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Molecular interaction analysis of ferulic acid (4-hydroxy-3-methoxycinnamic acid) as main bioactive compound from palm oil waste against MCF-7 receptors: An in silico study Herdiansyah, Mochammad A.; Rizaldy, Rafli; Alifiansyah, Mochamad RT.; Fetty, Amelia JT.; Anggraini, Dhea; Agustina, Niken; Alfian, Fariz R.; Setianingsih, Primanita NM.; Elfianah, Verah; Aulia, Halimatus S.; Putra, Justitia ERP.; Ansori, Arif NM.; Kharisma, Viol D.; Jakhmola, Vikash; Purnobasuki, Hery; Pratiwi, Intan A.; Rebezov, Maksim; Shmeleva, Svetlana; Bonkalo, Tatyana; Kovalchuk, Dmitriy F.; Zainul, Rahadian
Narra J Vol. 4 No. 2 (2024): August 2024
Publisher : Narra Sains Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.52225/narra.v4i2.775

Abstract

Ferulic acid (4-hydroxy-3-methoxycinnamic acid) is a phytochemical compound that is commonly found in conjugated forms within mono-, di-, polysaccharides and other organic compounds in cell walls of grain, fruits, and vegetables. This compound is highly abundant in the palm oil waste. The aim of the study was to predict the anticancer activity of ferulic acid against the breast cancer cell lines (MCF-7) receptors through a computational analysis. MCF-7 receptors with PDB IDs of 1R5K, 2IOG, 4IV2, 4IW6, 5DUE, 5T92, and 5U2B were selected based on the SMILE similarity of the native ligand. Thereafter, the protein was prepared on Chimera 1.16 and docked with ferulic acid on Autodock Vina 1.2.5. The ligand-protein complex interaction was validated by computing the root mean square fluctuation (RMSF) and radius of gyration (Rg) through molecular dynamic simulation. In addition, an absorption, distribution, metabolism, excretion, and toxicity (ADMET) prediction was performed on ferulic acid using the pkCSM platform. The molecular docking revealed that the ferulic acid could interact with all receptors as indicated by the affinity energy <-5 kcal/mol. The compound had the most optimum interaction with receptor 2IOG (affinity energy=-6.96 kcal/mol), involving hydrophobic interaction (n=12) and polar hydrogen interaction (n=4). The molecular dynamic simulation revealed that the complex had an RMSF of 1.713 Å with a fluctuation of Rg value around 1.000 Å. The ADMET properties of ferulic acid suggested that the compound is an ideal drug candidate. In conclusion, this study suggested that ferulic acid, which can be isolated from palm oil waste, has the potential to interact with MCF-7 receptors.
Hubungan Pengetahuan Terhadap Penerimaan Vaksin Covid-19 Pada Wanita Hamil Di Jawa Timur Anggraini, Dhea; Nursabila Sukma, Savina Nida; Priyono, Qiara Amelia Putri; Rachmawati, Dhita Dwi; Alifiansyah, Mochamad Radika Tory; Putri , Devinda Prihandini Auliya; Rahmalia, Firda; Maulidya, Sakinah; Pangestu, Chesilia; Youfin , Fandistria Fauqo Nuril Al; Nirmala , Afrida Yunda; Putri, Tania Permata; Felita; yusuf, Annisa fitryani; Nugraheni, Gesnita
Jurnal Farmasi Komunitas Vol. 11 No. 1 (2024): JURNAL FARMASI KOMUNITAS
Publisher : Universitas Airlangga

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jfk.v11i1.46168

Abstract

Vaksin COVID-19 merupakan salah satu upaya pencegahan terhadap infeksi virus Corona. Vaksinasi menjadi salah satu cara paling efektif dalam menghadapi pandemi COVID-19 dan risiko infeksinya, terutama untuk populasi rentan seperti wanita  hamil. Akan tetapi, besarnya risiko infeksi COVID-19 berbanding terbalik dengan penerimaan vaksin pada wanita  hamil. Beberapa penyebab wanita  hamil menolak divaksinasi adalah persepsi yang salah terkait vaksin COVID-19. Untuk itu, penelitian ini bertujuan untuk mengetahui hubungan tingkat pengetahuan wanita hamil terhadap penerimaan vaksinasi COVID-19 di Jawa Timur. Penelitian dilakukan dengan studi observasional menggunakan desain penelitian cross sectional dengan teknik accidental sampling pada wanita  hamil yang berdomisili di Jawa Timur. Pengumpulan data dilakukan secara offline dan online dengan menyebar kuesioner melalui media sosial. Analisis data dilakukan secara deskriptif dan analitik dengan membuat tabel distribusi frekuensi univariat, menguji normalitas Kolmogorov-Smirnov, dan Uji Korelasi Spearman. Penelitian ini diikuti oleh 92 responden yang memenuhi kriteria inklusi. Dari hasil penelitian didapat 90 (97,8%) wanita  hamil sudah divaksin, dengan 36 wanita  hamil (39,1 %) sudah mendapatkan vaksin dosis kedua. Terdapat 41 responden (44,6%) masuk ke tingkat pengetahuan kategori sedang. Selain itu, terdapat hubungan signifikan antara pengetahuan dan penerimaan vaksin yang ditandai dengan frekuensi vaksinasi yang telah diterima (p=0,019; r=0,243). Maka dari itu, dibutuhkan adanya promosi kesehatan untuk meningkatkan pengetahuan wanita  hamil terkait vaksinasi COVID-19 agar penerimaan wanita  hamil terhadap vaksin dapat meningkat.
In Silico Study of Cladosporol and Its Acyl Derivatives as Anti-Breast Cancer Against Alpha-Estrogen Receptor Herdiansyah, Mochammad Aqilah; Ansori, Arif Nur Muhammad; Kharisma, Viol Dhea; Alifiansyah, Mochamad Radika Tory; Anggraini, Dhea; Priyono, Qiara Amelia Putri; Yusniasari, Putri Antika; Fetty, Amelia Julia Tria; Zainul, Rahadian; Rebezov, Maksim; Kolesnik, Evgeniy; Maksimiuk, Nikolai
Biosaintifika: Journal of Biology & Biology Education Vol. 16 No. 1 (2024): April 2024
Publisher : Universitas Negeri Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/biosaintifika.v15i1.949

Abstract

Breast cancer is a chronic health problem that causes 690,000 deaths worldwide. The development of secondary metabolite compounds from natural preparations through an in silico approach is needed as a predictive tool to prevent breast cancer, one of them is cladosporol from Cladosporium spp. This study aims to utilize an in silico approach to predict the potential of cladosporol against alpha-estrogen receptors. The alpha-estrogen receptor with code 6CBZ was selected based on group function as pharmacophore in ligand-receptor interaction. The methods used in this study are by using an in silico approach with Molegro Virtual Docker (MVD) Ver 5.5 for the docking process and CABS-flex 2.0 for identifying the stability of the complexes. ADMET properties analysis was also performed to know the pharmacokinetics attributes of cladosporol. Based on research conducted, stated that cladosporol octanoate has the lowest rerank score with a -84.3593 value and the RMSD value is 1.195 Å so it’s valid for molecular docking. Exploration of cladosporol for anti-breast cancer from Cladosporium spp fungi can be a novelty for the development of future pharmaceutical research. Thus, the development of anti-cancer drugs for early prevention can be carried out to reduce the number of breast cancer cases worldwide.