| Issue | Title | |
| Vol 25, No 5 (2025) | A Computational Method of Investigating Natural Substances from Cyperus rotundus L. as Potential Brown Planthopper Nilaparvata lugens (Stål) Acetylcholinesterase Inhibitors | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Saqib Hussain Bangash, Chen-Yang Wei, Akbar Ali, Muhammad Ibrahim, Fan-Dan Li, Amjad Hussain, Wen-Wei Tang | ||
| Vol 22, No 5 (2022) | A Computational Design of siRNA in SARS-CoV-2 Spike Glycoprotein Gene and Its Binding Capability toward mRNA | Abstract Full Text PDF |
| Arli Aditya Parikesit, Arif Nur Muhammad Ansori, Viol Dhea Kharisma | ||
| Vol 25, No 3 (2025) | Goat Milk Casein Peptides as Potential α-Amylase Inhibitors: A Computational and Experimental Approach | Abstract Full Text PDF |
| Gavriel Hagai Paulus Sumlang, Rumaisha Lale Handoyo, Marlyn Dian Laksitorini, Endang Astuti, Tri Joko Raharjo | ||
| Vol 25, No 5 (2025) | Design, Synthesis, In-Silico Study of Novel Benzofuran Thiazolyl Hydrazones as Anticancer Agents Targeting EGFR Kinase | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Sonali Sandeep Shinde, Jaydeo Tirthraj Kilbile, Sachin Shivling Bhusari, Pravin Shridhar Wakte | ||
| Vol 19, No 4 (2019) | Synthesis, Cytotoxicity Evaluation and Molecular Docking Study of N-Phenylpyrazoline Derivatives | Abstract Full Text PDF |
| Artania Adnin Tri Suma, Tutik Dwi Wahyuningsih, Mustofa Mustofa | ||
| Vol 25, No 1 (2025) | Chemical Profiling Ethyl Acetate Extract of Basilicum polystachyon Leaves and Exploration of Anticancer SIRT1 Inhibitors Using In Silico Approach | Abstract Full Text PDF |
| Tukiran Tukiran, Muhammad Raihan | ||
| Vol 25, No 1 (2025) | Synthesis of Some Metal Complexes with New Heterocyclic Ligand (5-(((2-(3-(1H-indol-3-yl)acryloyl)phenyl)amino)methylene)-2-thiooxodihydropyrimidine-4,6(1H,5H)-dione) and Their Biological Effectiveness as Antioxidant and Anti-Cancer | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Thanaa Abdul Ameer Hilal, Ibtihal Kadhim Kareem | ||
| Vol 22, No 6 (2022) | Synthesis of N-phenethyl-p-methoxycinnamamide and N-morpholinyl-p-methoxycinnamamide, In Vitro and In Silico Study as α-Glucosidase Inhibitor | Abstract Full Text PDF |
| Herlina Rasyid, Firdaus Firdaus, Syadza Firdausiah, Nunuk Hariani Soekamto, Seniwati Seniwati, Riska Mardiyanti, Reynaldi Reynaldi, Andi Eka Sri Rahayu, Wahyu Dita Saputri | ||
| Vol 25, No 4 (2025) | In Silico Study of Alkaloid Compounds from Sida rhombifolia (Sidaguri) as Antimalarial Agents Targeting Plasmodium falciparum Dihydrofolate Reductase | Abstract Full Text PDF |
| Arfansyah Arfansyah, Anisa Sepyana, Bahrun Bahrun, Muh Ade Artasasta, Herlina Rasyid | ||
| Vol 24, No 1 (2024) | Molecular Docking and Molecular Dynamic Investigations of Xanthone-Chalcone Derivatives against Epidermal Growth Factor Receptor for Preliminary Discovery of Novel Anticancer Agent | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Yehezkiel Steven Kurniawan, Ervan Yudha, Gerry Nugraha, Nela Fatmasari, Harno Dwi Pranowo, Jumina Jumina, Eti Nurwening Sholikhah | ||
| Vol 24, No 3 (2024) | Molecular Docking, Synthesis and In Vitro Antiplasmodium Assay of Monoketone Curcumin Analogous from 2-Chlorobenzaldehyde | Abstract Full Text PDF |
| Chessy Rima Mustika, Endang Astuti, Muhammad Idham Darussalam Mardjan | ||
| Vol 25, No 2 (2025) | Study of Potential α-Glucosidase Inhibitor from Tithonia diversifolia: In Vitro, Pharmacokinetics, Toxicology, and Molecular Docking | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Daniel Alfarado, Shaum Shiyan, Ferlinahayati Ferlinahayati | ||
| Vol 22, No 1 (2022) | Computational Design of Thioxanthone Derivatives as Potential Antimalarial Agents through Plasmodium falciparum Protein Inhibition | Abstract Full Text PDF |
| Faris Hermawan, Jumina Jumina, Harno Dwi Pranowo, Eti Nurwening Sholikhah, Muthia Rahayu Iresha | ||
| Vol 25, No 4 (2025) | Design, Synthesis, and Antifungal Analysis of Pyrazoline Derivatives Against Candida Species: A Comprehensive In Vitro and In Silico Approach | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Muhammad Rohim, Yuli Haryani, Neni Frimayanti, Fauzan Zein Muttaqin, Hilwan Yuda Teruna, Rudi Hendra | ||
| Vol 23, No 6 (2023) | Synthesis, Thermal, DFT Calculations, HOMO-LUMO, MEP, and Molecular Docking Analysis of New Derivatives of Imidazolin-4-Ones | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Khedidja Merdja, Choukry Kamel Bendeddouche, Mokhtaria Drissi, Farah Chafika Kaouche, Nassima Medjahed, José Manuel Padrón, Mansour Debdab, Mustapha Rahmouni, El Habib Belarbi | ||
| Vol 25, No 3 (2025) | Molecular Docking Study of Eugenol and Its Derivatives as Potential Anti-Ischemia Agents for Angiotensin Converting Enzyme (ACE) Inhibition | Abstract Full Text PDF |
| Susy Yunita Prabawati, Karisma Triatmaja, Priyagung Dhemi Widiakongko | ||
| ARTICLE IN PRESS | Synthesis and Antibacterial Evaluation of Novel Ketoprofen Derivatives as Bacterial Transpeptidase Inhibitors via Combined In Silico and In Vitro Approaches | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Rawaa Fathel Abbas, Muthanna Saadi Farhan | ||
| Vol 23, No 2 (2023) | Anticancer Activity of Venom Protein Hydrolysis Fraction of Equatorial Spitting Cobra (Naja sumatrana) | Abstract Full Text PDF |
| Naseer Ahmed, Garnis Putri Erlista, Tri Joko Raharjo, Respati Tri Swasono, Slamet Raharjo | ||
| Vol 25, No 5 (2025) | Toxicity and α-Amylase Inhibitory Potential of Tagetes erecta Leaf Extract: In Vitro and In Silico Approaches | Abstract Full Text PDF |
| Herlina Rasyid, Nunuk Hariani Soekamto, Bulkis Musa, Siswanto Siswanto, Arniati Labanni, Artania Adnin Tri Suma, Nur Hilal A Syahrir, Bahrun Bahrun, Kadek Susi Badrawati, Mohammad Taufik Yusuf | ||
| Vol 21, No 2 (2021) | In Vitro and In Silico Studies of Quercetin and Daidzin as Selective Anticancer Agents | Abstract Full Text PDF |
| Muhammad Sulaiman Zubair, Syariful Anam, Saipul Maulana, Muhammad Arba | ||
| Vol 22, No 3 (2022) | Potential Adenostemma lavenia and Muntingia calabura Extracts to Inhibit Cyclooxygenase-2 Activity as a Therapeutic Strategy for Anti-inflammation: Experimental and Theoretical Studies | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Bagaskoro Tuwalaid, Dyah Iswantini, Setyanto Tri Wahyudi | ||
| Vol 21, No 1 (2021) | Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation | Abstract Full Text PDF |
| Herlina Rasyid, Bambang Purwono, Harno Dwi Pranowo | ||
| Vol 21, No 1 (2021) | CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents | Abstract Full Text PDF |
| Isman Kurniawan, Muhammad Salman Fareza, Ponco Iswanto | ||
| Vol 25, No 3 (2025) | Unlocking the Potential of Papuan Red Fruit (Pandanus conoideus Lamk): A Comprehensive Exploration of Its Role in COVID-19 Inhibition Through Molecular Docking and Molecular Dynamics Simulation | Abstract Full Text PDF |
| Agus Dwi Ananto, Harno Dwi Pranowo, Winarto Haryadi, Niko Prasetyo | ||
| Vol 20, No 2 (2020) | DFT Study, POM Analyses and Molecular Docking of Novel Oxazaphosphinanes: Identification of Antifungal Pharmacophore Site | Abstract Full Text PDF |
| Khadidja Otmane Rachedi, Rania Bahadi, Mohamed Aissaoui, Taibi Ben Hadda, Billel Belhani, Abdeslem Bouzina, Malika Berredjem | ||
| Vol 20, No 5 (2020) | Synthesis, Characterization and Docking Study of Novel Pyrimidine Derivatives as Anticancer Agents | Abstract Full Text PDF |
| Manal Mohamed Talaat El-Saidi, Ahmed Ali El-Sayed, Erik Bjerregaard Pedersen, Mohamed Abdelhamid Tantawy, Nadia Ragab Mohamed, Wafaa Ahmed Gad | ||
| Vol 20, No 4 (2020) | In Silico Study on Interaction and Preliminary Toxicity Prediction of Eleutherine americana Components as an Antifungal and Antitoxoplasmosis Candidate | Abstract Full Text PDF |
| Sophi Damayanti, Nadiyah Athifah Salim Martak, Benny Permana, Adi Suwandi, Rika Hartati, Indra Wibowo | ||
| Vol 20, No 5 (2020) | Identification of Phosphatidylinositol 3-kinase δ (PI3Kδ) Inhibitor: Pharmacophore-based Virtual Screening and Molecular Dynamics Simulation | Abstract Full Text PDF Full Text PDF - Suppl. Data |
| Muhammad Arba, Malindo Sufriadin, Daryono Hadi Tjahjono | ||
| Vol 19, No 2 (2019) | Molecular Docking, Dynamics Simulation, and Scanning Electron Microscopy (SEM) Examination of Clinically Isolated Mycobacterium tuberculosis by Ursolic Acid: A Pentacyclic Triterpenes | Abstract Full Text PDF |
| Dian Ayu Eka Pitaloka, Sophi Damayanti, Aluicia Anita Artarini, Elin Yulinah Sukandar | ||
| Vol 22, No 2 (2022) | Computational Design of Nanobody Binding to Cortisol to Improve Their Binding Affinity Using Molecular Docking and Molecular Dynamics Simulations | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Umi Baroroh, Nur Asni Setiani, Irma Mardiah, Dewi Astriany, Muhammad Yusuf | ||
| Vol 25, No 2 (2025) | Development of Graphene Oxide-Based Antibacterial Agents via ZnO/Eugenol Modification: Experimental and Computational Analysis | Abstract Full Text PDF |
| Karisma Triatmaja, Eko Sri Kunarti, Suyanta Suyanta, Priyagung Dhemi Widiakongko | ||
| Vol 22, No 1 (2022) | Synthesis and Docking Study of 2–Aryl-4,5-diphenyl-1H-imidazole Derivatives as Lead Compounds for Antimalarial Agent | Abstract Full Text PDF |
| Ika Septiana, Bambang Purwono, Chairil Anwar, Beta Achromi Nurohmah, Jufrizal Syahri | ||
| Vol 21, No 6 (2021) | Synthesis and Molecular Docking Studies of New Dispiropyrrolidines on West Nile Virus NS2B-NS3 Protease | Abstract Full Text PDF |
| Nadia Mohamed Yusoff, Hasnah Osman, Mohd. Zaheen Hassan, Mohamed Ashraf Ali, Yeong Keng Yoon, Ezatul Ezleen Kamarulzaman, Muhammad Solehin Abd Ghani, Unang Supratman, Mohamad Nurul Azmi Mohamad Taib | ||
| Vol 19, No 3 (2019) | Docking of New Designed Compounds Derived from 1,6-Dihydro-1,3,5-triazine-2,4-diamine Toward Quadruple Mutant Plasmodium Dihydrofolate Reductase | Abstract Full Text PDF |
| Imam Siswanto, Harno Dwi Pranowo, Mudasir Mudasir | ||
| ARTICLE IN PRESS | Synthesis, Characterization, Docking, and Biological Activity of Cobalt(II), Nickel(II), and Copper(II) Complexes with New Bidentate Derivative of Isoniazid | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Aya Waleed Al-Samarai, Mahmoud Najim Aljibouri, Salam Abbas Hassan Al-Ameri | ||
| Vol 20, No 6 (2020) | Docking-Guided 3D-QSAR Studies of 4-Aminoquinoline-1,3,5-triazines as Inhibitors for Plasmodium falciparum Dihydrofolate Reductase | Abstract Full Text PDF |
| Radite Yogaswara, Maria Ludya Pulung, Sri Hartati Yuliani, Enade Perdana Istyastono | ||
| Vol 23, No 3 (2023) | The Potential of Clerodendrum paniculatum Leaves Fraction as a 3-Chymotrypsin-Like (3CL) Protease Inhibitor of SARS-CoV-2 | Abstract Full Text PDF |
| Muhammad Arba, Arfan Arfan, Yamin Yamin, Muhammad Sulaiman Zubair | ||
| Vol 9, No 2 (2009) | MOLECULAR DOCKING OF D6-ANHYDROERYTHROMYCIN TO rRNA 23S Deinococcus radiodurans AND THE PREDICTION OF ITS ANTIBIOTIC POTENCY |
Abstract Full Text PDF |
| Winarto Haryadi, Umar Anggara Jenie, Retno Sunarminingsih Sudibyo, Harno Dwi Pranowo, Fajar Rakhman Wibowo | ||
| Vol 12, No 2 (2012) | CONSTRUCTION AND OPTIMIZATION OF STRUCTURE-BASED VIRTUAL SCREENING PROTOCOLS TO IDENTIFY CYCLOOXYGENASE-1 INHIBITORS USING OPEN BABEL, SPORES AND PLANTS | Abstract Full Text PDF |
| Enade Perdana Istyastono | ||
| Vol 9, No 1 (2009) | DOCKING STUDIES OF CURCUMIN AS A POTENTIAL LEAD COMPOUND TO DEVELOP NOVEL DIPEPTYDYL PEPTIDASE-4 INHIBITORS | Abstract Full Text PDF |
| Enade Perdana Istyastono | ||
| Vol 21, No 2 (2021) | Synthesis, Molecular Docking, and Evaluation of Some New Curcumin Analogs as Antimalarial Agents | Abstract Full Text PDF |
| Endang Astuti, Tri Joko Raharjo, Putra Boang Manalu, Ilham Satria Putra, Stephanus Satria Waskitha, Junita Solin | ||
| Vol 13, No 3 (2013) | PyPLIF-ASSISTED REDOCKING INDOMETHACIN-(R)-ALPHA-ETHYL-ETHANOLAMIDE INTO CYCLOOXYGENASE-1 | Abstract Full Text PDF |
| Muhammad Radifar, Nunung Yuniarti, Enade Perdana Istyastono | ||
| Vol 14, No 2 (2014) | Retrospective Validation of a Structure-Based Virtual Screening Protocol to Identify Ligands for Estrogen Receptor Alpha and Its Application to Identify the Alpha-Mangostin Binding Pose | Abstract Full Text Pdf |
| Agustina Setiawati, Florentinus Dika Octa Riswanto, Sri Hartati Yuliani, Enade Perdana Istyastono | ||
| ARTICLE IN PRESS | Dysobinol from Chisocheton macrophyllus Selectively Induces G1 Cell Cycle Arrest in MCF-7 Breast Cancer Cells | Abstract Full Text PDF |
| Shabarni Gaffar, Ghina Uli Felicia Tambunan, Ersanda Hafiz, Tati Herlina, Hesti Lina Wiraswati, Nurlelasari Nurlelasari, Ilma Fauziah Ma'ruf | ||
| Vol 15, No 3 (2015) | Computer-Aided Drug Repurposing: A Cyclooxygenase-2 Inhibitor Celecoxib as a Ligand for Estrogen Receptor Alpha | Abstract Full Text Pdf |
| Enade Perdana Istyastono, Florentinus Dika Octa Riswanto, Sri Hartati Yuliani | ||
| ARTICLE IN PRESS | In Silico Analysis, Biological Activity, and ADME Profiling of Flavonoid Compounds Targeting RNA-Dependent RNA Polymerase of DENV-3 | Abstract Full Text PDF |
| Siti Zainatun Wasilah, Tri Wibawa, Nastiti Wijayanti | ||
| Vol 24, No 6 (2024) | One-Pot Synthesis and In Vitro Studies of Calix[4]-2-methylresorcinarene Derivatives as Antimalarial Agents Against Plasmodium falciparum Chloroquine-Resistant Strain FCR-3 | Abstract Full Text PDF |
| Baiq Ike Nursofia, Yehezkiel Steven Kurniawan, Jumina Jumina, Harno Dwi Pranowo, Eti Nurwening Sholikhah, Jeffry Julianus, Susalit Setya Wibowo, Hana Anisa Fatimi, Yoga Priastomo, Krisfian Tata Aneka Priyangga | ||
| Vol 21, No 1 (2021) | Ligand Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies of Asymmetrical Hexahydro-2H-Indazole Analogs of Curcumin (AIACs) to Discover Novel Estrogen Receptors Alpha (ERα) Inhibitor | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Hariyanti Hariyanti, Kusmadi Kurmardi, Arry Yanuar, Hayun Hayun | ||
| ARTICLE IN PRESS | Multifunctional Coumarin-Derived Metal Complexes: Synthesis, Bio-Screening, and In Silico Target Evaluation | Abstract Full Text PDF Full Text PDF-Suppl. Data |
| Zulfiqar Ali Shahid, Rukhsana Tabassum | ||
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Indonesian Journal of Chemistry (ISSN 1411-9420 /e-ISSN 2460-1578) - Chemistry Department, Universitas Gadjah Mada, Indonesia.