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All Journal Pharmaciana: Jurnal Kefarmasian Indonesian Journal of Cancer Chemoprevention Majalah Obat Tradisional MPI (Media Pharmaceutica Indonesiana) Chimica et Natura Acta Acta Pharmaciae Indonesia : Acta Pharm Indo ALCHEMY Jurnal Penelitian Kimia Jurnal Kartika Kimia Jurnal Ilmiah Kesehatan Masyarakat : Media Komunikasi Komunitas Kesehatan Masyarakat Pharmacy Reports Kolaborasi Jurnal Pengabdian Masyarakat Jurnal Ilmiah Berkala: Sains dan Terapan Kimia Kartika : Jurnal Ilmiah Farmasi
Nur Amalia Choironi
Fakultas Farmasi, Universitas Gadjah Mada, Yogyakarta.
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Energy Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Nursing Public Health Social Sciences

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Optimasi Formula Self-Nanoemulsifying Drug Delivery System (SNEDDS) Etil-p-metoksisinamat (EPMS) Nur Amalia Choironi; Beti Pudyastuti; Giri Gumelar; Muhamad Salman Fareza; Triyadi Hendra Wijaya; Joko Setyono
ALCHEMY Jurnal Penelitian Kimia Vol 18, No 2 (2022): September
Publisher : UNIVERSITAS SEBELAS MARET (UNS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/alchemy.18.2.56847.205-213

Abstract

Penelitian ini bertujuan untuk menentukan formula Self-Nanoemulsifying Drug Delivery System (SNEDDS) menggunakan zat aktif etil-p-metoksisinamat (EPMS). Formula SNEDDS terdiri dari cremophor RH 40 sebagai surfaktan, propilen glikol sebagai ko-surfaktan, Virgin Coconut Oil (VCO) sebagai fase minyak dan EPMS sebagai zat aktif. Penentuan perbandingan surfaktan dan ko-surfaktan menggunakan metode Simplex Lattice Design (SLD) dengan software Design-Expert versi 13.0. Formula optimum SNEDDS EPMS memiliki komposisi EPMS 100 mg/mL, cremophor RH 40 53,6%, propilen glikol 26,4% dan VCO 20% sesuai dengan rekomendasi dari SLD menghasilkan SNEDDS dengan transmitan 95,43%, waktu emulsifikasi dalam aquadest 8,33 menit, ukuran partikel 30,16 nm, zeta potensial -61,03 mV dan indeks polidispersitas 0,160. Penelitian ini menunjukkan bahwa dengan formula SNEDDS 53,6% cremophor RH 40; 26,4% propilen glikol dan EPMS dapat meningkatkan nilai transmitan dan waktu emulsifikasi.Formula Optimization of the Self-Nanoemulsifying Drug Delivery System (SNEDDS) of Ethyl-p-methoxycinnamate (EPMC). This research aimed to optimize the Self-Nanoemulsifying Drug Delivery System (SNEDDS) formula of the ethyl-p-methoxycinnamate (EPMS). The SNEDDS formula was prepared using cremophor RH 40 as a surfactant, propylene glycol as a co-surfactant, VCO as an oil phase, and EPMS as an active ingredient. Proportion surfactant and co-surfactant were determined using the simplex lattice design (SLD) method using the Design-Expert software version 13.0. The optimum formula of EPMC SNEDDS are EPMC cremophor RH 40, propylene glycol, VCO and EPMS was 100 mg/ml, 53.6%, 26.4%, and 20% based on SLD data. The formulation was a transmittance of 95.43%, an emulsification time of 8.33 minutes, a particle size of 30.16 nm, a zeta potential of -61.03 mV, and polydispersity index of 0.160. The result showed that the proportion of cremophor RH 40; 26,4% propylene glycol, and EPMC were able to increase the value of transmittance and emulsification time.
Perbandingan Kandungan Senyawa Kimia dan Aktivitas Antibakteri terhadap MRSA (Methicillin-resistant Staphylococcus aureus) Beberapa Minyak Atsiri Daun Salam (Syzygium polyanthum) Muhammad Salman Fareza; Esti Dyah Utami; Elesenda May GIta; Vintya Roosalinda Permatasari; Tryandika Telaumbanua; Nur Amalia Choironi
ALCHEMY Jurnal Penelitian Kimia Vol 15, No 2 (2019): September
Publisher : UNIVERSITAS SEBELAS MARET (UNS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (891.555 KB) | DOI: 10.20961/alchemy.15.2.25736.302-314

Abstract

Daun Syzygium polyanthum secara tradisional telah digunakan untuk mengobati penyakit yang disebabkan oleh bakteri. Kandungan kimia dari minyak atsri dari suatu tanaman dipengaruhi oleh daerah asal tumbuhnya. Tujuan penelitian ini untuk mengetahui komponen minyak atsiri daun S. polyanthum dari Bekasi, Lembang, Purwokerto Baturaden dan Curup, serta aktivitas antibakterinya terhadap MRSA Minyak atsiri daun S. polyanthum diperoleh dengan metode destilasi uap. Kandungan komponen senyawa pada minyak atsiri dianalisis menggunakan GC-MS. Sifat antibakteri minyak atisri dievaluasi menggunakan metode difusi cakram pada rentang konsentrasi 12  ̶  100 ppm. Rendemen minyak atsiri daun S. polyanthum yang diperoleh dari Bekasi, Lembang, Purwokerto Baturaden dan Curup berturut-turut sebesar 0,03%; 0,06%; 0,072%; 0,120% dan 0,067%. Hasil analisis GC-MS komponen minyak atsiri daun S. polyanthum dari berbagai daerah tersebut memperlihatkan senyawa aldehid dan terpenoid sebagai komponen utama. Minyak atsiri daun S. polyanthum dari Bekasi, Purwokerto, Baturaden dan Curup dapat memberikan daya hambat terhadap MRSA sebesar 9,2  ̶  15,3 mm, sedangkan minyak atsiri dari Lembang tidak memberikan daya hambat. Minyak atsiri daun S. polyanthum daerah Baturaden memiliki aktivitas menghambat pertumbuhan bakteri MRSA lebih baik dibandingkan daerah lainnya yaitu 15,3 mm pada konsentrasi 100 ppm dengan kategori intermediet. Penelitian mengenai perbandingan komponen kimia dan sifat antibakteri MRSA minyak atsiri daun S. polyanthum dari berbagai daerah ini baru pertama kali dilaporkan.
Bioinformatic Study of the Active Compound of Morusin in Mulberry (Morus alba) against Breast Cancer Sarmoko Sarmoko; Afif Hariawan Pratama; Nur Amalia Choironi; Muhammad Salman Fareza
Indonesian Journal of Cancer Chemoprevention Vol 14, No 1 (2023)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev14iss1pp60-71

Abstract

Morusin, an active constituent of the mulberry plant (Morus alba), exhibits inhibitory effects on several types of cancer cells in vitro, including breast cancer. This study aimed to identify potential target proteins of morusin, investigate the binding energy, and explore type of interactions between morusin and the target protein. Morusin target was searched using the PubMed, STITCH, STRING, and Cytoscape databases. Subsequently, the obtained morusin target protein data underwent processing using Autodock Tools and DS BIOVIA to facilate the simulation of molecular docking between morusin and the target protein. The study identified EGFR, SRC, and MAPK1 as potential targets for morusin. Docking simulations revealed that both EGFR and SRC represent viable targets for morusin, as their binding energies were lower than those of the native ligand and lapatinib. Specifically, the bond energies at EGFR were -9.6, -7.5, and -9.2 kcal/mol for morusin, the native ligand, and lapatinib, respectively. Similarly, at SRC, the corresponding bond energies were -8.2, -6.4, and -5.3 kcal/mol. Morusin demonstrated binding interactions with Leu694, Val702, Leu820, Ala719, Leu768, and Lys721 at the active site of EGFR, and with Lys295 and Gly344 at the binding active sites of SRC. Consequently, morusin has the potential to suppress cancer cell growth by targeting EGFR and SRC.Keywords: cancer cells, EGFR and SRC as targets, molecular docking, morusin, mulberry plant.
Pengaruh edukasi apoteker terhadap pengetahuan dan sikap masyarakat terkait teknik penggunaan obat Hening Pratiwi; Nur Amalia Choironi; Warsinah Warsinah
Kartika : Jurnal Ilmiah Farmasi Vol 5 No 2 (2017)
Publisher : Fakultas Farmasi Universitas Jenderal Achmad Yani, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26874/kjif.v5i2.107

Abstract

Abstrak Tidak semua masyarakat paham tentang obat dan teknik penggunaan obat, sehingga menjadi penyebab pengobatan tidak optimal atau kegagalan pengobatan. Hal ini dapat disebabkan minimnya pengetahuan dan kemampuan masyarakat terkait teknik penggunaan obat. Oleh karena itu dibutuhkan edukasi dan optimalisasi kemampuan masyarakat berkaitan dengan teknik penggunaan obat. Penelitian ini bertujuan untuk mengetahui pengaruh edukasi apoteker terhadap pengetahuan dan sikap masyarakat terkait teknik penggunaan obat. Penelitian ini dilaksanakan di Desa Pamijen Kecamatan Baturaden Purwokerto pada bulan Mei 2017. Penelitian ini merupakan penelitian cross sectional dengan pengambilan sampel secara simple random sampling. Jumlah sampel yang didapat sebesar 30 responden yang merupakan kader PKK dan kader POSYANDU Desa Pamijen Baturaden Purwokerto. Teknik pengumpulan data melalui pretest-postest design menggunakan kuesioner. Parameter yang dinilai adalah pengetahuan dan sikap masyarakat terkait penggunaan obat. Analisis data dilakukan menggunakan Wilcoxon Sign Rank Test dan Uji t berpasangan. Hasil penelitian menunjukkan bahwa terdapat perbedaan yang signifikan pada pengetahuan responden sebelum dan sesudah edukasi oleh apoteker, dibuktikan dengan nilai p sebesar 0,004 (p≤ 0,05). Hasil penelitian menunjukkan tidak adanya peningkatan sikap responden sebelum pemberian edukasi dengan sikap responden sesudah pemberian edukasi terkait teknik penggunaan obat, dibuktikan dengan nilai sebesar 0,284 (p≥ 0,05). Dapat disimpulkan bahwa edukasi apoteker mempengaruhi pengetahuan masyarakat terkait teknik penggunaan obat, tetapi tidak mempengaruhi sikap masayarakt terhadap teknik penggunaan obat. Kata Kunci:    Obat, edukasi, penggunaan obat Effect of pharmacist education of knowledge and public attitudes related to use of medicine Abstract Not all people understand about drugs and techniques of drug use, so the cause of treatment is not optimal or treatment failure. This can be due to the lack of knowledge and ability of the community related to drug use techniques. Therefore, it is necessary to educate and optimize the ability of the community related to drug use techniques. This study aims to determine the effect of educational pharmacists on knowledge and attitude of the community related to drug use techniques. This research was conducted in Pamijen Village, Baturaden Subdistrict Purwokerto in May 2017. This research is a cross sectional study with simple random sampling. The number of samples obtained by 30 respondents who are PKK cadres and cadres POSYANDU Pamijen Village Baturaden Purwokerto. Data collection techniques through pretest-postest design using questionnaires. Parameters assessed were community knowledge and attitude related to drug use. Data analysis was performed using Wilcoxon Sign Rank Test and T paired test. The results showed that there were significant differences in the knowledge of respondents before and after education by pharmacists, evidenced by the p value of 0.004 (p 0.05). The result of the research showed that there was no increase of respondent attitude before giving of education with respondent attitude after giving of education related to technique of drug usage, proved with value equal to 0,284 (p≥ 0,05). It can be concluded that pharmacists' education influences the community's knowledge of drug use techniques, but does not affect the attitude of masayarakt on drug use techniques. Keywords:       Drugs, Education, Drug Use.
Pengaruh edukasi terhadap pemanfaatan dan peningkatan produktivitas tanaman obat keluarga (TOGA) sebagai minuman herbal instan di Desa Ketenger Baturraden Nur Amalia Choironi; Masita Wulandari; Sri Sutji Susilowati
Kartika : Jurnal Ilmiah Farmasi Vol 6 No 1 (2018)
Publisher : Fakultas Farmasi Universitas Jenderal Achmad Yani, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26874/kjif.v6i1.115

Abstract

Edukasi dan pelatihan pembutan minuman obat tradisional merupakan upaya untuk meningkatkan pengetahuan masyarakat dalam memberdayakan potensi tanaman obat keluarga. Edukasi dan pelatihan bertujuan untuk meningkatkan ketrampilan, pengetahuan serta sikap masyarakat dalam menggunakan tanaman obat secara tepat dan rasional. Responden pada penelitian ini adalah perangkat desa dan ibu-ibu PKK di Desa Ketenger, Kecamatan Baturraden Purwokerto. Metode yang digunakan untuk mengimplementasikan penelitian ini adalah adalah active and participatory learning yaitu edukasi mengenai TOGA berdasarkan evidence-based dan pelatihan pembuatan minuman herbal instan. Evaluasi dilakukan dengan cara memberikan kuesioner kepada responden sebelum maupun sesudah edukasi. Berdasarkan hasil evaluasi menunjukkan adanya peningkatan pengetahuan setelah diberikan edukasi maupun pelatihan yaitu nilai rata-rata sebelum kegiatan dilakukan adalah 54,18±6,18 menjadi 91,29±3,11 setelah edukasi maupun pelatihan berlangsung sehingga terjadi peningkatan sebesar 41,75%.
GC-MS Analysis and Antibacterial Activity of Essential Oils of Five Syzygium Species Leaves Nur Amalia Choironi; Sunarto Sunarto; Esti Dyah Utami; Muhamad Salman Fareza
ALCHEMY Jurnal Penelitian Kimia Vol 19, No 1 (2023): March
Publisher : UNIVERSITAS SEBELAS MARET (UNS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/alchemy.19.1.67401.61-67

Abstract

The essential oil can inhibit pathogenic bacterial activities, which can be developed to be a natural preservative for food. This research aimed to evaluate the antibacterial activity of the essential oils from five species Syzygium on Bacillus cereus, Escherichia coli, Listeria monocytogenes, Staphylococcus aureus, and Salmonella enterica sv Typhimurium. The research results show that five Syzygium sp. Essential oils have moderate antibacterial properties with a minimum inhibitory concentration (MIC) value of 250 ‒ 500 μg/mL. S. polyanthum essential oils have the highest antibacterial activity than the rest species on B. cereus at 250 μg/mL. Meanwhile, the essential oil of S. polycephalum also showed the highest antibacterial activity with a MIC value of 250 μg/mL against L. monocytogenes. The chemical component analysis using GC-MS shows the main constituents farnesol, nerolidol, and n-decanal, presenting the antibacterial effect.
Evaluation of natural compounds as VEGFR-2 inhibitors for breast cancer therapy: insights from molecular docking and drug-likeness analysis Aprilia, Vika; Sarmoko; Fareza, Muhamad Salman; Baroroh, Hanif Nasiatul; Choironi, Nur Amalia
Pharmacy Reports Vol. 4 No. 2 (2024): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.82

Abstract

Breast cancer remains one of the most common cancers worldwide, with VEGFR-2 (KDR) playing a key role in tumor angiogenesis. Inhibiting VEGFR-2 is a promising therapeutic strategy. Natural compounds are increasingly studied for their potential to inhibit VEGFR-2. This study aims to assess the binding affinity of 11 natural compounds (andrographolide, alpha-mangostin, pinostrobin, pinocembrin, ethyl-p-methoxycinnamate (EPMS), xanthorrhizol, galangin, gamma-mangostin, curcumin, cinnamaldehyde, and alashanoid B) to the VEGFR-2 protein through molecular docking and Lipinski's rule analysis, identifying promising candidates for breast cancer treatment. Molecular docking simulations were performed for 11 compounds and sunitinib as a control, with binding energies and interactions analyzed. The compounds were also evaluated for drug-likeness using Lipinski’s rule of five. Curcumin showed the highest binding affinity to VEGFR-2 with a binding energy of -9.9 kcal/mol, surpassing sunitinib (-9.4 kcal/mol). Key interactions were observed with active site residues Cys919 and Asp1046. All tested compounds met the criteria for oral bioavailability per Lipinski’s rules. Curcumin demonstrates potential as a VEGFR-2 inhibitor due to its favorable binding affinity and drug-like properties. Enhancing curcumin’s bioavailability is recommended for effective therapeutic application.
Bioinformatics Analysis of Rho GTP-ase Activating Protein 35 (ARHGAP35) in Breast Cancer Migration Febrian, Dicky Rizky; Setyono, Joko; Fareza, Muhamad Salman; Choironi, Nur Amalia; Fadlan, Arif; Sarmoko, Sarmoko
Indonesian Journal of Cancer Chemoprevention Vol 12, No 3 (2021)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev12iss3pp161-169

Abstract

Breast cancer is a second deadly cancer after lung cancer worldwide. Progression of cancer is driven by mutated cancer drive gene such as ARHGAP35. This study aims to analyze the role of ARHGAP35 in the growth and development of breast cancer cells. ARHGAP35 expression level was analyzed using Oncomine (p-value<1E-4; gene rank top 10%). Overall survival (OS) and disease-free survival (DFS) were evaluated by using GEPIA (median cutoff; HR displayed with 95% CI). STRING was used for analyzing the protein-protein interaction network, while WEBGESTALT for KEGG pathway and gene ontology (GO) of ARHGAP35 and associated proteins and cBioPortal for gene mutation. ARHGAP35 was overexpressed in several types of breast cancer, namely invasive ductal breast carcinoma (IDC), invasive ductal and lobular breast carcinoma (IDLC), invasive lobular breast carcinoma (ILC), male breast carcinoma, and mixed ductal and lobular carcinoma (MDLC). High expression of ARHGAP35 had significantly lower OS (p=0.045) compared to low expression of ARHGAP35 and the difference in DFS was not significant (p=0.98). ARHGAP35 interacted with RHOA, RHOB, RHOC, RHOD, RASA1, RND1, RAC1, CDC42, FYN and SRC. KEGG pathway and GO analysis showed that these proteins are highly involved in actin-based processes through adherent junction, axon guidance, focal adhesion, regulation of actin cytoskeleton, and tight junction. Mutation rate analysis showed 34 missense, 29 truncating, 3 fusion, and 1 in frame on ARHGAP35. Taken together, ARHGAP35 may involve in the growth and development of breast cancer through regulation of actin cytoskeleton pathway.Keywords: ARHGAP35, breast cancer, KEGG pathway, mutation rate, actin cytoskeleton.
Perbedaan Pengetahuan dan Sikap Masyarakat Kabupaten Banyumas tentang Diabetes Melitus Tipe 2 Sebelum dan Setelah Edukasi Parmasari, Damairia Hayu; Fareza, Muhammad Salman; Kusumawardani, Lita Heni; Hapsari, Pramesti Widya; Choironi, Nur Amalia; Aryani, Aisyah Apriliciciliana
Jurnal Ilmiah Kesehatan Masyarakat : Media Komunikasi Komunitas Kesehatan Masyarakat Vol 15 No 4 (2023): JIKM Vol. 15, Edisi 4, November 2023
Publisher : Public Health Undergraduate Program, Faculty of Health Science, Universitas Pembangunan Nasional Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.52022/jikm.v15i4.475

Abstract

Latar Belakang: Diabetes melitus (DM) perlu dicegah karena tergolong penyakit silent killer. Sebagian kasus adalah DM Tipe 2. Berdasarkan hasil penelitian sebelumnya menunjukkan masyarakat di Banyumas sudah mempunyai tingkat pengetahuan cukup baik, tetapi belum mempunyai sikap yang cukup baik terhadap pencegahan DM Tipe 2. Perlu dilakukan edukasi kepada masyarakat serta deteksi dini DM melalui pemeriksaan gula darah. Tujuan penelitian ini untuk mengetahui perbedaan pengetahuan dan sikap masyarakat di Desa X, Kabupaten Banyumas terhadap DM Tipe 2 sebelum dan sesudah edukasi. Metode: Desain penelitian menggunakan quasi experiment dilakukan selama bulan Agustus 2023. Kuesioner digunakan untuk menilai pengetahuan dan sikap. Responden menjawab pertanyaan kuesioner pre-test, kemudian diberikan edukasi dan menjawab kuesioner post-test. Edukasi DM Tipe 2 dilakukan melalui penyampaian materi secara lisan dan tulisan melalui paparan menggunakan media slide Power Point dan modul. Sampel adalah masyarakat Desa X, Kabupaten Banyumas sebanyak 30 orang. Analisis perbedaan pengetahuan dan sikap menggunakan uji Wilcoxon.Hasil: Hasil uji Wilcoxon memperlihatkan bahwa tidak ada perbedaan signifikan pengetahuan dan sikap masyarakat Desa X tentang DM Tipe 2 sebelum dan sesudah edukasi dengan nilai p=0,07 dan p=0,948. Kesimpulan: Tidak ada perbedaan signifikan pengetahuan dan sikap masyarakat Desa X, Kabupaten Banyumas sebelum dan sesudah edukasi DM Tipe 2. Kata Kunci: Edukasi, Intervensi, Masyarakat, Pengetahuan, Sikap Introduction: Diabetes mellitus (DM) needs to be prevented because it is a silent killer disease. Some cases are Type 2 DM. Based on the results of previous research, it shows that the people in Banyumas already have a fairly good level of knowledge, but do not yet have a good enough attitude towards preventing Type 2 DM. Necessary to provide education to the community and early detection of DM through blood sugar checks. The study aimed to determine the differences in knowledge and attitudes of Village X community, Banyumas Regency towards Type 2 DM before and after education. Method: The research design used a quasi-experiment during August 2023. A questionnaire was used to measured knowledge and attitude. Respondents answered the pre-test, then were given education and answered the post-test. Type 2 DM education was carried out through the delivery of material orally and in writing through presentations using PowerPoint slides and modules. The sample were 30 people from Village X, Banyumas Regency. Analysis of differences in knowledge and attitudes using the Wilcoxon test. Results: The Wilcoxon test results show that there is no significant difference in the knowledge and attitudes of the people of Village X regarding Type 2 DM before and after education with a p-value of 0.07 and 0.948.Conclusion: There were no significant difference in the knowledge and attitudes of the people of Village X, Banyumas Regency pre and post Type 2 DM education.Keywords: Education, Intervention, Society, Knowledge, Attitude
In Silico Approach of Flavonol in Hibiscus sabdariffa as Proteasome Inhibitors Targeting the Ubiquitin-Proteasome Pathway Choironi, Nur Amalia; Prameswari, Syakhsiyatunnisa Galuh; Baroroh, Hanif Nasiatul
Chimica et Natura Acta Vol 13, No 3 (2025)
Publisher : Departemen Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/cna.v13.n3.63571

Abstract

Multiple myeloma is a blood cancer characterized by the abnormal proliferation of B cells that accumulate in the bone marrow. The proliferation of these cells depends on the role of the proteasome through the ubiquitin-proteasome pathway to degrade proteins that regulate the cell cycle, apoptosis, and stress response. The proteasome is the main target of proteasome inhibitors for the treatment of multiple myeloma. Flavonoid compounds in Hibiscus sabdariffa flowers, such as isoquercitrin, quercitrin, quercetagetin, isorhamnetin, and astragalin, have the potential to act as proteasome inhibitors. The insilico study aims to determine the potential of these compounds as proteasome inhibitors based on the results of molecular docking and molecular dynamics simulation. Molecular docking was performed using AutoDock Vina, PyMol, and BIOVIA Discovery Studio. The best compounds from the docking results were then tested for interaction stability through molecular dynamics using YASARA software. Quercetagetin, isoquercitrin, and isohamnetin, based on the results of molecular docking, have the lowest binding affinity of -6.0, -5.7, and -5.5 kcal/mol, respectively. The three compounds bind to the active site of the 20S proteasome, namely Thr1, Ala20, Thr21, and Ala49. The RMSD values in the molecular dynamics of quercetagetin (1.290 Å), isorhamnetin (1.839 Å), and carfilzomib (1.843 Å). The binding affinity of quercetagetin (-422.623 kJ/mol), isorhamnetin (-438.388 kJ/mol), and carfilzomib (664.956 kJ/mol). Molecular docking and molecular dynamics findings indicate that isorhamnetin binds to the amino acid residues Thr1 and Ala49, which are the active sites of the 20S proteasome.
Co-Authors . Harwoko Ade Martinus Ade Martinus Afif Hariawan Pratama Aisyah Apriliciciliana Aryani Andayana Puspitasari Aprilia, Vika Beti Pudyastuti Beti Pudyastuti Dina Parika Elesenda May GIta Esti Dyah Utami Esti Dyah Utami Eviyana Eviyana Fadlan, Arif Fareza, Muhamad Salman Fareza, Muhammad Salman Faridah Laeli Syarifah Febrian, Dicky Rizky Giri Gumelar Hanif Nasiatul Baroroh Hapsari, Pramesti Widya Harwoko Harwoko Harwoko Harwoko Hening Pratiwi Hening Pratiwi Joko Setyono Joko Setyono Kaefiyah Nurul Insani kusumawardani, lita heni M. Salman Fareza Masita Wulandari Muhamad Salman Fareza Muhamad Salman Fareza Muhamad Salman Fareza Muhamad Salman Fareza Muhammad Salman Fareza Muhammad Salman Fareza Nia Kurnia Sholihat Nilta Dizzania Parmasari, Damairia Hayu Prameswari, Syakhsiyatunnisa Galuh Sarmoko Sarmoko Soenarto Soetomo SOETOMO, SUNARTO Sri Sutji Susilowati Sunarto Sunarto Sunarto Sunarto Sunarto Sunarto Sunarto Sunarto Sunarto, Sunarto Tatang Irianti Triyadi Hendra Triyadi Hendra Wijaya Tryandika Telaumbanua Vania Reani Valmai Vintya Roosalinda Permatasari Warsinah Warsinah Warsinah