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All Journal Journal of Food and Pharmaceutical Science Pharmaciana: Jurnal Kefarmasian Indonesian Journal of Mathematics and Natural Sciences Teknosains: Media Informasi Sains dan Teknologi Alchemy Jurnal Penelitian Kimia Indonesian Journal of Chemistry Journal of Multidisciplinary Applied Natural Science Makara Journal of Science Molekul: Jurnal Ilmiah Kimia
Jumina Jumina
Department of Chemistry, Faculty of Mathematics and Natural Sciences Universitas Gadjah Mada Yogyakarta
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Control & Systems Engineering Energy Environmental Science Immunology & microbiology Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Physics

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Optimization of Carbopol, CMN-Na, Gelatin, and In Vitro Activity Test of 4-Hydroxy Chalcone Gel as Sunscreen Zulkarnain, Abdul Karim; Jumina, Jumina
Journal of Food and Pharmaceutical Sciences Vol 11, No 2 (2023): J.Food.Pharm.Sci
Publisher : Institute for Halal Industry and System (IHIS) Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/jfps.8237

Abstract

Abstract: The 4-hydroxychalcone compound is a flavonoid derivative that has benzene rings with unsaturated chains and a chromophore group, which can absorb UV rays and reduce the intensity of radiation exposure to the skin. This study aims to examine the effect of gelling agents on the physical properties of gel preparations, optimum formula stability, and activity of 4-hydroxychalcone gel as a sunscreen in vitro. Base optimization was carried out using Design Expert software version 10 with the simplex lattice design method and variations in gelling agent concentrations, namely carbopol, sodium carboxymethylcellulose (CMC-Na), and gelatin. The activity of 4-hydroxychalcone sunscreen gel was determined spectrophotometrically by determining the Sun Protecting Factor (SPF) value, the percentage of erythema transmission (%TE), and the percentage of pigmentation transmission (%TP). Data were analyzed statistically with SPSS software. The results showed that the optimum formula composition was obtained at a concentration of 0.67% carbopol, 2% CMC-Na, and 1.83% gelatin. The optimum formula of 0.5% 4-hydroxychalcone gel was stable during storage at room temperature and did not experience syneresis during 72 hours of storage at ± 10°C. The 0.5% 4-hydroxychalcone gel gave an SPF value of 27.37 % TE was 1.76% and % TP was 10.21%, therefore it is categorized as a sunblock.
Synthesis, Activity Test and Molecular Docking of Novel Nitrophenylcalix[4]-2-methylresorcinarene Derivatives as Antimalarial Agent Nisa, Siti Astika; Jumina, Jumina; Mardjan, Muhammad Idham Darussalam; Kurniawan, Yehezkiel Steven
Molekul Vol 18 No 3 (2023)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2023.18.3.7866

Abstract

This research involved the synthesis, antimalarial assay and molecular docking of novel nitrophenylcalix[4]-2-methylresorcinarene derivatives. Calix[4]-2-methylresorcinarene derivatives, i.e., 2N, 3N and 4N, were synthesized in a one-step reaction through the cyclo-condensation reaction between resorcinol and aldehydes, i.e., 2-nitrobenzaldehyde, 3-nitrobenzaldehyde and 4-nitrobenzaldehyde, respectively. The reaction was carried out through the reflux method with ethanol and hydrochloric acid 37% as the solvent and catalyst, respectively. The synthetic products were characterized using FTIR, 1H-NMR, 13C-NMR, and LC-MS spectrometers. Furthermore, the in vitro antimalarial assay was carried out against Plasmodium falciparum strain 3D7. The results showed that the 2N, 3N and 4N compounds were successfully synthesized in 86.4, 78.6 dan 95.7% yield, respectively. The antimalarial activity test of 2N, 3N and 4N gave IC50 values of 2.35, 1.68 and 1.79 µM, therefore, these compounds are classified as active antimalarial agents. Molecular docking performed against the PfLDH receptor showed that the 2N, 3N and 4N compounds had negative binding affinity values of -5.1, -6.1, and -6.0 kcal/mol and had specific interactions in the form of hydrogen bonds to the amino acid residues Arg109, Thr101 and Lys102 in the active site of the receptor. The molecular docking results agreed with the experimental antimalarial assay demonstrating the mechanism of action of nitrophenylcalix[4]-2-methylresorcinarenes as active antimalarial agents happened through the inhibition of the PfLDH receptor.
One-Pot Synthesis and In Vitro Studies of Calix[4]-2-methylresorcinarene Derivatives as Antimalarial Agents Against Plasmodium falciparum Chloroquine-Resistant Strain FCR-3 Nursofia, Baiq Ike; Kurniawan, Yehezkiel Steven; Jumina, Jumina; Pranowo, Harno Dwi; Sholikhah, Eti Nurwening; Julianus, Jeffry; Wibowo, Susalit Setya; Fatimi, Hana Anisa; Priastomo, Yoga; Priyangga, Krisfian Tata Aneka
Indonesian Journal of Chemistry Vol 24, No 6 (2024)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.94885

Abstract

Malaria is an endemic disease in Indonesia caused by infection from the Plasmodium parasite. Recently, antimalarial resistance significantly contributed to the decline in the cure rate of malaria sufferers. In this work, three calix[4]resorcinarenes have been synthesized from 2-methylresorcinol and different benzaldehyde derivatives, i.e., 4-chlorobenzaldehyde, 4-methoxybenzaldehyde, and 4-dimethylaminobenzaldehyde through the one-pot synthesis procedure. The calix[4]resorcinarenes synthesis was done through a cyclo-condensation reaction by using HCl 37% as the catalyst and ethanol as the solvent in an one-pot reaction. The structures of the synthesized products were confirmed using Fourier transform infrared, proton-nuclear magnetic resonance, and liquid chromatography-mass spectrometry techniques. The antimalarial activity assay was evaluated against the Plasmodium falciparum FCR-3 strain through an in vitro study. Three synthesized compounds, i.e., C-4-chlorophenylcalix[4]-2-methylresorcinarene, C-4-methoxyphenylcalix[4]-2-methylresorcinarene and C-4-dimethylaminophenylcalix[4]-2-methylresorcinarene have been successfully synthesized in up to 97% yield. The C-4-chlorophenylcalix[4]-2-methylresorcinerene exhibited the most potent antimalarial activity with a half-maximal inhibitory concentration (IC50) value of 2.66 µM against P. falciparum FCR-3 while the C-4-methoxyphenylcalix[4]-2-methylresorcinarene and C-4-dimethylaminophenylcalix[4]-2-methylresorcinarene gave the IC50 values of 23.63 and 13.82 µM, respectively. From the results, it could be concluded that the antimalarial activity of calix[4]-2-methylresorcinarenes was influenced by the type of substituent of aromatic rings at the para position.
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.
Uji Uji toksisitas akut senyawa Poli-monoaliloksi-kaliks[6]arena sebagai antidotum keracunan logam berat Prabawati, Susy Yunita; Jumina, Jumina; Mustofa, Mustofa; Santosa, Sri Juari
Teknosains Vol 19 No 1 (2025): Januari-April
Publisher : Fakultas Sains dan Teknologi Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/teknosains.v19i1.51036

Abstract

Penelitian ini dilakukan untuk mengetahui potensi senyawa poli-monoaliloksi-kaliks[6]arena (PMK[6]H) sebagai antidotum keracunan logam berat dengan melihat ketoksikan akut (LD50) dan menilai gejala klinis akibat pemberian PMK[6]H pada mencit jantan dan betina. Penelitian ini mengikuti rancangan acak lengkap dengan menggunakan mencit jantan dan betina galur Balb/C, sehat, umur 2-3 bulan dengan berat sekitar 20 gram. Percobaan terdiri dari 5 kelompok mencit jantan dan 5 kelompok mencit betina @ 5 ekor (satu kelompok sebagai kontrol). Tiap kelompok dosis uji diberikan PMK[6]H dengan 4 tingkat dosis uji (260; 130; 65; 32,5 mg/kgBB). Dilakukan pengamatan gejala klinis dan jumlah kematian yang terjadi pada hewan uji pada 3 jam pertama pemberian bahan uji hingga 24 jam, kemudian pengamatan dilanjutkan hingga 14 hari untuk menentukan nilai LD50. Hasil penelitian menunjukkan bahwa pemberian dosis tunggal bahan uji tidak memberikan pengaruh terhadap gejala-gejala klinis yang timbul dan tidak menunjukkan gejala-gejala aneh timbulnya keracunan. Pemberian dosis tunggal bahan uji pada mencit jantan dan betina juga tidak menimbulkan kematian pada seluruh kelompok perlakuan. Diperoleh nilai LD50 dari PMK[6]H > 260 mg/kgBB untuk mencit jantan dan betina. Hasil analisis ANOVA terhadap perbedaan berat organ mencit baik jantan maupun betina, secara umum memberikan hasil bahwa tidak terdapat perbedaan yang bermakna dari berbagai berat organ vital dari 5 kelompok perlakuan yang ada. Dengan demikian senyawa PMK[6]H cukup aman untuk digunakan sebagai antidotum keracunan logam berat.
Design of Hydroxyxanthone Derivatives as Breast Cancer Inhibitors: A QSAR Modeling, Molecular Docking, Molecular Dynamics, MM-PBSA and ADMET Prediction Fatmasari, Nela; Hermawan, Faris; Jumina, Jumina; Kurniawan, Yehezkiel Steven; Pranowo, Harno Dwi; Puspitasari, Anita Dwi; Hastuti, Lathifah Puji; Marlina, Lala Adetia; Putra, Nicky Rahmana
Journal of Multidisciplinary Applied Natural Science Articles in Press
Publisher : Pandawa Institute

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.47352/jmans.2774-3047.283

Abstract

A comprehensive QSAR analysis, in conjunction with molecular docking, molecular dynamics simulations, MM-PBSA binding energy estimations, and ADMET profiling, was conducted to facilitate the development of novel anticancer agents based on hydroxyxanthone derivatives. Molecular and electronic descriptors were calculated using the DFT method with the 3-21G basis set. The best QSAR model identified several descriptors that significantly influence anticancer activity, including the atomic charges at positions C1, C3, C4a, and C7, as well as the highest occupied molecular orbital (HOMO), surface area (SA), molecular volume (VOL), and molecular weight (MW). This model was used to design novel hydroxyxanthone derivatives (X27 to X47). The docking result showed that compounds 7-bromo-3-hydroxy-1-(methylamino)-9H-xanthen-9-one (X43), 6-hydroxy-8-(methylamino)-9-oxo-9H-xanthene-2-carbonitrile (X44), and 3-hydroxy-7-mercapto-1-(methylamino)-9H-xanthen-9-one (X45) had stronger binding energy values than gefitinib as a native ligand. Gefitinib had a binding energy of -6.84 kcal/mol, while those compounds had values of -6.92, -7.12, and -6.92 kcal/mol, respectively. In a molecular dynamics simulation of 100 ns, compounds X43, X44, and X45 exhibited stability comparable to that of gefitinib against the EGFR protein. Additionally, the binding energy MM-PBSA of compound X43 was the lowest (-29.18 kcal/mol), followed by X44 (-27.11 kcal/mol), gefitinib (-26.06 kcal/mol), and X45 (-25.21 kcal/mol). Furthermore, these compounds met Lipinski's rule parameters and the minimal standard parameters in terms of ADMET characteristics, as predicted by physicochemical properties. In conclusion, compounds X43, X44, and X45 are potential anticancer agents for MDA-MB-231 breast cancer cells.
Anticancer and Antimalarial Assays of Xanthone-Fatty Acid Hybrids: Integrative In Vitro and In Silico Evaluation Kurniawan, Yehezkiel Steven; Harizal, Harizal; Yudha, Ervan; Gurning, Kasta; Pranowo, Harno Dwi; Sholikhah, Eti Nurwening; Jumina, Jumina
Indonesian Journal of Chemistry Vol 25, No 4 (2025)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.106816

Abstract

Cancer and malaria are two fatal diseases found in Indonesia over the past several years. Therefore, researchers are trying their best to find new anticancer and antimalarial agents. In the present work, we evaluated five xanthone-fatty acid hybrids, i.e., xanthyl laurate (XL), xanthyl myristate (XM), xanthyl palmitate (XP), xanthyl stearate (XS), and xanthyl oleate (XO), as novel anticancer and antimalarial agents. The cytotoxicity assay towards NIH3T3 reveals that xanthone-fatty acid hybrids showed a selectivity index up to 282.08, demonstrating their non-toxic profile. The MTT assay found that XO yielded stronger breast anticancer activity than doxorubicin as the positive control. All xanthone-fatty acid hybrids exhibited moderate antimalarial activity with IC50 values of 24.24–87.57 µM, lower than that of chloroquine diphosphate as the positive control (4.26 µM). As the best anticancer agent for breast cancer, the mode of action of XO was further studied by computational studies. The molecular docking results showed the binding energy against the HER2 protein was −45.73 kJ/mol through a hydrogen bond with Lys753. This hydrogen bond remained stable until the end of the molecular dynamics simulations for 100 ns. These findings highlight the potential application of XO as a new drug candidate for breast cancer treatment.
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 Abdul Karim Zulkarnain Agus Dwi Ananto, Agus Alfiyah, Viny Anggraeni, Putri Dian Anita Dwi Puspitasari Chairil Anwar Desi Suci Handayani Dhina Fitriastuti Dwi Siswanta Eti Nurwening Sholikhah Faris Hermawan, Faris Fatimi, Hana Anisa Fatmasari, Nela Fitria, Anggit Harizal Harizal Harno Dwi Pranowo Hidetaka Kawakita Iin Narwanti Jeffry Julianus Kasta Gurning Keisuke Ohto Kurniawan, Yehezkiel Steven Laela Hayu Nurani Lathifah Puji Hastuti Marlina, Lala Adetia Maulidan Firdaus Muhammad Idham Darussalam Mardjan Muhammad Yusron Maulana El-Yunusi Mustofa . Mustofa Mustofa Nisa, Siti Astika Nursofia, Baiq Ike Pratama, Ardhya Ayu Priastomo, Yoga Priyangga, Krisfian Tata Aneka Putra, Nicky Rahmana Reinner Ishaq Lerrick S Matsjeh S Mursiti Sabirin Matsjeh Sri Juari Santosa Susy Yunita Prabawati Triana Kusumaningsih Wahyu Widyaningsih Wibowo, Susalit Setya Yudha, Ervan