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All Journal The Journal of Pure and Applied Chemistry Research Jurnal Crystal : Publikasi Penelitian Kimia dan Terapannya Acta Chimica Asiana Hydrogen: Jurnal Kependidikan Kimia PROFICIO: Jurnal Pengabdian Masyarakat Unesa Journal of Chemistry
Wati, First Ambar
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Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Education Energy Materials Science & Nanotechnology Medicine & Pharmacology Social Sciences Other

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A STUDI IN SILICO: POTENSI SENYAWA KATEKIN DAN TURUNANNYA DARI TEH HIJAU SEBAGAI INHIBITOR HGF SERTA PROFIL TOKSISITASNYA Sururi, Ahmad Misbakhus; Wati, First Ambar; Maharani, Dina Kartika
Unesa Journal of Chemistry Vol. 12 No. 2 (2023): Vol 12 No 2 (2023)
Publisher : Department of Chemistry, Faculty of Mathematics and Natural Sciences, Surabaya State University, located at Jl Ketintang, Surabaya, East Java, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26740/ujc.v12n2.p57-63

Abstract

Green tea is a plant with a high content of catechins. Catechins are a secondary metabolites that possess many benefits and potencies, one of which is as an antitumor. This study aims to describe the potential of catechin and its derivatives as antitumor inhibitor of HGF and their toxicity profiles through in silico analysis. The ligands used in this study were catechin, gallocatechin, epicatechin, and epigallocatechin. The results showed that epicatechin has better potency (-6.6 kcal/mol) than other catechin derivatives. The toxicity characteristics of the four catechins indicate that they do not exhibit hepatotoxicity, mutagenicity, or carcinogenicity, and possess a safe LD50 value. Further studies, such as in vitro and in vivo, must reveal its potential as an antitumor HGF inhibitor.
Design, Synthesis, and In Silico Study of Two N-Substituted Pyrazinamide Analogs as Potential Antituberculosis Agents Zulqurnain, Muhammad; Wati, First Ambar; Nurjanah, Ana; Kavin, Layli Adha Nadira; Afifah, Rizqi Nur; Suyatno; Santoso, Mardi
The Journal of Pure and Applied Chemistry Research Vol. 14 No. 1 (2025): Edition January-April 2025
Publisher : Chemistry Department, The University of Brawijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jpacr.2025.014.01.7939

Abstract

Tuberculosis (TB) is an infectious yet often overlooked disease that remains a significant global challenge. Pyrazinamide (PZA), a key drug in the first-line TB treatment regimen, is used to reduce the duration of therapy, making it a compound of great interest for further exploration. Two pyrazine-2-carboxamide analogs have been successfully synthesized and reported, followed by an in-silico evaluation of their potency as antituberculosis agents. Yamaguchi reagent was employed as a coupling agent between pyrazine-2-carboxylic acid and corresponding amine, yielding N-(cyclohexylmethyl) pyrazine-2-carboxamide (D) and N-(4-cyclooctyl) pyrazine-2-carboxamide (E) in 60% and 55%, respectively. The molecular docking analysis of compounds (D) and (E) demonstrated lower binding energies (-7.65 and -7.37 kcal/mol, respectively), in comparison with the standard TB drugs, pyrazinamide and isoniazid. Additionally, ADME and pharmacokinetics evaluations revealed that compounds (D) and (E) meet the essential criteria for oral drug candidacy. These findings suggest that the pyrazinamide analogs (D) and (E) hold significant potential as promising antimycobacterial agents for tuberculosis therapy.
STUDI IN SILICO SENYAWA HIBRID GABUNGAN PIRAZINAMIDA DENGAN ASAM 4-(2-AMINOTIAZOL-4-IL)BENZOAT Zulqurnain, Muhammmad; Nurjanah, Ana; Wati, First Ambar
Jurnal Crystal : Publikasi Penelitian Kimia dan Terapannya Vol. 6 No. 1 (2024): Publikasi Penelitian Kimia
Publisher : Program Studi Kimia, Fakultas MIPA, Universitas PGRI Banyuwangi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36526/jc.v6i1.3299

Abstract

Saat ini, kasus TB terus menjadi tantangan global dengan lebih dari 10 juta kasus baru setiap tahun, dan lebih dari 500.000 di antaranya resisten terhadap obat TB. Indonesia menyumbang sekitar 10% dari total kasus TB global dan menempati peringkat kedua sebagai negara dengan jumlah kasus TB tertinggi di dunia. Peningkatan kasus TB kambuh dipicu oleh resistensi terhadap obat TB sehingga memerlukan pengembangan obat baru yang efektif, singkat dalam pengobatan, dan tidak rentan terhadap Mycobacterium tuberculosis. Pirazinamida merupakan salah satu obat komersial untuk menangani tuberkulosis. Cincin pirazin memiliki peran penting dalam aktivitas bakterisidal. Senyawa yang mengalami N-substitusi dengan 4-feniltiazol-2-amin dan perpanjangan fenil dengan subtitusi gugus asam karboksilat telah terbukti memiliki aktivitas yang efektif. Dalam penelitian ini, dilakukan analisis in silico terhadap senyawa hibrid yang mengombinasikan pirazinamida dengan Asam 4-(2-aminotiazol-4-il)benzoat. Studi in silico melibatkan penelitian studi penambatan, sifat fisikokimia, dan sifat farmakokinetik. Hasil analisis menunjukkan bahwa senyawa hibrid (5) dan (6) memiliki potensi sebagai penghambat protein InhA dan dapat dianggap sebagai kandidat obat oral.
Design and In silico Study of Amides Containing Heterocyclic Nitrogen as Potent Antituberculosis Agent Wati, First Ambar; Afifah, Rizqi Nur; Wardana, Mohammad Wisnu
Hydrogen: Jurnal Kependidikan Kimia Vol. 13 No. 4 (2025): August 2025
Publisher : Universitas Pendidikan Mandalika

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33394/hjkk.v13i4.16895

Abstract

Tuberculosis (TB) remains a serious infectious disease caused by Mycobacterium tuberculosis, representing a global health concern, especially owing to the increasing incidence of resistancy, including multidrug-resistant tuberculosis (MDR-TB). Among the potential therapeutic targets for new antituberculosis agents is enoyl-acyl carrier protein (ACP) reductase (InhA), an essential enzyme in the biosynthetic pathway responsible for the formation of vital components of the M. tuberculosis cell wall. This study aims to modify the compound N-(4-fluorobenzyl)pyrazine-2-carboxamide (1) by replacing the pyrazine group with N-(4-fluorobenzyl)-1H-pyrrole-2-carboxamide (4) and N-(4-fluorobenzyl)-1H-indole-2-carboxamide (5), and to evaluate their antituberculosis activity in silico, which has not been reported previously. Molecular docking was performed against the InhA receptor (PDB ID: 4TZK) using AutoDock 4.2.6 software. Method validation was performed using a gridbox with dimensions 30 × 24 × 16 and a grid center at coordinates 10,119; 32,370; 60,728; yielding an RMSD value of 1,16 Å. The docking results indicated that the three modified compounds provided lower binding energies than the control drugs, with compound 5 showing the lowest energy (-8.48 Kcal/mol), followed by compound 4 (-7.44 Kcal/mol) and compound 1 (-7.09 Kcal/mol). Pharmacokinetic predictions indicate that all three compounds comply with Lipinski’s Rule of Five and Veber’s filter, with high gastrointestinal absorption. The study results suggest that modified compound 5 has the strongest potential as an antituberculosis drug candidate and warrants further evaluation in vitro and in vivo.
Screening Virtual Senyawa Turunan Azo-Asetohidrazida sebagai Inhibitor Potensial Alfa-Glukosidase Zulqurnain, Muhammad; Fikriya, Sakti Hidayati; Suharman, Andi; Dienna, Annisha Noor; Wati, First Ambar
Acta Chimica Asiana Vol. 8 No. 2 (2025)
Publisher : The Indonesian Chemical Society, Chapter Nusa Tenggara and The University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/aca.v8i2.263

Abstract

Type 2 diabetes mellitus is a progressive metabolic disorder marked by persistent hyperglycemia resulting from insulin resistance, insufficient insulin secretion, or a combination of both conditions. A potential therapeutic target for treating this illness is the suppression of the alpha-glucosidase enzyme, which is a key regulator of postprandial glucose absorption and carbohydrate metabolism. This work conducted a thorough in silico analysis to evaluate the efficacy of three synthesised azo-acetohydrazide derivatives (designated compounds C, D, and E) as alpha-glucosidase inhibitors. Pharmacokinetic properties and drug-likeness characteristics were evaluated using the SwissADME platform, while molecular docking simulations were conducted with AutoDockTools against the alpha-glucosidase enzyme structure sourced from the Protein Data Bank (PDB ID: 3W37), utilising acarbose as a reference inhibitor. All three compounds adhered to essential drug-likeness criteria, including those established by Lipinski, Veber, and Ghose, and exhibited advantageous physicochemical characteristics, such as appropriate molecular weight, lipophilicity, topological polar surface area, and aqueous solubility. The compounds were anticipated to have significant gastrointestinal absorption and had no ability to penetrate the blood-brain barrier, suggesting a minimal risk of central nervous system damage. Compound E demonstrated the highest binding affinity among the compounds, with a docking score of –7.80 kcal/mol, and formed multiple stabilising interactions within the enzyme's active region, such as hydrogen bonds, hydrophobic contacts, and electrostatic interactions. This study's novelty is the computational discovery of azo-acetohydrazide scaffolds as inadequately investigated chemical entities with potential antidiabetic properties. These findings establish a theoretical basis for continued development and substantiate future endeavours in the synthesis and experimental validation of these molecules. This study validates the efficacy of structure-based drug design in discovering novel alpha glucosidase inhibitors and identifies compound E as a good candidate for further in vitro and in vivo research in type 2 diabetes treatment.
PELATIHAN PENGEMASAN, PELABELAN, DAN PERENCANAAN BISNIS PRODUK OLAHAN SUSU SAPI BAGI MASYARAKAT DUSUN BRAU Wati, First Ambar; Prima Retno Wikandari; Nurina Rizka Ramadhania; Ratih Dewi Saputri; Suyatno; Titik Taufikurohmah
Jurnal Pengabdian Masyarakat FKIP UTP Vol 7 No 1 (2026): PROFICIO : Jurnal Abdimas FKIP UTP
Publisher : FKIP UNIVERSITAS TUNAS PEMBANGUNAN SURAKARTA

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36728/jpf.v7i1.6005

Abstract

Sektor peternakan sapi perah memiliki peran strategis dalam penyediaan pangan bergizi, namun pemanfaatan susu segar masih menghadapi keterbatasan nilai tambah dan fluktuasi permintaan. Pengolahan susu menjadi keju merupakan salah satu alternatif diversifikasi yang memiliki nilai ekonomi lebih tinggi dan daya simpan lebih panjang. Kegiatan Pengabdian kepada Masyarakat (PkM) ini bertujuan meningkatkan keterampilan dan kemandirian masyarakat Dusun Brau, Kota Batu, khususnya kelompok yang tergabung dalam Koperasi Margo Makmur Mandiri, melalui pelatihan pengemasan, pelabelan, dan penyusunan rencana bisnis produk olahan susu sapi. Metode yang digunakan adalah pendekatan partisipatif berbasis pembelajaran orang dewasa, yang dilaksanakan melalui diskusi, penyampaian materi, demonstrasi, dan praktik mandiri. Hasil kegiatan menunjukkan peningkatan pengetahuan dan keterampilan peserta dalam aspek pengemasan higienis, pelabelan informatif, serta pemahaman dasar perencanaan bisnis. Evaluasi respon peserta menunjukkan tingkat penerimaan dan manfaat kegiatan yang tinggi. Kegiatan ini memiliki kebaruan pada integrasi penguatan keterampilan teknis dan kewirausahaan yang aplikatif bagi masyarakat desa, serta mendukung pencapaian SDG 2 (Zero Hunger), SDG 8 (Decent Work and Economic Growth), dan SDG 12 (Responsible Consumption and Production).
Co-Authors Afifah, Rizqi Nur Andi Suharman, Andi Dienna, Annisha Noor Dina Kartika Maharani Fikriya, Sakti Hidayati Kavin, Layli Adha Nadira Mardi Santoso Nurina Rizka Ramadhania Nurjanah, Ana Prima Retno Wikandari Ratih Dewi Saputri Sururi, Ahmad Misbakhus SUYATNO Titik Taufikurohmah Wardana, Mohammad Wisnu Zulqurnain, Muhammad