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Prediksi Asam Kuinat Sebagai Anti-Inflamasi Terhadap COX-2 Secara Virtual Bare, Yohanes; Kuki, Agustina Dua; Rophi, Apriani Herni; Krisnamurti, Gabriella Candrakirana; Lorenza, Margaretha Rika Wahyu Gabrella; Sari, Dewi Ratih Tirto
Biota : Jurnal Ilmiah Ilmu-Ilmu Hayati Vol 4, No 3 (2019): October 2019
Publisher : Universitas Atma Jaya Yogyakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (544.212 KB) | DOI: 10.24002/biota.v4i3.2516

Abstract

Inflamasi merupakan mekanisme pertahanan tubuh terhadap terhadap rangsangan berbahaya, seperti patogen, sel-sel yang rusak, senyawa beracun, atau iradiasi. Selama inflamasi dalam tubuh terdapat COX-2 mediator inflamasi yang peran meningkatkan inflamasi.  Sistem imun anti-inflamasi yang mengalami mutasi menyebabkan inflmasi meningkat. Oleh karena itu untuk menurnkannya menggunakan bioaktif alam. Asam kuinat memiliki toksisitas yang sangat rendah dan tidak memberikan efek negatif terhadap organ tubuh manusia. Asam kuinat memiliki potensi yang besar sebagai kandidat obat tertinggi dalam terapi. Akan tetapi kurangnya kajiannya. Penelitian ini bertujuan unutk memprediksi potensi serta menganalisis asam kuinat sebagai agen inflamasi dengan cara menghambat COX-2. Metode yang digunakan terdiri atas pengunduhan protein COX-2 dari protein data bank (PDB) dan asam kuinat diperoleh dari database PubChem, persiapan protein (COX-2) dan ligan (asam Kuinat) dengan program PyRx, analisis interaksi protein dan ligan menggunakan program Hex 8.0.0 dan Discovery Studio client 4.  Interaksi antara protein dan ligan menunjukan hasil positif dengan ditemukan 2 domain protein yang berikatan dengan asam kuinat. Protein domain A (GLU140, ASN144, SER143, dan TRP139) dan protein domain B (GLU236, THR237, LYS333, GLN241, GLN330, PHE329, dan LEU238). Ikatan yang terbentuk ada ikatan hidrogen dengan energi sebesar -198.95cal/mol. Asam kuinat diprediksi memiliki potensi sebagai terapi anti-inflamasi, hal ini ditunjukan karena ada ikatan yang terbentuk antara ligan dan 11 residu asam amino.
Anti-Apoptotic Activity of Anthocyanins has Potential to inhibit Caspase-3 Signaling Sari, Dewi Ratih Tirto; Safitri, Anna; Cairns, James Robert Ketudat; Fatchiyah, Fatchiyah
Journal of Tropical Life Science Vol 10, No 1 (2020)
Publisher : Journal of Tropical Life Science

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1484.263 KB) | DOI: 10.11594/jtls.10.01.03

Abstract

Caspase-3 is a biochemical marker for cell apoptosis. Several studies focused on exploring caspase inhibitor potential in natural compounds. Hence, in this study investigated the anthocyanins as anti-apoptotic potential activity through caspase-3 using molecular docking. Six types of anthocyanin were retrieved from PubChem database and caspase-3 protein was downloaded from Protein Data Bank. Anthocyanins and caspase-3 protein were docked using HEX 8.0 program and visualized using Discovery Studio 4.1 software. The interaction among cyanidin-3-O-glucoside, delphinidin-3-O-glucoside, pelargonidin-3-O-glucoside, peonidin-3-O-glucoside and petunidin-3-O-glucoside showed similar binding pattern on caspase-3 protein. All of them bind to BIR2 region and allosteric site of caspase-3, which are a crucial site for apoptosis regulation. Interestingly, malvidin-3-O-glucoside also interacted with caspase-3 in BIR1, BIR2 and BIR3 regions. In addition, anthocyanins-caspase-3 complex showed low energy and demonstrated several hydrogen bonds, hydrophobic interactions and van der Waals interactions, which indicated stable interaction. This study implies that all anthocyanins have potential as inhibitor of caspase-3 protein and might have potential as anti-apoptosis. Further in-vitro and in-vivo studies are need to confirm this experimental.
MOLECULAR DOCKING APPROACH OF POTENTIAL ALPHA-GLUCOSIDASE INHIBITORS FROM EXTRACTS COMPOUNDS OF R. TUBEROSA L Safitri, Anna; Tirto Sari, Dewi Ratih; Roosdiana, Anna; Fatchiyah, Fatchiyah
JSMARTech: Journal of Smart Bioprospecting and Technology Vol 1, No 2 (2020)
Publisher : JSMARTech

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (414.017 KB) | DOI: 10.21776/ub.jsmartech.2020.001.02.1

Abstract

The present study investigates anti-diabetic capacity of compounds enclosed in the R. tuberosa L. root extracts by molecular simulation approach to examine the potential of those compounds acting as alpha-glucosidase inhibitors. Compounds chosen were cirsimarin, cirsimaritin, and sorbifolin; quercetin was used for the reference. Those compounds were downloaded from PubChem database, and human alpha-glucosidase 3D structure was obtained from Protein Data Bank. The protein was docked to the flavonoid compounds using HEX 8.0 software and visualized using Discovery Studio 4.1. The interactions of cirsimarin, cirsimaritin, sorbifolin, and quercetin on alpha-glucosidase showed similar binding patterns. They interacted with the active sites of the enzyme, causing inhibition on enzyme activity. The interactions between proteins and ligands were mostly through formation of hydrogen bonds and Van der Waals forces. The binding energy of cirsimarin cirsimaritin, sorbifolin, and quercetin to alpha glucosidase were comparable at -323.3, -279.4, -256.8, and -241.5 cal/mol, respectively. These confirm that compounds contained in the extracts of R. tuberosa L have capacity to be used as inhibitor for alpha glucosidase. 
VIRTUAL SCREENING: PREDIKSI POTENSI 8-SHOGAOL TERHADAP C-JUN N-TERMINAL KINASE (JNK) Bare, Yohanes; S, Mansur; Tiring, Sri Sulystyaningsih Natalia Daeng; Sari, Dewi Ratih Tirto; Maulidi, Andri
Jurnal Penelitian dan Pengkajian Ilmu Pendidikan: e-Saintika Vol 4, No 1: March 2020
Publisher : Lembaga Penelitian dan Pemberdayaan Masyarakat (LITPAM)

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (710.583 KB) | DOI: 10.36312/e-saintika.v4i1.157

Abstract

JNK adalah gen yang berperan dalam metabolisme DMT2. Dalam pengobatan T2DM digunakan JNK sebagai potensi terapi dengan menggunakan bahan alam. 8-shogaol adalah komponen kimia yang terkandung dalam jahe yang memiliki aktivitas antioksidan. Tujuan dari penelitina ini adalah menginversitagasi dan menganalisis peran 8-shogaol terhadap JNK. Protein JNK (ID: 464Y) diperoleh dari Protein Data Bank dan ligan 8-shogaol (CID:6442560 ) didapat dari pubchem. Ligan dan protein didocking menggunakan Hex 8.0.0. File dalam bentuk pdb divisualtisasi dan analisis menggunakan Discovery Studio Client 4.1 software. Interaksi ligan-protein menunjukan ikatan hidrogen pada residu asam amino LYS93 dan van der Waals pada 18 residu asam amino dengan energi ikatan-289.68cal/mol. Interkasi ini berpotensi sebagai penghambat kerja JNK dan dapat digunakan dalam terapi DMT2.Virtual screening: potential prediction of 8-shogaol againts c-Jun N-Terminal Kinase (JNK)AbstractJNK is one of gene that has a role in T2DM condition. To curve T2DM use JNK as potential healing using natural compounds. Eight-shogaol which found in ginger has function as a antioxidant.. The aim of the research is to investigate and analyze role 8-shogaol againts JNK. Protein JNK (ID: 464Y) was taken from Protein Data Bank and ligand 8-shogaol (CID:6442560 ) acquired from pubchem. Ligand and protein model were docked using Hex 8.0.0 software. Visualization and analysis molecular interactions by the Discovery Studio Client 4.1 software. Interaction ligand-protein showed one hydrogen bond in amino acid residue LYS93 and formed van der Waals in eighteen amino acid residues which energy binding -289.68cal/mol. This interaction has a potential to inhibit JNK role and lead to therapy T2DM.
In Silico Study: Prediction the Potential of Caffeic Acid As ACE inhibitor Bare, Yohanes; Kuki, Agustina Dua; Daeng Tiring, Sri Sulistyaningsih Natalia; Rophi, Apriani Herni; Krisnamurti, Gabriella Candrakirana; Tirto Sari, Dewi Ratih
El-Hayah : Jurnal Biologi Vol 7, No 3 (2019): EL-HAYAH (VOL 7, NO 3 SEPTEMBER 2019)
Publisher : Department of Biology Science and Technology Faculty UIN Maulana Malik Ibrahim Malang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.18860/elha.v7i3.10053

Abstract

Hypertension is an abnormal increase in blood pressure. Regulating blood and cardiovascular function have correlated with the ACE pathway. To decrease blood pressure can use the ACE inhibitor. This paper aims to predict potential of Caffeic Acid as anti-hypertension by blocking the ACE pathway. The method in this research used in silico study. The protein was obtained from Protein Data Bank (PDB) and the ligand was obtained from PubChem. Molecular docking was performed by using HEX and visualization analysis was analyzed by using Discovery Studio. The interaction of caffeic acid and ACE has a functional as anti-hypertension roles. The evidence by twelve amino acid, which bind with the caffeic acid (ASP377, ASN277, ASN285, GLU376, ALA170, ASN167, ASN374, THR372, THR166, CYS370, GLU162 and PRO163). The chemistry bond was formed are hydrogen bond, van der Waals and electrostatics in amino residue ASP377. This binding could stop the synthesis of AT-I to AT-II which pathway to hypertension. Caffeic acid has a potential role as anti-hypertension by inhibiting ACE.
Front Matter JSMARTech, October 2020, Vol. 2 No.1 Safitri, Anna; Sari, Dewi Ratih Tirto
JSMARTech: Journal of Smart Bioprospecting and Technology Vol 2, No 1 (2020)
Publisher : JSMARTech

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jsmartech.2020.002.01.0

Abstract

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In Silico Study: Potential Prediction of Curcuma longa And Cymbopogon citratus Essential Oil As Lipoxygenase Inhibitor Bare, Yohanes; Indahsari, Lilin Ika Nur; Sari, Dewi Ratih Tirto; Watuguly, Theopilus
JSMARTech: Journal of Smart Bioprospecting and Technology Vol 2, No 2 (2021)
Publisher : JSMARTech

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jsmartech.2021.002.02.75

Abstract

Abstract: Inflammation is the human body response by the injure as a results the inflammation will release LOX. To curve the conditions we use the bioactive from the nature are essential oil from Curcuma longa and Cymbopogon citratus because has a potential has pharmacologist activity. The purpose of this research to investigate the role essential oil from Curcuma longa and Cymbopogon citratus through LOX gene. Several chemical substances, including 3,7-dimethyl-1,3,6-octatriene, camphor, eugenol, curzerene and isoborneol were retrivied from PubChem database. The PyRx 0.8 was used to minimize and convert the sdf file to pdb format file of ligands. Those compounds were predicted their interaction using STITCH online server. Ligands and protein were docked by HEX Cuda 8.0.0 program, 3D and 2D views were evaluated using Discovery studio ver.19.0.0 and LigPlot+ ver 2.2, respectively. We found fourteen amino acid residues from LOX which bound the chemical compounds. Those interaction was supported by hydrogen bond with variety energy binding. To sum up, the essential oil from Curcuma longa and Cymbopogon citratus has a potential function as inhibitor LOX by inhibiting fourteen active side of the LOX gene. 
In Silico Analysis of rbcl Protein and D-Ribulose 1,5-bisphosphate Bond Ihwan, Ihwan; Sari, Dewi Ratih Tirto; Hakim, Luchman; Retnaningdyah, Catur; Arumingtyas, Estri Laras
JSMARTech: Journal of Smart Bioprospecting and Technology Vol 2, No 2 (2021)
Publisher : JSMARTech

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jsmartech.2021.002.02.65

Abstract

The aim of this study was to determine the bond between the protein rbcL and D-Ribulose 1,5-bisphosphate by insilico. DNA sequences of the Mangrove Rhizophora mucronate rbcL gene DNA sequences from 7 different sources were obtained from NCBI for further alignment analysis using BioEdit software, phylogeny analysis using Mega6 software, molecular docking using PyRx software, preparation and visualization of docking results using Biovia Discovery Studio Visualizer software and analysis of the protein model quality based on the number of amino acid residues (Ramachandran plot analysis). The results of the docking molecular analysis showed interaction of 9 hydrogen bonds namely Asp203, Thr173, His294, Glu204, His327, Ser379, His298, Arg295, and Asn123 and 2 unfavorable bonds namely Lys177 and Lys175. This ligand and protein interaction complex was of good quality because the presence of amino acid residues in the most favored regions was greater than the amino acid residues in the disallowed regions outcomes
Front Matter Volume 2 No.3 Fatchiyah, Fatchiyah; Safitri, Anna; Sari, Dewi Ratih Tirto
JSMARTech: Journal of Smart Bioprospecting and Technology Vol 2, No 3 (2021)
Publisher : JSMARTech

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jsmartech.2021.002.03.0

Abstract

Kajian in Silico Aktivitas Antioksidan Senyawa Bioaktif dalam Minyak Serai (Cymbopogon citratus) Dewi Ratih Tirto Sari; Yohanes Bare
Al-Kimia Vol 9 No 1 (2021): JUNE
Publisher : Study Program of Chemistry - Alauddin State Islamic University of Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/al-kimia.v9i1.18986

Abstract

stress oxidative is a factor promoting metabolic syndrome and other diseases. oxidative stress could be minimalized by exogen and endogen antioxidants. Essential oil from Cymbopogon citratus extract have potential activities as anti-inflammatory and relaxing. This study determined the potential activity as antioxidant through kelch ECH associating protein 1 (KEAP1) inhibition. Four phytosterol compounds from Cymbopogon citratus essential oil, including 3,7-dimethyl-1,3,6-octatriene, decanal, elemol, dan selina- 6-en-4-ol, were downloaded from PubChem database. four compounds were docked with KEAP1 protein and analyzed using Discovery studio ver. 19.0.0.  3,7-dimethyl-1,3,6-octatriene, decanal, elemol, and selina-6-en-4-ol bound to KEAP1 in certain amino acid residues with hydrophobic interaction and hydrogen bond. Interestingly, 3,7-dimethyl-1,3,6-octatriene proved five hydrophobic interaction, higher than decanal and selina-6-en-4-ol. The elemol, and selina-6-en-4-ol interacted with KEAP1 showing lower binding affinity and tight interaction. This study suggested that 3,7-dimethyl-1,3,6-octatriene, decanal, elemol, and selina-6-en-4-ol promoted antioxidant activity.