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Uji Aktivitas Antidiabetes Senyawa Baru Daun Yakon (Smallanthus sonchifolius) sebagai Inhibitor Enzim DPP-4: Studi in Silico Mangatur Riverson Sinurat; Yuni Rahmayanti; Rizarullah Rizarullah*
JIPI (Jurnal IPA dan Pembelajaran IPA) Vol 5, No 2 (2021): JUNE 2021
Publisher : Universitas Syiah Kuala

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24815/jipi.v5i2.20068

Abstract

Diabetes melitus merupakan gangguang kesehatan global yang menjadi perhatian penting untuk menemukan pencegahan dan terapi baru. Diabetes melitus dapat diobati menggunakan obat golongan inkreitin untuk menghambat kerja enzim DPP-4. Daun yakon (Smallanthus sonchifolius) merupakan tanaman herbal yang sering digunakan untuk mengobati berbagai penyakit dan diketahui memiliki turunan senyawa sekunder baru. Tujuan penelitian ini adalah mengetahui aktivitas senyawa baru daun yakon menginhibisi enzim DPP-4 berdasarkan energi dan ikatan kimia secara in silico. Senyawa baru daun yakon adalah turunan asam octadecatrienoic dan Benzyl glikosida. Senyawa tersebut diambil dari pubchem dan digambarkan kembali menggunakan chemdraw, sedangkan enzim DPP-4 (reseptor) didapat dari bank protein dunia dengan kode PDB ID: 3F8S. Penelitian ini dilakukan dengan metode In Silico dan perangkat lunak AutoDock Vina digunakan untuk proses penambatan. Hasil optimasi gridbox dengan melakukan penambatan ulang ligan kontrol diperoleh hasil RMSD sebesar 1.628 Å. Hasil penambatan molekuler dapat disimpulkan bahwa senyawa baru daun yakon berpotensi menghambat aktivitas enzim DPP-4 sebagai antidiabetes berdasarkan nilai energi bebas ΔG dan ikatan kimia. Interaksi yang terbentuk antara ligan dan reseptor tepat pada sisi aktif enzim DPP-4 yaitu Glu205, Glu206, Asn710, Tyr662, Arg125, Ser630, Phe357, Tyr666, Tyr547 dan Ser209. Interaksi yang terjadi antara ligan dan reseptor didominasi oleh ikatan hidrogen. Senyawa 13(R)-hydroxyoctadeca-(9E,11E,15Z)-trienoic acid (ligan 1), benzyl +alcohol 7-O-α-L-arabinopyranosyl-(1"→2')-β-D-glucopyranoside (ligan 2), 13(R)-Hydroxy-octadeca-(9Z,11E,15Z)-trienoic acid (ligan 3) memiliki nilai ΔG sebesar -6.2 kkal/mol, -7.7 kkal/mol dan -5.6 kkal/mol. Namun, Benzyl alcohol 7-O-α-L-arabinopyranosyl (1"→2')-β-D-glucopyranoside (ligan 2) lebih berpotensi menghambat enzim DPP-4 karena nilai energi bebas Gibbs (ΔG) dan ikatan kimia yang terbentuk lebih negatif dan stabil dibandingkan ligan 1 dan 3
Potensi Pendekatan in Silico Sebagai Penghambat Aktivitas Protein Protease Utama SARS-CoV-2 dari Tiga Senyawa Tanaman Obat Jahe Merah Cut Annisa Thahara; Rizarullah Rizarullah*; Ratih Ayu Atika; Abdul Wahab
JIPI (Jurnal IPA dan Pembelajaran IPA) Vol 6, No 3 (2022): SEPTEMBER 2022
Publisher : Universitas Syiah Kuala

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24815/jipi.v6i3.24914

Abstract

Corona Virus Disease (COVID-19) is a pneumonia outbreak that has been worldwide to date. This outbreak was caused by a Coronavirus originating from Hubei province that first occurred in Wuhan in December 2019. COVID-19 is caused by SARS-CoV-2. SARS-CoV-2 which causes corona has important proteins that are used to infect and replicate, one of which is the main protease protein (Mpro). Red ginger (Zingiber officinale var.Rubrum) is one of the spices that has properties to cure various diseases such as flu, cough and diarrhea. Ginger contains compounds that are antioxidants. The purpose of this study was to examine the potential biological activity of red ginger compounds, namely Gingerol 10, Shogaol 6, and Shogaol 8 as inhibitors of the main protease (MPro) protein activity of SARS-CoV-2. This research was conducted using the In Silico method and AutoDock Vina software was used for the tethering process. The results of gridbox optimization by redocking control ligands obtained RMSD results of 1,100 Å. The results of the tethering showed Gibbs free energy (ΔG) Test Ligand 1 (-5.5 kcal/mol), Test Ligand 2 (-6.0 kcal/mol), and Test Ligand 3 (-5.6 kcal/mol) which showed red ginger compounds have potential as inhibitor of the main protease (MPro) protein activity of SARS-CoV-2.
Antiviral Potential of Eucalyptus Oil (Melaleuca cajuputi) as the Primary Protease Inhibitor of SARS-CoV-2 Revealed by Molecular Docking Yuni Rahmayanti; Rizarullah Rizarullah; M Rizki Fakhrurrazi
International Journal Of Health Science Vol. 2 No. 2 (2022): July: International Journal of Health
Publisher : Pusat Riset dan Inovasi Nasional

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1395.915 KB) | DOI: 10.55606/ijhs.v2i2.207

Abstract

The disease caused by the Corona Virus has afflicted hundreds of millions of individuals. The virus that causes the disease is SARS-CoV-2. To treat a variety of ailments, the Indonesian population favours the usage of medicinal herbs. The 1,8- cineol, karyophyllene, limonene, α-terpineol, α-pinene, dan β-pinene chemicals are present in eucalyptus oil (Melaleuca cajuputi) used in traditional medicine. This research was undertaken in silico to investigate the efficacy of these drugs as SARS-CoV-2 Main Protease (Mpro) inhibitors. The 1,8- cineol, karyophyllene, limonene, α-terpineol, α-pinene, dan β-pinene chemicals were molecularly docked using AutoDock Vina. Berdasarkan hasil molecular docking diperoleh Gibbs free energy (ΔG) dari kariofilen (-5.6 Kkal/mol), 1,8-cineole (-5.2 Kkal/mol), α-terpineol (-5.0 Kkal/mol), α-pinen (-4.9 Kkal/mol), β-pinen (-4.9 Kkal/mol), dan limonen (-4.8 Kkal/mol). Based on the results, the molecular docking data on these compounds likewise demonstrated no RMSD value greater than 2 Å. It indicates that the connection between the receptor and ligand is stable and that the response can occur spontaneously. The active site of the Mpro enzyme is the amino acid residue, where the interaction between the receptor and ligand occurs. Based on the bioactivity test, it can be inferred that the 1,8- cineol, karyophyllene, limonene, α-terpineol, α-pinene, dan β-pinene chemicals have varying bioactivities on different pharmacological targets. Because they satisfy Lipinski's requirements, these chemicals can also be utilized as oral medications. In addition, the toxicity test demonstrated that the test ligands exhibited minimal toxicity.
Experimental and Computational Studies on the Antiglaucoma Effects of Kelulut Honey (Heterotrigona itama) from Aceh in Rats (Rattus norvegicus) Erlidawati*, Erlidawati; Rizarullah, Rizarullah; Mustika, Chessy Rima; Awlanur, Cut; Fazli, Rahmad Rizki; Saaid, Mardiana
Jurnal IPA & Pembelajaran IPA Vol 9, No 2 (2025): JUNE 2025
Publisher : Universitas Syiah Kuala

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24815/jipi.v9i2.45131

Abstract

This study aimed to evaluate the efficacy of kelulut (H. itama) honey as an antiglaucoma agent in rats. Kelulut honey diluted to a concentration of 400 ppm using distilled water was prepared for chemical and biological analysis. Secondary metabolites in the extracts were identified by phytochemical methods and antioxidant activity was evaluated by DPPH method. In vivo test was conducted on R. novergicus rats that had been treated with intraocular pressure with 5 treatment groups and 5 repetitions for the antiglaucoma test. In addition, in silico studies were also conducted using apigenin, cathecin, luteolin, naringenin and taxifolin against Rho Kinase protein. The results showed that kelulut honey extract has been confirmed to contain alkaloid, flavonoid, and flavone compound classes. The extract was also confirmed to have antioxidant activity with an IC50 value of 6.2 ppm against 5.4 ppm ascorbic acid. The findings showed that kelulut honey has efficacy as antiglaucoma in rats. The secondary metabolites in this honey, especially alkaloids, flavonoids, and flavones, showed high antioxidant activity (50). At a dose of 40 ppm, kelulut honey was showed to reduce intraocular pressure (IOP) by 46.56% in the right eye and 55.15% in the left eye of rats. This effect is comparable to the use of 2% pilocarpine. In silico study showed that all tested compounds have good binding affinity to protein targets, with promising key interactions. Therefore, kelulut honey was potentially a natural candidate for the development of antiglaucoma therapeutics.