtillis, Shigella flexnerri, and Escherichia coli. The pyrazoline had been synthesized from chalcone with phenylhydrazine to give 52.90% yield. Antibacterial screening showed that pyrazoline was active against selected gram positive bacteria. The pyrazoline was found to exhibits an antibacterial activity and its zone of inhibition/concentration against S. aureus (8.75/300), B. cereus (7.75/1000), B. subtillis (6.50/1000), and E. coli (3.50/300). The result showed that pyrazoline which was subtituted with chloro and methoxy, was able to posse broad spectrum of the tested pathogenic bacteria. Keywords: chalcone, pyrazoline, antibacterial
Synthesis, Molecular Docking, and In Vitro Activity Test of Thioxanthenol and Nitrothioxanthone Derivatives As Anticancer Agents Anggraeni, Putri Dian; Jumina, Jumina; Anwar, Chairil; Kurniawan, Yehezkiel Steven
Molekul Vol 20 No 2 (2025)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2025.20.2.10089

Abstract

ABSTRACT. This research aimed to compare, synthesise, study molecular docking, and test the anticancer activity of thioxanthenol, 1-hydroxythioxanthone, 4-nitrothioxanthone, and 2-nitrothioxanthone compounds through in silico and in vitro assays, highlighting their selective cytotoxicity and potential as novel anticancer scaffolds. These four compounds were obtained through reduction and nitration reactions of the thioxanthone. Thioxanthenol compound was obtained through the reduction of thioxanthone using sodium borohydride. The 1-hydroxythioxanthone, 4-nitrothioxanthone, and 2-nitrothioxanthone compounds were obtained from the nitration of thioxanthone compounds. The compounds were characterised using FTIR, GC-MS, 1H-NMR, and 13C-NMR. In vitro cytotoxicity tests were performed using microtetrazolium (MTT) assays against T47D, WiDr, and Hela cancer cell lines and the Vero cell line as normal cells. The molecular docking process was studied to determine the in silico activity of the compounds with protein targets. The reduction reaction produced the thioxanthenol compound as a yellowish-white solid in 40.63% yield. The nitration reaction produced 1-hydroxythioxanthone, 4-nitrothioxanthone, and 2-nitrothioxanthone compounds as light-yellow solids in 33.54%; 29.27%; and 31.71% yield, respectively. The synthesized compounds demonstrated selective anticancer activity against certain cancer cells. Thioxanthenol compound showed an IC50 value of 17.46 µg mL-1 on the WiDr cell line and nitrotioxanthone compound showed an IC50 value of 6.05 µg mL-1 on the T47D cell line. Molecular docking showed that the thioxanthone derivatives might act as the anticancer agent through inhibition of epidermal growth factor receptor (EGFR), P-glycoprotein, and Erα functions. Keywords: anticancer, nitrothioxanthone, thioxanthenol, thioxanthone
Co-Authors A.S. Nasution Achmad Wicaksono Achmad Wicaksono Achmad, Fariz Adeliyah, Novita Dwi Adiwar Adiwar Adiwar, Adiwar Afdhilah, Nur Aini Agustian, Rolando Agustina Ahmad Ghiffari Ahmad Zakaria Aini, Marsela Intan Nur Aini, Nehlam Nur Aji Laksono, Ilham Alifiana Rahmawati Almufidah, Evi Zahroh Alvi Ariyanti, Sindy Rosita Ananda Faridhatul Ulva anandika maharani, Azzahra ayu Andi Hairil Alimuddin Andri Buang Andriani, Rena Angel Litaay, Queen Anggraeni, Putri Dian Anggraini, Alfira Dwi Anggraini, Rizki Maulidianti Anliyanita, Roza Argentina, Fiva Arif Bimantara Arifiani Agustin Amalia Arifuddin, Maulana Rizqi Arisusanto, Wahyu Puput Artanto, Ardi aryani, Inda astri Aryani, Indah Astri Asmalia, Resy Asriani Hasanuddin Aulia Zikri, Syafanissa Aynuddin, . Aynuddin, Aynuddin Ayu Shavira, Febriana Azhari, Dalilah Bagus Widyantara, Aji BAMBANG KUNARTO Bonaventura, Ridho BTAG, Noer Laelly Budi Santoso Budi Utama, Budi Busroni Cahyani, Khiara Asriningtias Choiri, Efendi Choiriyyah, Rif’atul Chusnul Chotimah Cicilia Nancy, Cicilia Cindy Kesty Cut Nelly Dahlang Tahir Dalilah Dalilah Darise, Ramla Ilham Desi Suci Handayani Desrina, R Devi Nur Anisa Dewantoro Lase Dewi Arsinta Dewi Sri Rahayu, Dewi Sri Dian Adhe Bianggo Naue Dian Fahriani Dinda Andini Putri Djanis, Ratnawati L. Djanis, Ratnawati Lilasari Djasmasari, Wittri Djirimu, Moh. Ahlis Djuhria Wonggo Djuhria Wonggo Dwi Budi Santoso Dwi Handayani Dwi Handayani Dwi Putra Wijaya E. Jasjfi Edi Suryanto Edo Tondas, Alexander Edy Suandi Hamid Eichi Septiani Eko Jokolelono Elly Nurachman, Elly Elvi Sunarsih Elviani, Rosyada Endang Sri Lestari Endiyani Endiyani Endiyani Erlyta Septa Rosa Estin Nofiyanti Eunike Mongi Fachrurrazie, . Fadela, Dian Mira Fahmi Fahmi Fahmi, Ismail Farida Millias Tuty Fastabiqul Khoiroh Faudunasokhi Telaumbanua Fetty Herlina Fikroh, Retno Aliyatul Fitriana, Riezca Nur Fitriansyah, Aidil Ghifari, Ahmad Gita Dwi Prasasty Gunawan, Zulfaa Hadi, Wahid Syamsul Hafsah Hafsah Hafyarie Harnan Hajar, Aprilita Halidah Halidah, Halidah Hanapi, Hariani Hapin Afriyani Hariyanto, Widia Eka Haryanto, Didid Hasan Hatipah Herizal Herizal Hernita Hernita Herry Hermansyah Holisoh, Holisoh Humeira Hutagalung, Fajar Y.S.T. Ibad, Irsyadul Iche Andriyani Liberty, Iche Andriyani Ika Rezvani Aprita Ika Rezvani Aprita Indra Akbar Indrayani Irhami Irhami Irhami Irmayanti Irmayanti Irmayanti Irmayanti Irmayanti, Irmayanti Irmayanti, Miss Irna Nursanti Irsan Saleh Irwansyah, Defi Istiarto Istiarto Izzulhaq, Muhammad Agung Jafar, Moh. Ikram Januar Sitorus, Rico Jhon Riswanda Jojo Hidayat Jumina Jumina Kafidin Muzakki Kalvin Albert Parinding Kamarza Mulia Kamarza Mulia, Kamarza Khoiroh, Fastabiqul Komda Saharja Kurnia Kurniawan, Muh Kurniawan, Yehezkiel Steven Kussuryani, Yanni Kussuryani, Yanni Laendatu Paembonan Lestari, Dewi Arum Lien Damayanti Lukmannulhakim Putra M. Athuf Thaha Maghfirah Maghfirah Marhawati Mappatoba Marlina Martadiansyah, Abarham Maskuri Maskuri Maulidan Firdaus Mayrena, Whindi Ayu Melpa Yohana Sianipar Miftahurrizqiyah, Miftahurrizqiyah Mirnawati Mirnawati Mirza, Muhammad Raffi Mizar Liyanda Moh. Rasyid Ridho Mongi, Eunike Muammar Khaddafi Mudinillah, Adam Muh Kurniawan Muhaimin Ramdja Muhammad Baharul Iman Muhammad Ihsan Muhammad Irsan Saleh Muhammad Ridho Sadewa Muhammad Syahrul Mubarok Mulla Kemalawaty Mulyaningtyas, Wishni Lestarini Mulyanti Munandar, Nurharis Mustofa Mustofa Muzakki , Kafidin Mu’awanah, Isnin Aulia Ulfah Nabilla Nadine Nadia Amaliani Nadia, Syarifah Nafis, M. Azie Azizman Nahrani, Ulya Najmah, Najmah Nasrita nFN Supriyanto nFN Sutardi Niharo, Nishfu Syahrin Nolly Julfery Nompo, Sahara Novita Dwi Adeliyah Noviyanti Eliska Nur Aini Afdhilah Nur Alam Fajar Nur Alam Fajar Nur Qomariyah Nuraini, Kalila Nurdiani Nurdiani, Nurdiani Nurdiani, . Nurhayati Nurjanah, Novi Nurohmah, Beta Achromi Nuswil Bernolian Oktaviani, Suci Pambudi, Wisnu Permana, Adhi pian, Intan Tirsa Praciana, Yuvi Arinta Prameswarie, Thia Prasasti, Gita Dwi Pratama, Ardhya Ayu Prayitno, Tono Eko Priastomo, Yoga PUJI LESTARI Purnomo, Abdul Harits Putra, Restu Frandana R. A. Leni Septiana R. Desrina Rachmi, Silvia Rachmy, Silvia Rahman, Maizar Rahmatullah, Ilham Ramadhantri, Rizkha Ramayanti, Indri Reinner Ishaq Lerrick Respati ., Respati Retno Aliyatul Fikroh Ria Febrianti Rico Januar Sitorus Ristanti, Ririn Rita Sunartaty Rizki Amy Lavita Rosalina Rosalina Rosalina, . Rostika Flora Rostika Flora Rotama, Bintang Armando Sabirin Matsjeh Sabrina Ainur Haliza Salman, Nurcholis Salvari Gusti Ayu Dwi Putri Saprudin Saprudin Saraswati Annisa Sarbaini Sarbaini Saudah Sharfina, Diana Shiddiq, Abdul Halim Shobih Shobih Sinung Hendratno, Sinung Sita Dewi, Aditya Sitorus, Rico J Soetrisno Hadi Sri Agustina Sri Juari Santosa Sri Raviani Styani, Erna Sudirman Sukandar Djokosuhardjo Sumardjo, Damin suparman suparman Suraiya Nazlia Suri Purnama Febri Surmin, Azalia Sabila Andi Suryaman, Ade Susilawati Susilawati Susilawati, Susilawati Susiwati, Susiwati Switha, Elfinchia Tiara Syafriyandi Syaputra, Dadang Syarif'ah, Siti Nur Syarifah Nadia Tambunan, Jenny Anna Margaretha Taslimah Taslimah Theodorus Theodorus Titin Aryani Tri Muji Susantoro Tri Muji Susantoro, Tri Muji Triyono Triyono Tutik Dwi Wahyuningsih Tyas, Khairunnisa Cahya Panglipuring Veri Ilhadi Verly Dotulong, Verly Virna Muhardina Wadhah, Ambar Nabilah WARDAH, ZAHROTUL Wardani, Anifah Tiara Kusuma Wega Trisunaryanti Wega Trisunaryanti Widiantara, Aji Bagus Widyantara, Aji Bagus Winarto Haryadi Wulandari Widya Kusuma, Yeni Wulandari, Lucia Putri Yanuar, Ananto Yovieta Naura Rochmanning Ayu Yulisda, Desvina yusnita, Reni Zen Hafy Zubaidah, Tantri Risda Zulkarnain, Mohammad Zulvia Maika Letis