eprintid: 21830 rev_number: 8 eprint_status: archive userid: 3858 dir: disk0/00/02/18/30 datestamp: 2023-04-02 10:36:05 lastmod: 2023-04-02 10:36:05 status_changed: 2023-04-02 10:36:05 type: thesis metadata_visibility: show creators_name: Fawziah, Syifa creators_name: Hariyanti, Hariyanti creators_name: Rachmania, Rizky Arcinthya title: MOLECULAR DOCKING SENYAWA BIOAKTIF Justicia gendarussa TERHADAP SPIKE PROTEIN SARS-CoV-2 ispublished: pub subjects: R subjects: RS divisions: 48201 abstract: SARS-CoV-2 merupakan salah satu wabah penyakit yang menyerang sistem pernapasan. Pengobatan pada SARS-CoV-2 belum diketahui obat yang disetujui untuk infeksi SARS-CoV, MERS-CoV dan SARS-CoV-2 yang menginfeksi pada manusia. Tujuan penelitian ini untuk mengetahui kandungan senyawa pada tanaman gandarussa (Justicia gendarussa) sebagai antivirus terhadap reseptor spike protein melalui molecular docking. Tanaman Justicia gendarussa memiliki aktivitas sebagai antivirus. Namun belum diketahui senyawa kandungan Justicia gendarussa dapat menghambat aktivitas antivirus pada SARS-CoV-2. Metode penambatan yang digunakan pada penelitian ini menggunakan molecular docking dengan aplikasi bantuan Discovery studio Visualizer untuk preparasi makromolekul reseptor, Marvin Sketch untuk preparasi ligan dan AutodockTools 1.5.6 untuk penambatan molecular terhadap reseptor dengan ligan. Hasil penelitian senyawa tanaman Justicia gendarussa yaitu Dihydromonacolin L acid menghasilkan nilai energi bebas terbaik dengan -7,93 (kkal/mol). Jika dibandingkan dengan senyawa pembanding obat chloroquine dan hydroxychloroquine memiliki nilai energi bebas (ΔG) sebesar -4,11 (kkal/mol) dan -3,07 (kkal/mol). Hasil menunjukkan senyawa tanaman Justicia gendarussa Dihydromonacolin L acid memiliki afinitas pengikatan lebih baik dalam pengembangan obat untuk antivirus pada SARS-CoV-2. Kata Kunci: SARS-CoV-2, Justicia gendarussa, Spike Protein, Molecular Docking. date: 2022 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: Agung DIG, Marzuki J, Angelia F, William, Siane A, Sary L, Yohanes L. 2020. Antiviral treatment of COVID-1   a clinical pharmacology narrative review. Medical Journal of Indonesia. 29(3): 332-345. Arba M. 2019. Buku Ajar Farmasi Komputasi. Deepublish. CV Budi Utama. Yogyakarta. Hlm. 6, 9, 11, 14, 116-117, 118-119 dan 131. Arfi AS, Lestari RD, Damayanti DS. 2020. Studi In Silico Senyawa Aktif Rimpang Kunyit (Curcuma domestica) terhadap Penghambatan Acetylcholinesterase, Microtubulin (Beta Tubulin), dan Aktivasi Calcium Channel sebagai Terapi Antelmintik. Jurnal Kedokteran Komunitas. 8(2): 36–47. Arthur DE, Uzairu A. 2019. Molecular docking studies on the interaction of NCI anticancer analogues with human Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit. Journal of King Saud University - Science. 31(4): 1151–1166. Baig. 2014. Drug Discovery and In Silico Techniques: A Mini-Review. Enzyme Engineering. 04(01): 1–3. Boopathi S, Poma AB, Kolandaivel P. 2020. Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment. Journal of Biomolecular Structure and Dynamics. 7(2): 1–10. Cosconati S, Forli S, Perryman, AL, Harris R, Goodsell DS, & Olson AJ. 2010. Virtual Screening with AutoDock: Theory and Practice. Expert Opinionon Drug Discovery. 5(6): 1-19. Forli S, Huey R, Pique ME, Sanner M, Goodsell DS, Arthur J. Computational protein-ligand docking and virtual drug screening with the AutoDock suite. Nature Protocols. 11(5): 905–919. Huang Y, Yang C, Xu Xfeng, Xu W & Liu Swen. 2020. Structural and functional properties of SARS-CoV-2 spike protein: potential antivirus drug development for COVID-19. Acta Pharmacologica Sinica. 41(9): 1141– 1149. Kolina J, Sumiwi SA, Levita J. 2019. Mode ikatan metabolit sekunder di tanaman akar kuning (Arcangelisia flava L.) dengan nitrat oksida sintase. Fitofarmaka Jurnal Ilmiah Farmasi. 8(1): 45–52. Lai C, Shih T, Ko W, Tang H, Hsueh P. 2020. International Journal of Antimicrobial Agents Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and coronavirus disease-2019 (COVID-19): The epidemic and the challenges. International Journal of Antimicrobial Agents. 55(3): 1-9. Lemmon G, Meiler J. 2013. Towards Ligand Docking Including Explicit Interface Water Molecules. PLoS ONE. 8(6): 1–12. Li G, & Clercq E De. 2020. Therapeutic options for the 2019 novel coronavirus (2019-nCoV). Nature Reviews Drug Discovery. 19(3): 19–20. Lipinski CA. 2004. Lead- and drug-like compounds: The rule-of-five revolution. Drug Discovery Today: Technologies. 1(4): 337–341. Lipinski CA. 2016. Rule of five in 2015 and beyond: Target and ligand structural limitations, ligand chemistry structure and drug discovery project decisions. Advanced Drug Delivery Reviews. 101(6): 34–41. Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. 2012. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Reviews. 64(9): 3–17. McKerrow JH, Lipinski CA. 2017. The rule of five should not impede antiparasitic drug development. International Journal for Parasitology: Drugs and Drug Resistance. 7(2): 248–249. Mukesh B, Rakesh K. 2011. Molecular Docking  A Review. International Journal of Research in Ayurveda & Pharmacy. 2(6): 1746–1751. Mulatsari E, Martati T, Mumpuni E, Dewi NL. 2020. In Silico Analysis of Antiviral Activity of Analog Curcumin Compounds. Jurnal Jamu Indonesia. 5(3): 114–121. Nadeem M. S, Zamzami MA, Choudhry H, Murtaza BN., Kazmi I., Ahmad H, Shakoori AR. 2020. Origin , Potential Therapeutic Targets and Treatment for Coronavirus Disease (COVID-19). Pathogens Review. 9(5): 1–13. Pangastuti A, Wulandari AM, Amin AZ, Amin M. 2016. Mengungkap Potensi Senyawa Alami dari Cabai (Capsicum annuum L) Sebagai Agen AntiAutism Melalui Teknik Reverse Docking. Prosiding Semnas Hayati IV. 8(3): 123–129. Pantsar T, Poso A. 2018. Binding affinity via docking: Fact and fiction. Molecules. 23(8): 2-11. Prianto B. 2007. Pemodelan Kimia Komputasi. Berita Dirgantara. 8(1): 6-9. Putri VA, Asra R, Chandra B. 2020. Overview of Phytochemical and Pharmacological of Gandarussa Extract (Justicia gendarussa Burm). EAS Journal of Pharmacy and Pharmacology. 2(5): 180–185. Rochima NA, Hakim R, Damayanti DS. 2021. Ekstrak Etanol Daun Sirsak (Annona muricata L.) Sebagai Pengaktif LDL Receptor dan Penghambat HMG-CoA Reductase secara insilico. Jurnal Kedokteran Komunitas. 9(1): 1–11. Rollando. 2017. Pengantar Kimia Medisinal. CV. Seribu Bintang. Malang, Jawa Timur. Hlm. 12-22. Sajed AN, Amgain K. 2020. Corona Virus Disease (COVID-19) Outbreak and the Strategy for Prevention. Europasian Journal of Medical Sciences. 2(1): 1–3. Sarvananda L, Abed SSA, Rohini J, Sathyamurthy B. 2016. Molecular identification of the medicinal plant Justicia gendarussa using matk gene. European Journal of Pharmaceutical and Medical Research. 3(1). 259–266. Sonal P, Nayana K, Bakula S, Mamta S. 2011. Botanical Identification and Physicochemical Investigation of Leaf of Nili-Nirgundi (Justicia gendarussa). International Journal of Pharmaceutical Sciences Review and Research. 10(1): 116–121. Suherlan S, Rohayah R, Fakih TM. 2021. Uji Aktivitas Antikanker Payudara Senyawa Andrografolida dari Tumbuhan Sambiloto (Andrographis paniculata (Burm F) Ness.) Terhadap Human Epidermal Growth Factor Receptor-2 (HER-2) Secara In Silico. Jurnal Ilmiah Farmasi Farmasyifa. 4(2): 39–50. Widodo A, Widiyanti P, Prajogo B, Sciences N. 2018. Antiviral Activity of Justicia gendarussa Burm.f. Leaves Against HIV-Infected MT-4 Cells. African Journal of Infectious Diseases. 12(1): 36–43. Wu, D, Wu T, Liu Q. Yang Z. 2020. The SARS-CoV-2 Outbreak: What We Know. J International Journal of Infectious Diseases. 94(4): 1-10 Yousefi B, Valizadeh S, Ghaffari H, Vahedi A, Karbalaei M & Eslami M. 2020. A global treatments for coronaviruses including COVID‐19. Journal Cellular Physiology. 235(12): 1–10. Yu J, Zhou Y, Tanaka I, Yao M. 2009. Roll: A new algorithm for the detection of protein pockets and cavities with a rolling probe sphere. Structural bioinformatics. 26(1): 46–52. citation: Fawziah, Syifa dan Hariyanti, Hariyanti dan Rachmania, Rizky Arcinthya (2022) MOLECULAR DOCKING SENYAWA BIOAKTIF Justicia gendarussa TERHADAP SPIKE PROTEIN SARS-CoV-2. Bachelor thesis, Universitas Muhammadiyah Prof. DR. HAMKA. document_url: http://repository.uhamka.ac.id/id/eprint/21830/1/FS03-220231.pdf