eprintid: 21340
rev_number: 8
eprint_status: archive
userid: 3858
dir: disk0/00/02/13/40
datestamp: 2023-02-17 07:49:41
lastmod: 2023-02-17 07:49:41
status_changed: 2023-02-17 07:49:41
type: thesis
metadata_visibility: show
creators_name: Yanuar M R, Mochamad Dicky
creators_name: Yeni, Yeni
creators_name: Supandi, Supandi
title: STUDI IN SILICO SENYAWA-SENYAWA DARI DAUN REMEK
DAGING (Hemigraphis alternata (Burm.f.) T.anderson) SEBAGAI
ANTIINFLAMASI TERHADAP RESEPTOR COX-2
ispublished: pub
subjects: R
subjects: RS
divisions: 48201
abstract: Antiiflamasi adalah obat yang memiliki aktivitas menekan atau mengurangi
peradangan. Target farmakologis dari obat antiinflamasi non steroid yaitu COX-1
dan COX-2 yang merupakan enzim kunci dalam pembentukan kelas mediator
lipid yang dikenal sebagai prostanoid. Ekstrak etil asetat daun remek daging
(Hemigraphis alternata) menunjukkan penghambatan enzim antiinflamasi, salah
satunya COX-2. Tujuan dari penelitian ini adalah memprediksi senyawa-senyawa
berkhasiat antiinflamasi pada daun remek daging (Hemigraphis alternata) yang
memiliki aktifitas lebih baik terhadap zat pembanding dalam menghambat COX-2
melalui molecular docking dan molecular dynamics. Hasil molecular docking
dengan program DOCK6 menunjukkan nilai gridscore senyawa yang terdapat
pada ekstrak etil asetat yaitu 3,7,11,15-Tetramethyl-2-hexadecen-1-ol memiliki
nilai gridscore sebesar -32,85 kkal/mol dan senyawa pembanding memiliki nilai
gridscore sebesar -19,73 kkal/mol. Hasil molecular dynamic menggunakan
program Gromacs menjelaskan bahwa RMSD dan RMSF senyawa uji lebih baik
dibandingkan senyawa pembanding. Nilai binding energy yang didapat senyawa
uji pada saat analisis MM-PBSA juga lebih baik dari senyawa pembanding
dengan nilai -36,259 Kj/mol berbanding dengan 28,00 Kj/mol. Hal ini
menunjukkan bahwa senyawa 3,7,11,15-Tetramethyl-2-hexadecen-1-ol memiliki
afinitas yang lebih baik dibandingkan Natrium diklofenak.
Kata kunci: Inflamasi, COX-2, Hemigraphis alternata, Docking, Molecular
dynamic.
date: 2020
date_type: completed
full_text_status: public
institution: Universitas Muhammadiyah Prof. DR. HAMKA
department: Fakultas Farmasi dan Sains
thesis_type: bachelor
thesis_name: bphil
referencetext: Abdillah, M.Nur. , Ilmiah, N.R., M. A. B. (2015). Penambatan Molekuler
Senyawa Polifenolat Terhadap Enzim Reverse Transcriptase Sebagai
Senyawa Antiretroviral (HIV-1). JSTFI Indonesian Journal of
Pharmaceutical Science and Technology, 4(2), 36–44.
Abroshan, H., Akbarzadeh, H., & Parsafar, G. A. (2010). Molecular dynamics
simulation and MM-PBSA calculations of sickle cell hemoglobin in dimer
form with Val, Trp, or Phe at the lateral contact. Journal of Physical Organic
Chemistry, 23(9), 866–877.
Adangampurath, S., & Sudhakaran, S. (2018). Anti-inflammatory potential of
flavonoids from Hemigraphis colorata. International Journal of Life Sciences,
6(2), 569–574.
Albert, C. A. (2019). Nonsteroidal Anti-Inflammatory Drugs. In A. Abd-Elsayeed
(Ed.), Pain (1st ed.). New York: Springer.
Anandan, N., & Purushothaman, K. (2014). Molecular dynamics simulation of a
binary mixture lubricant for use in hard disk interfaces. International Journal
Nano Dimens., 5(5), 453–462.
Atmajani, W., Kurniawan, A. B., Hapsari, R., & Santoso, B. (2019). Kajian in
Silico Agonis Ppar Gamma-Receptor Protein ( 5Y2O ) Sebagai
Antihiperglikemia Menggunakan Dock6. Proceeding 9th URECOL 2019: 193-
200 , Purworejo : 9 Maret 2019. Universitas Muhammadiyah Purworejo
Awik, P. D., Rihandoko, A., Santoso, M., & Setiawan, E. (2019). Visualisasi
Interaksi Ligan Ibuprofen terhadap Protein Cyclooxygenase secara
Komputasi. Proceeding Biology Education Conference : 2-5, Surakarta : 11
oktober 2019. Universitas Negeri Surakarta
Bozimowski, G. (2015). A review of nonsteroidal anti-inflammatory drugs.
American Association of Nurse Anesthetists Journal, 83(6), 425–433.
Brünger, A. T., Adams, P. D., & Rice, L. M. (1997). New applications of
simulated annealing in X-ray crystallography and solution NMR. Structure,
5(3), 325–336.
Chatrabhuji, P. M., Nimavat, K. S., Vyas, K. B., & Undavia, N. K. (2010).
Research Journal of Pharmaceutical , Biological and Chemical. Science, 1(3),
451.
Choy, Y. Bin, & Prausnitz, M. R. (2011). The rule of five for non-oral routes of
drug delivery: Ophthalmic, inhalation and transdermal. Pharmaceutical
Research, 28(5), 943–948.
Coşkun, G. P., Djikic, T., Hayal, T. B., Türkel, N., Yelekçi, K., Şahin, F., &
Küçükgüzel, G. (2018). Synthesis, molecular docking and anticancer activity
of diflunisal derivatives as cyclooxygenase enzyme inhibitors. Molecules,
23(1969), 1–19.
Dermawan, D., Sumirtanurdin, R., & Dewantisari, D. (2019). Molecular
Dynamics Simulation Estrogen Receptor Alpha againts Andrographolide as
Anti Breast Cancer. Indonesian Journal of Pharmaceutical Science and
Technology, 6(2), 65–76.
Dewi, P. P. P. (2019). Molecular Docking Terpinen-4-ol pada Protein IKK
sebagai Antiinflamasi pada Aterosklerosis secara In Silico. Jurnal Farmasi
Udayana, 8(1), 44–49.
Doak, B. C., Over, B., Giordanetto, F., & Kihlberg, J. (2014). Oral druggable
space beyond the rule of 5: Insights from drugs and clinical candidates.
Chemistry and Biology, 21(9), 1115–1142.
Efron, N. (2017). Contact lens wear is intrinsically inflammatory. Clinical and
Experimental Optomsmithetry, 100(1), 3–19.
Esti, H., & Isnaeni. (2011). Optimasi sediaan transdermal patch natrium
diklofenak tipe matriks. Jumal Farmasi Indonesia, 5(3), 112–119.
Farkhani, A. (2012). Analisis Dinamika Molekuler Hasil Penambatan Kompleks α
-Glukosidase Dengan Sulokrin Analisis Dinamika Molekuler Hasil
Penambatan Kompleks α -Glukosidase Dengan Sulokrin. Skripsi. Universitas
Indonesia, Depok. Hlm 52 – 53.
Feng, T., Li, M., Zhou, J., Zhuang, H., Chen, F., Ye, R.,Campanella, O., Fang, Z.
(2015). Application of molecular dynamics simulation in food carbohydrate
research - A review. Innovative Food Science and Emerging Technologies,
31(1), 1–13.
Gilson, M. K., & Zhou, H. X. (2007). Calculation of protein-ligand binding
affinities. Annual Review of Biophysics and Biomolecular Structure, 36(1),
21–42.
Grosser, T., Theken, K. N., & FitzGerald, G. A. (2017). Cyclooxygenase
Inhibition: Pain, Inflammation, and the Cardiovascular System. Clinical
Pharmacology and Therapeutics, 102(4), 611–622.
Hati, J. (2014). Analisis Kestabilan Protein 1Gb1 Menggunakan Simulasi
Dinamika Molekul. Skripsi. Institut Pertanian Bogor, Bogor. Hlm. 239
Hodos, R. A., Kidd, B. A., Shameer, K., Readhead, B. P., & Dudley, J. T. (2016).
In silico methods for drug repurposing and pharmacology. In Wiley
Interdisciplinary Reviews: Systems Biology and Medicine. New Jersey: Wiley
Periodicals. 
Jain, A. N. (2006). Scoring Functions for Protein-Ligand Docking. Current
Protein & Peptide Science, 7(5), 407–420.
K. Kashyap, A., P. Reddy, N., Chaitannya, & Karnati, R. (2013). Ethyl acetate
extract of Hemigraphis colorata leaves shows anti-inflammatory and wound
healing properties and inhibits 5-lipoxygenase and cyclooxygenase-1 and 2
enzymes. Journal of Medicinal Plants Research, 7(37), 2783–2791.
Kamalakararao, K., Gopalakrishnan, V. K., Hagos, Z., Rao, G. D., Padal, S. B., &
Karri, K. C. (2018). Anti-inflammatory Activity of Bioactive Flavonoid
Apigenin- 7-O-ß-D- Glucuronide Methyl Ester from Ethyl Acetate Leaf
Extract of Manilkara zapota on Lipopolysaccharideinduced Pro-inflammatory
Mediators Nitric oxide (NO), Prostaglandin E2(PGE2) in Raw 264. Drug
Invention Today, 8(6), 46.
Kembaren, S. (2015). Karakterisasi Ekstrak Daun Hemigraphis colorata Sebagai
Dye Pada Dye Sensitized Solar Cell. 8(2), 7–37.
Knoops, B., Argyropoulou, V., Becker, S., Ferté, L., & Kuznetsova, O. (2016).
Multiple roles of peroxiredoxins in inflammation. Molecules and Cells, 39(1),
60–64.
Kumar, K. M., Anbarasu, A., & Ramaiah, S. (2014). Molecular docking and
molecular dynamics studies on β-lactamases and penicillin binding proteins.
Molecular BioSystems, 10(4), 891–900.
Kumari, R., Kumar, R., & Lynn, A. (2014). G-mmpbsa -A GROMACS tool for
high-throughput MM-PBSA calculations. Journal of Chemical Information
and Modeling, 54(1), 1951–1962.
Laksmiani, N. P. L., Widiastari, M. I., & Reynaldi, K. R. (2017). Skrining Potensi
Andrografolid dari Sambiloto (Andrographis paniculata (Burm F.) Ness.)
sebagai Antikanker Payudara secara In Silico. Jurnal Farmasi Udayana, 6(1),
50–54.
Lang, P. T., Moustakas, D., Brozell, S., Carrascal, N., Mukherjee, S., Pegg, S., &
Shoichet, B. (2015). (2015). DOCK 6.0 Users Manual. The Official UCSF
DOCK Web-Site. Fev. Manual DOCK, pp. 1–65.
Leonard, B. E. (2018). Inflammation and depression: A causal or coincidental link
to the pathophysiology? Acta Neuropsychiatrica, 30(1), 1–16.
Lestari, P. (2016). Studi Tanaman Khas Sumatera Utara Yang Berkhasiat Obat.
Jurnal Farmanesia, 9(11), 11–21.
Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (1997).
Experimental and computational approaches to estimate solubility and 
permeability in drug discovery and development settings. Advanced Drug
Delivery Reviews, 23(1–3), 3–25.
Loi, F., Córdova, L. A., Pajarinen, J., Lin, T. hua, Yao, Z., & Goodman, S. B.
(2016). Inflammation, fracture and bone repair. Bone, 86(1), 119–130.
Mandour, Y., Handoussa, H., Swilam, N., Hanafi, R., & Mahran, L. (2016).
Structural Docking Studies of COX-II Inhibitory Activity for Metabolites
Derived from Corchorus olitorius and Vitis vinifera. International Journal of
Food Properties, 19(10), 2377–2384.
Mardiana, M., & Ruswanto. (2019). Simulasi Dinamika Molekular Senyawa
Pyridin Pada Protein 2XNB. Jurnal Stikes Bhakti Husada, 9(5), 1–15.
Ming, W. K. (2019). Bioassay-Guided Purification and Identification of Chemical
Constituents from Hemigraphis alternata. Thesis, Monash University,
Melbourne. hlm. 59
Mohan, V., Gibbs, A., Cummings, M., Jaeger, E., & DesJarlais, R. (2005).
Docking: Successes and Challenges. Current Pharmaceutical Design, 11(3),
323–333.
Muttaqin, F. Z. (2019). molecular docking and molecular dynamic studies of
stilbene derivative compounds as sirtuin-3 (sirt3) histone deacetylase
inhibitor on melanoma skin cancer and their toxicities prediction. Journal of
Pharmacopolium, 2(2), 112–121.
Neidle, S. (2012). Therapeutic Applications of Quadruplex Nucleic Acids. In S.
Neidle (Ed.), Therapeutic Applications of Quadruplex Nucleic Acids. London:
Elsevier.
Ningtyas, K. W., Zulfikar, & Piluharto, B. (2015). Identifikasi Ibuprofen,
Ketoprofen dan Diklofenak Menggunakan Test Strip Berbasis Reagen
Spesifik yang Diimobilisasi pada Membran Nata De Coco. Jurnal Ilmu
Dasar, 16(2), 49–54.
Nørregaard, R., Kwon, T. H., & Frøkiær, J. (2015). Physiology and
pathophysiology of cyclooxygenase-2 and prostaglandin E2 in the kidney.
Kidney Research and Clinical Practice, 34(1), 194–200.
Noviardi, H., & Fachrurrazie, F. (2015). Potensi Senyawa Bullatalisin Sebagai
Inhibitor Protein Leukotrien A4 Hidrolase Pada Kanker Kolon Secara In
Silico. Fitofarmaka: Jurnal Ilmiah Farmasi, 5(2), 65–73.
Pagadala, N. S., Syed, K., & Tuszynski, J. (2017). Software for molecular
docking: a review. Biophysical Reviews, 9(1), 91–102.
Pamungkas, M. A., & Widiyatmoko, R. (2017). Simulasi Dinamika Molekular
Reaktif Proses Amorfisasi Silikon Kristal. Jurnal Sains Materi Indonesia,
18(3), 123.
Patrono, C. (2016). Cardiovascular effects of cyclooxygenase-2 inhibitors: a
mechanistic and clinical perspective. British Journal of Clinical
Pharmacology, 8(2), 957–964.
Praja, M. H., & Oktarlina, R. Z. (2017). Uji Efektivitas Daun Petai Cina
(Laucaena glauca) Sebagai Antiinflamasi Dalam Pengobatan Luka Bengkak.
Majority, 6(1), 60–63.
Priya, M. D. (2013). Review on pharmacological activity of Hemigraphis colorata
( Blume ) H . G . Hallier. International Journal of Herbal Medicine, 1(3),
120–121.
Protein Data Bank. (2019). RCSB PDB: Homepage. www.rscb.org (Diakses pada
tanggal 3 Maret 2020).
Singh, A., Vanga, S. K., Orsat, V., & Raghavan, V. (2018). Application of
molecular dynamic simulation to study food proteins: A review. Critical
Reviews in Food Science and Nutrition, 58(16), 2779–2789.
Siswandono. (2016). Kimia Medisinal 1, Edisi Kedua, 2016 (2nd ed.;
Siswandono, Ed.). Surabaya: Airlangga University Press.
Sushma, M., Lahari, S., Jeevitha Naidu, M., Kavya Sree, K., & Kavitha, G.
(2020). Biological effects of Hemigraphis alternate- A review. International
Journal of Indigenous Herbs and Drugs, 5(3), 27–30.
Viceconti, M., Henney, A., & Morley-Fletcher, E. (2016). In silico clinical trials:
how computer simulation will transform the biomedical industry.
International Journal of Clinical Trials, 3(2), 37–46.
Vinsiah, R., & Fadhillah, F. (2018). Studi Ikatan Hidrogen Sistem MetanolMetanol dan Etanol-Etanol dengan Metode Molekular Dinamik. Sainmatika:
Jurnal Ilmiah Matematika Dan Ilmu Pengetahuan Alam, 15(1), 14–22.
Waller, D. G., & Sampson, A. P. (2018). Diuretics. Medical Pharmacology and
Therapeutics. Side Effects of Drugs Annual, 40(1), 363–372.
Wang, J. L., Limburg, D., Graneto, M. J., Springer, J., Hamper, J. R. B., Liao, S.,
Pawlitz, J. L., Kurumbail, R. G., Maziasz, T., Talley, J. J., Kiefer, J. R.,
Carter, J. (2010). The novel benzopyran class of selective cyclooxygenase-2
inhibitors. Part 2: The second clinical candidate having a shorter and
favorable human half-life. Bioorganic and Medicinal Chemistry Letters,
20(1), 7159–7163.
Yuriev, E., Holien, J., & Ramsland, P. A. (2015). Improvements, trends, and new
ideas in molecular docking: 2012-2013 in review. Journal of Molecular
Recognition, 28(10), 581–604.
citation:   Yanuar M R, Mochamad Dicky dan Yeni, Yeni dan Supandi, Supandi  (2020) STUDI IN SILICO SENYAWA-SENYAWA DARI DAUN REMEK DAGING (Hemigraphis alternata (Burm.f.) T.anderson) SEBAGAI ANTIINFLAMASI TERHADAP RESEPTOR COX-2.  Bachelor thesis, Universitas Muhammadiyah Prof. DR. HAMKA.   
document_url: http://repository.uhamka.ac.id/id/eprint/21340/1/FS03-210152.pdf