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All Journal MPI (Media Pharmaceutica Indonesiana) INDONESIAN JOURNAL OF PHARMACY JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Jurnal Riset Farmasi Borneo Journal of Pharmacy
Tegar Achsendo Yuniarta
Pharmaceutical Chemistry Department, Faculty Of Pharmacy, University Of Surabaya, Surabaya
Chemistry Education Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Public Health Other

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Synthesis and Molecular Docking Studies of N’-benzoylsalicylhydrazide derivatives as antituberculosis through InHA enzym inhibition Harry Santosa; Galih Satrio Putra; Tegar Achsendo Yuniarta; Tutuk Budiati
Indonesian Journal of Pharmacy Vol 29 No 4, 2018
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1120.908 KB) | DOI: 10.14499/indonesianjpharm29iss4pp198

Abstract

The specific aims of this study is to synthesize and to study the possible mechanism of N’-benzoylsalicylhydrazide derivatives as an antituberculosis agent through InhA (Enoyl acyl carrier protein reductase) inhibition using in silico method. Five analogues of N’-benzoylsalicylhydrazide were synthesized using microwave irradiation from methyl salicylate as starting material, which yielded 80-90% product on average. This indicates a considerable improvement in terms of effectivity and efficiency, compared to the more conventional method using reflux condition. Character-ization of the compounds were subsequently carried out by UV, FTIR, 1H-NMR, 13C-NMR spectroscopy, which confirmed that the compounds had been successfully synthesized. Ultimately, molecular docking was performed using Molegro Virtual Docker (MVD) on the active site of InhA enzyme to predict the activity of the compounds. The results showed that all compounds performed comparatively well against N-(4-Methylbenzoyl)-4-benzylpiperidine as the native ligand and also yielded lower docking score than isoniazide (INH). From this study it can be concluded that N’-benzoylsalicylhydrazide derivatives could be synthesized using microwave irradiation with good product yield and all of the synthesized analogues are suggested to possess antituberculosis activity via InhA enzyme inhibition. In vitro activity will have to be determined in the future to validate whether N’-benzoylsalicylhydrazide derivatives perform well as a potential antituberculosis agent.
Perbandingan Metode Sintesis Senyawa 1-benzil-3-(4-etil-benzoil)urea dan 1-benzil-3-(4-klorometil-benzoil)urea sebagai Calon Obat Antikanker Farida Suhud; Daryono Hadi Tjahjono; Tegar Achsendo Yuniarta; Galih Satrio Putra; Melanny Ika Sulistyowaty
JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Vol. 8 No. 3 (2021): JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA
Publisher : Universitas Airlangga

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jfiki.v8i32021.277-283

Abstract

Pendahuluan: Pengembangkan obat antikanker yang selektif dari turunan hidroksiurea masih diteliti sampai saat ini. Tujuan: Penelitian ini bertujuan untuk membandingkan metode sintesis senyawa turunan hidroksiurea yaitu 1-benzil-3-(4-etil-benzoil)urea dan 1-benzil-3-(4-klorometil-benzoil)urea. Metode: Optimasi metode sintesis yang dilakukan dengan membandingkan produk hasil sintesis dengan pemanasan refluks dan tanpa pemasanan refluk. Produk yang didapat dilakukan analisis elusidatif meliputi FTIR, 1H-NMR dan 13C-NMR. Hasil: berdasarkan hasil perbandingan metode sintesis menggunakan refluks menyebabkan terbentuknya dua produk samping sehingga perlu dilakukan pemisahan dengan kromatograsi kolom antara produk utama dengan dua produk sampingnya. Metode tanpa pemasanan lebih dipilih karena tidak menghasilkan dua produk hasil samping walaupun rendemen masih dalam rentang 20-30%. Kesimpulan: Metode sintesis senyawa turunan 1-benzil-3-benzoilurea lebih direkomendasikan tanpa pemasanan daripada menggunakan pemanasan refluks, tetapi penelitian kedepannya harus didapatkan metode yang lebih baik untuk mendapatkan rendemen yang lebih besar.
A Review of Theoretical Approach to Sweetness in Chemical Compounds Yuniarta, Tegar Achsendo; Putra, Purnawan Pontana
MPI (Media Pharmaceutica Indonesiana) Vol. 6 No. 2 (2024): DECEMBER
Publisher : Fakultas Farmasi, Universitas Surabaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24123/mpi.v6i2.6820

Abstract

The relationship between humans and the sweet sensation is a challenge in itself. The concept of taste undergoes dynamic transformations throughout human civilization, reflecting individuals evolving preferences and experiences. Taste, as an experiential phenomenon, intricately involves the physiological aspects of the human body, with a direct correlation to signal transmission within the brain. The primary objective of this study is to unravel the chemical characteristics that contribute to the generation of sweet flavours. The research investigates the complex interplay between chemical structures and taste perception by utilizing a comprehensive review of literature from diverse sources, including books and scholarly articles from various publishers. Various analytical techniques, such as ligand-based glucophore modeling, quantitative structure-activity relationships, and the prediction and discovery of sweet receptors, are employed to understand the effects of chemical structures on sweetness. By exploring how the chemical composition of substances influences taste, this research aims to provide valuable insights into the molecular foundations of flavour, advancing our understanding of the complexities that underlie the human gustatory experience. Submitted: 27-08-2024, Revised: 29-10-2024, Accepted: 24-12-2024, Published regularly: December 2024
Discovery of Novel Alkaloids from Magnolia Genus: A Literature Review from 2002-2024 Yuniarta, Tegar Achsendo; Handayani, Rosita
Borneo Journal of Pharmacy Vol. 8 No. 3 (2025): Borneo Journal of Pharmacy
Publisher : Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33084/bjop.v8i3.8563

Abstract

The genus Magnolia, encompassing hundreds of globally distributed species, has a long-standing history in traditional medicine for treating diverse ailments. These species are particularly renowned for their rich array of bioactive compounds, notably alkaloids. This study provides a comprehensive summary of novel alkaloid compounds identified in various Magnolia species within recent years. Through a targeted literature review utilizing Google Scholar and PubMed (2002–2024), we pinpointed nine novel alkaloids and one nitrogen-based compound isolated from four distinct Magnolia species. These newly discovered compounds exhibited promising bioactivities, including significant antiplatelet and anti-acetylcholinesterase effects. Structurally, the majority of these compounds belong to the aporphine and benzylisoquinoline classes, although some display unique configurations, such as glycosidic or N-oxide alkaloids. This review aims to bridge a critical gap in the existing scientific literature regarding the comprehensive documentation of novel alkaloid secondary metabolites found across the diverse Magnolia genus.
An Initial Investigation of the Potential of Robusta Coffee, Arabica Coffee, and Caffeine in Asthma Treatment through the Evaluation of 5-Lipoxygenase Inhibition Activity Yuniarta, Tegar Achsendo; Handayani, Rosita
Borneo Journal of Pharmacy Vol. 7 No. 1 (2024): Borneo Journal of Pharmacy
Publisher : Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33084/bjop.v7i1.4448

Abstract

Numerous studies have documented the potential of coffee to aid in asthma prevention. Nevertheless, research into how coffee influences asthma management has not been available. One known mechanism by which asthma medications work involves inhibiting 5-lipoxygenase (5-LOX) activity. This study aims to determine the potency of Coffea canephora var. Robusta extract (CRE), Coffea arabica extract (CAE), and caffeine are the primary isolates against 5-LOX activity. Extraction was performed by a reflux procedure using 96% ethanol with a sample-total solvent ratio of 1 : 10, an extraction time of 1 hour, and the extraction was conducted in triplicate. Fractionation was carried out by liquid-liquid partition using a chloroform-water system. Caffeine further purification was performed by the sublimation method, and the inhibition of 5-LOX activity was evaluated using the spectrophotometric method at λ = 234 nm. Apigenin was used as a positive control. From the experiment conducted, the IC50 of the CRE, CAE, caffeine, and apigenin against 5-LOX was 32.2 ± 1.4, 42.1 ± 2.3, 14.3 ± 1.6, and 7.4 ± 1.7 µg/mL, respectively. Continued efforts to isolate bioactive compounds from coffee extract led to the discovery of caffeine, which exhibited a more potent inhibitory effect on 5-LOX. The inhibition of 5-LOX activity by caffeine occurs in a non-competitive manner.
Virtual Screening, ADMET Evaluation, and Molecular Docking Approach in the Discovery of Novel Potential Sweetening Agent Yuniarta, Tegar Achsendo; Kesuma, Dini; Putra, Purnawan Pontana
MPI (Media Pharmaceutica Indonesiana) Vol. 7 No. 2 (2025): DECEMBER
Publisher : Fakultas Farmasi, Universitas Surabaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24123/mpi.v7i2.7437

Abstract

This study presents a comprehensive in silico approach aimed at discovering novel artificial sweetener candidates through an integration of shape-based virtual screening, taste classification, ADMET evaluation, homology modeling, and molecular docking. Using saccharin as a template, compounds were screened from a large high-throughput database employing vROCS software, followed by taste prediction via VirtualTaste and Virtuous Sweet/Bitter. Two promising candidates were identified with Compound 1 exhibiting superior binding affinity against a homology-modeled human T1R2-T1R3 receptor, as evidenced by its docking score of –77.81 kcal/mol. ADMET analysis further revealed favorable pharmacokinetic properties for the compounds, suggesting their potential as safer non-caloric sweeteners. The integrative strategy not only streamlines candidate selection but also underlines the utility of molecular modeling in food science. Nevertheless, experimental validation and sensory evaluation are needed to confirm these findings and establish the compounds’ efficacy and safety profiles. These promising results encourage further in vitro and in vivo studies.
Molecular Docking Senyawa Kuersetin sebagai Kandidat Antikanker Paru terhadap Target EGFR Izdihar Arief, Imtiyaz; Fakih, Taufik Muhammad; Yuniarta, Tegar Achsendo
Jurnal Riset Farmasi Volume 5, No. 2, Desember 2025, Jurnal Riset Farmasi (JRF)
Publisher : UPT Publikasi Ilmiah Unisba

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29313/jrf.v5i2.8275

Abstract

Abstract. Lung cancer remains the leading cause of cancer-related deaths worldwide. One promising therapeutic target in non-small cell lung cancer (NSCLC) is the Epidermal Growth Factor Receptor (EGFR). Quercetin, a flavonoid compound naturally found in various plants, is known for its potential anticancer activity. This study aimed to evaluate the potential of quercetin as an EGFR inhibitor using a molecular docking approach. The EGFR protein structure (PDB ID: 4I23) was obtained from the Protein Data Bank and prepared using BIOVIA Discovery Studio Visualizer. Docking validation was performed through redocking, resulting in an RMSD value of 1.012 Å, indicating a valid docking protocol. The docking results showed a binding affinity of –7.45 kcal/mol and an inhibition constant (Ki) of 3.46 µM. Quercetin formed hydrogen bonds with residues THR790, GLN791, MET793, and GLU762, as well as hydrophobic interactions with LEU718, ALA743, VAL726, LYS745, and LEU844. These findings indicate that quercetin exhibits favorable binding affinity and complex stability with EGFR, supporting its potential as a molecular inhibitor. This study provides a scientific basis for further development of quercetin as a natural anticancer agent. Abstrak. Kanker paru masih menjadi penyebab utama kematian akibat kanker secara global. Salah satu target terapi yang menjanjikan dalam kanker paru non-sel kecil (NSCLC) adalah Epidermal Growth Factor Receptor (EGFR). Kuersetin, senyawa flavonoid yang ditemukan secara alami dalam berbagai tanaman, diketahui memiliki aktivitas antikanker yang potensial. Penelitian ini bertujuan untuk mengevaluasi potensi kuersetin sebagai inhibitor EGFR melalui pendekatan molecular docking. Struktur protein EGFR (PDB ID: 4I23) diperoleh dari Protein Data Bank dan dipreparasi menggunakan BIOVIA Discovery Studio Visualizer. Validasi metode docking dilakukan melalui proses redocking, menghasilkan nilai RMSD sebesar 1,012 Å yang menunjukkan bahwa metode yang digunakan valid. Hasil docking menunjukkan nilai binding affinity sebesar –7,45 kcal/mol dan konstanta inhibisi (Ki) sebesar 3,46 µM. Kuersetin membentuk ikatan hidrogen dengan residu THR790, GLN791, MET793, dan GLU762, serta interaksi hidrofobik dengan LEU718, ALA743, VAL726, LYS745, dan LEU844. Temuan ini menunjukkan bahwa kuersetin memiliki afinitas pengikatan dan stabilitas kompleks yang baik terhadap EGFR, mendukung potensinya sebagai kandidat inhibitor molekuler. Penelitian ini memberikan dasar ilmiah untuk pengembangan lanjutan kuersetin sebagai agen antikanker berbasis bahan alam.
Co-Authors AA Sudharmawan, AA Daryono Hadi Tjahjono Farida Suhud Galih Satrio Putra Handayani, Rosita Harry Santosa Izdihar Arief, Imtiyaz Kesuma, Dini Melanny Ika Sulistyowaty Purnawan Pontana Putra Taufik Muhammad Fakih Tutuk Budiati