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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.
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.
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. 
Molecular Interaction of Chili Compounds (Capsicum annum L) as a COX-2 Inhibitor Yohanes Bare; Nurul Imaniyah AHmad; Yohanes Nong Bunga
Mangifera Edu Vol 6 No 2 (2022): Jurnal Mangifera Edu
Publisher : Universitas Wiralodra

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.31943/mangiferaedu.v6i2.124

Abstract

Curly red chili (Capsicum annum L.) is a vegetable that has health benefits. Besides being used as an addictive substance in traditional medicine, Capsicum annum L. is also used for cough treatment, antiseptic, anti-irritant, anti-inflammatory. This research study aims to analyze the physico-chemical and its molecular interactions with COX-2. Capsaicin (CID: 1548943), dihydrocapsaicin (CID: 107982) and homocapsaicin (CID: 6442566) compounds were downloaded from pubchem. While the COX protein (ID: 6cox) from the Protein Data Bank. Molecular interaction and analized by HEX. 8.0.0 and Discovery Studio. The three compounds contained in curly red chilies have unique physico-chemical characteristics. The results of the interaction show that the curly mera chili has a physiological function by inhibiting the performance of COX-2
Studi In Silico: Prediksi Potensi 6-shogaol dalam Zingiber officinale sebagai Inhibitor JNK Sri Sulystyaningsih Natalia Daeng Tiring; Yohanes Bare; Andri Maulidi; Mansur S; Fitra Arya Dwi Nugraha
Al-Kimia Vol 7 No 2 (2019): DECEMBER
Publisher : Study Program of Chemistry - Alauddin State Islamic University of Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (549.97 KB) | DOI: 10.24252/al-kimia.v7i2.10638

Abstract

Type 2 Diabetes Mellitus (T2DM) is a metabolic disease characterized by hyperglycemia and insulin resistance. T2DM therapy against c-Jun N-terminal kinase (JNK) is one of the recovery solutions using bioactive compounds from ginger. 6-shogaol is bioactive compounds of ginger that has antioxidant properties. The purpose of this study is to analyze the potential of 6-shogaol as a JNK inhibitor. JNK protein (ID: 464Y) was obtained from Protein Data Bank (PDB) through 6-shogaol ligand (CID: 5281794) obtained from the PubChem database. Protein docking protein and ligand use Hex 8.0.0 software while visualization and analysis using Discovery Studio client 4.0. The results showed that 6-shogaol was predicted to have potential as a JNK inhibitor. Proving this by finding five amino acid residues (TRY223, LEU210, THR103 ALA214, ARG107) with an energy of -236.29cal/mol. We found the type of hydrogen bonds and the van der waals forces formed. The interaction of ligand and protein successfully inactivates JNK and stops pancreatic β cell dysfunction. 6-shogaol has pharmacological properties as a JNK,T2DM. 
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. 
In Silico Insight the Prediction of Chlorogenic Acid in Coffee through Cyclooxygenase-2 (COX2) Interaction Yohanes Bare; Dewi Ratih Tirto Sari; Yoga Tribakti Rachmad; Gabriella Candrakirana Krisnamurti; Agustina Elizabeth; Andri Maulidi
Biogenesis: Jurnal Ilmiah Biologi Vol 7 No 2 (2019)
Publisher : Department of Biology, Faculty of Sci and Tech, Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/bio.v7i2.9847

Abstract

Inflammation was signs of pathological or abnormality in tissue to give an alert as a trouble signal to the system. Therapeutic using NSAIDs has some side effects. This research explored the potential role of chlorogenic acid as natural therapeutic compound to inhibit the inflammation target such as COX-2 by interaction model. The research method used in this study was the molecular docking approach, which binds ligand and protein. Protein data provided by Protein Data Bank (ID: 6cox) while, chlorogenic acid obtain from PubChem (CID: 1794427). We docked COX-2 and chlorogenic acid using Hex 8.0.0. Visualization and analysis of the molecular interactions of chlorogenic acid and COX-2 conducted by the Discovery Studio Client 4.1 software. Chlorogenic acid has a high permeability and is easily absorbed based on five Lipinski Rule. Interestingly, we found Fifteen amino acid was binding with chlorogenic acid that formed by hydrogen bond and van der Waals.The interaction between ligand-protein results in energy binding -327.59cal/mol. Chlorogenic acid has a potential role to inhibit inflammation pathway by inhibiting COX-2. We predicted chlorogenic acid has a potential as therapy anti-inflammatory to suppress COX-2 as mediator inflammation.
The Potential Role of 6-gingerol and 6-shogaol as ACE Inhibitors in Silico Study Yohanes Bare; Maria Helvina; Gabriella Chandrakirana Krisnamurti; Mansur S
Biogenesis: Jurnal Ilmiah Biologi Vol 8 No 2 (2020)
Publisher : Department of Biology, Faculty of Sci and Tech, Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/bio.v8i2.15704

Abstract

Hypertension has become the third highest cause of death in Indonesia. The condition is correlated with angiotensin-converting enzyme (ACE), and possibly managed with the use of drugs. In addition, some natural compounds, including 6-shogaol and 6-gingerol from ginger, are used to decrease blood pressure. However, the mechanism and binding site of these compounds to ACE protein is currently unclear. This study, therefore, aims to investigate the potential role of these compounds as an angiotensin-converting enzyme inhibitor. The ACE protein was downloaded from Protein Data Bank (PDB) database with the ID: 3bkk, while the 6-shogaol (CID: 5281794) and 6-gingerol (CID: 44559528) ligands were obtained from the PubChem database. Meanwhile, molecular docking was established using HEX 8.0.0 software. The analysis examined the amino acid residues and the bonds formed from these interactions. According to the results, 14 amino acid residues were formed by the interaction between 6-shogaol and ACE, while the interaction between 6-gingerol and ACE formed eight amino acids. Also, 13 amino acid residues in the novelty binding site of ACE were discovered to be blocked by the ligands from ginger. Therefore, the compounds have potential roles as inhibitors, and this possibly helps to prevent regulation of the renin-angiotensin system. These interactions also formed hydrogen bonds, as well as electrostatic, unfavorable, and hydrophobic sites, making the binding stronger than others. 
Pengembangan Media Pembelajaran Biologi Berbasis Android Menggunakan Model Pembelajaran Problem Based Learning Pada Materi Sistem Ekskresi Di Kelas VIII SMP Theresia Nona Elci; Yohanes Bare; Oktavius Yoseph Tuta Mago
JURNAL PENDIDIKAN MIPA Vol 11 No 2 (2021): JURNAL PENDIDIKAN MIPA
Publisher : Pusat Publikasi Ilmiah, STKIP Taman Siswa Bima

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.37630/jpm.v11i2.484

Abstract

Pandemi covid-19 berdampak pada berbagai bidang kehidupan manusia salah satunya bidang pendidikan, mengakibatkan pembelajaran di sekolah harus dilakukan secara online. Penelitian ini bertujuan untuk mengembangkan media pembelajaran biologi berbasis android menggunakan model pembelajaran problem based learning pada materi sistem ekskresi di kelas VIII SMP. Metode yang digunakan dalam penelitian pengembangan ini mengacu pada prosedural model Borg & Gall yang menggunakan delapan dari sepuluh tahap tanpa mengurangi nilai dari penelitian dan pengembangan tersebut. Berdasarkan beberapa tahapan uji coba yang dilakukan para ahli : ahli materi (89,15), ahli bahasa (90), ahli media (87,13). Keseluruhan nilai rata-rata untuk validasi ahli memperoleh kriteria sangat valid. Uji kelayakan media oleh pendidik dan peserta didik : uji lapangan terbatas oleh pendidik (79) dan peserta didik (60,5). Uji lapangan lebih luas oleh pendidik (79,5) dan peserta didik (66,92). Uji kelayakan oleh pendidik (86) dan peserta didik (70,50). Keseluruhan nilai rata-rata pendidik dan peserta didik memperoleh kriteria kelayakan sangat layak. Penelitian ini memberikan manfaat positif bagi dunia pendidikan terutama di masa pandemi covid-19 yaitu memudahkan peserta didik untuk mendapatkan materi bahan ajar, meningkatkan kemampuan belajar mandiri peserta didik, aplikasi tersebut mudah digunakan dan bisa di bawa kemanapun.
Co-Authors Agustina Elizabeth Andri Maulidi Andri Maulidi Angeliana Desimaris Nita Angeliana Desimaris Nita Anselmus Dawa Apriani Herni Rophi Aprianus Pani Pili Aprianus Pani Pili Daeng Tiring, Sri Sulistyaningsih Natalia Dewi Ratih Tirto Sari Dewi Ratih Tirto Sari Dewi Ratih Tirto Sari Dewi Ratih Tirto Sari Dewi Ratih Tirto Sari Dewi Ratih Tirto Sari fatchiyah . Fatinatul Lailiyah Fitra Arya Dwi Nugraha Fransiskus Xaverius Ndia Frederiksen Novenrius Sini Timba Gabriella Candrakirana Krisnamurti Gabriella Candrakirana Krisnamurti Gabriella Chandrakirana Krisnamurti Gabriella Chandrakirana Krisnamurti Gabriella Chandrakirana Krisnamurti Heny Yusuf Indahsari, Lilin Ika Nur Jatmiko Eko Witoyo Kari, Magdalena Letek Klementinus Bhato Krisna Pada Krisna Pada Krisnamurti, Gabriella Candrakirana Krisnamurti, Gabriella Chandrakirana Kristina Novita Kuki, Agustina Dua Laily Sifaiyah Lorenza, Margaretha Rika Wahyu Gabrella Lydia Efliani Coriessa Meak Lydia Efliani Coriessa Meak M A Yohanita Nirmalasari Magdalena Letek Kari Mansur s Mansur S Margaretha Nona Eci Margaretha Rika W G L Margaretha Rika Wahyu Gabrella Lorenza Maria Alvensia Lute Maria Fatima Neno Maria Filestina Hiko Maria Helvina Maria Imelda Lopa Maria Marcelina Dua Nurak Maria Marcelina Dua Nurak Maria Nona Elci Lele Maria Triswanti Gaso Maria Yuniati Nona Ade Marsiana Coo Mogi Marsiana Coo Mogi Maximus M Taek Mira Kurniawati Misa, Aljefridus Nita, Angeliana Desimaris Nur Dina Camelia Nurak, Maria Marcelina Dua Nurul Imaniyah Ahmad Nurul Imaniyah AHmad Oktavius Yoseph Tuta Mago Paula Yunita Seku Ra'o Paula Yunita Seku Ra'o Paulina Bewu Lele Ratna Susana Dawa Rofinus Galis S, Mansur Saputra, Mansur Sari, Dewi Ratih Tirto Sri Sulistyaningsih Natalia Daeng Tiring Sri Sulystyaningsih Natalia Daeng Tiring Sukarman Hadi Jaya Putra Taek, Maximus M Theopilus W Watuguly Theresia Nona Elci Theresia Nona Elfi Theresia Nona Elfi Ule, Kristina Novita Ustiatik, Reni Vincentius, Angelinus Wa Ode Ujiana Wa Ode Ujiana Yoga Tribakti Rachmad Yoga Tribakti Rachmad Yohanes Boli Tematan Yohanes Boli Tematan Yohanes Nong Bunga Yosefina Ngongo Yosefina Selmin Yosefina Sizi Yosefina Suryanti Hejo