Cox2 Inhibitor Test Of Limpasu (Baccaurea Lanceolata) Using Computation Method
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Published:
Sep 4, 2023
Keywords:
COX-2, B.lanceolata, Docking
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Abstract
The use of anti-inflammatory drugs with the COX-2 method is starting to develop tolerance, so that drugs circulating in the community now cause various kinds of complaints, namely inhibition of blood clotting and stomach ulcers. Therefore, the purpose of this study was to screen natural product compounds that have potential as COX-2 inhibitors. The materials used are compounds contained in B.lanceolata and COX-2 enzymes with code 3ln1 obtained from the RCSB database, the equipment used is a windows laptop with PLANT and discover studio software, the method used in this study is a computational study using docking software . The results in this study were that the docking score of B. lanceolata was higher than the native ligand, so the effectiveness was weaker than the native ligand, the docking scores obtained were as follows: Epidihydrotutin (-50.243); Sapidolide A (-51052); Melatonin (-53039); 6'-O-Vanilloylisotachioside (-60.910) and 6'-O-Vanilloyltachioside (-61.131). In conclusion, 6'-O-Vanilloyltachioside is a potential compound as a COX-2 inhibitor from B.lanceolata.
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How to Cite
Hadi, S., Wathan, N., Setiawan, D., Viogenta, P., & Nastiti, K. (2023). Cox2 Inhibitor Test Of Limpasu (Baccaurea Lanceolata) Using Computation Method. Journal of Midwifery and Nursing, 5(3), 87-92. https://doi.org/10.35335/jmn.v5i3.4104
References
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Weni, M., Safithri, M., & Seno, DSH (2020). Molecular Docking of Active Compounds Piper crocatum on The Alpha-Glucosidase Enzyme as Antidiabetic IJPST , 7 (2).
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Zamzani, I., & Triadisti, N. (2020). Antibacterial Activity of Extract and Fraction of Baccaurea macrocarpa Leaf on Escherichia coli and Bacillus cereus .
Zhang, K., Tang, Y., Chen, Q., & Liu, Y. (2022). The Screening of Therapeutic Peptides for Anti-Inflammation through Phage Display Technology. International Journal of Molecular Sciences , 23 (15). https://doi.org/10.3390/ijms23158554
Allison, JR (2020). Computational methods for exploring protein conformations. Biochemical Society Transactions , 48 (4), 1707–1724. https://doi.org/10.1042/BST20200193
Alrumaihi, F. (2021). A Comprehensive Computational Screening of Phytochemicals Derived from Saudi Medicinal Plants against Human CC Chemokine Receptor 7 to Identify Potential Anti-Cancer Therapeutics. Molecules (Basel, Switzerland) , 26 (21). https://doi.org/10.3390/molecules26216354
Bacchi, S., Palumbo, P., Sponta, A., & Coppolino, MF (2012). Clinical pharmacology of non-steroidal anti-inflammatory drugs: a review. Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry , 11 (1), 52–64. https://doi.org/10.2174/187152312803476255
Biovia, DS (2020). Free Download: BIOVIA Discovery Studio Visualizer - Dassault Systems . https://discover.3ds.com/discovery-studio-visualizer-download#_ga=2.4935860.685747970.1587999055-a5d1c1c0-3176-11e9-a86f-e302515d21c8
ChemAxon. (2016). ChemAxon - Software Solutions and Services for Chemistry and Biology. In MarvinSketch, Version 16.10.31 . https://chemaxon.com/
Korb, O., Stützle, T., & Exner, TE (2009). Empirical scoring functions for advanced Protein-Ligand docking with PLANTS. Journal of Chemical Information and Modeling , 49 (1), 84–96. https://doi.org/10.1021/ci800298z
Krieger, E., & Vriend, G. (2014). YASARA View—molecular graphics for all devices—from smartphones to workstations. Bioinformatics , 30 (20), 2981–2982. https://doi.org/10.1093/bioinformatics/btu426
Kulik, HJ, Luehr, N., Ufimtsev, IS, & Martinez, TJ (2012). Ab Initio Quantum Chemistry for Protein Structures. The Journal of Physical Chemistry B , 116 (41), 12501–12509. https://doi.org/10.1021/jp307741u
MacDonald, KD, Moran, AR, Scherman, AJ, McEvoy, CT, & Platteau, USA (2017). Maternal high-fat diet in mice leads to innate airway hyperresponsiveness in the adult offspring. Physiological Reports , 5 (5). https://doi.org/10.14814/phy2.13082
Mayne, GC, Watson, DI, & Hussey, DJ (2012). COX-2 mRNA is increased in oesophageal mucosal cells by a proton pump inhibitor. ANZ Journal of Surgery , 82 (10), 691–696. https://doi.org/10.1111/j.1445-2197.2012.06124.x
Nakamura, K., Shimura, N., Otabe, Y., Hirai-Morita, A., Nakamura, Y., Ono, N., Ul-Amin, MA, & Kanaya, S. (2013). KNApSAcK-3D: a three-dimensional structure database of plant metabolites. Plant & Cell Physiology , 54 (2), e4. https://doi.org/10.1093/pcp/pcs186
Nesa, ML, Karim, SMS, Api, K., Sarker, MMR, Islam, MM, Kabir, A., Sarker, MK, Nahar, K., Asadujjaman, M., & Munir, MS (2018). Screening of Baccaurea ramiflora (Lour.) extracts for cytotoxic, analgesic, anti-inflammatory, neuropharmacological and antidiarrheal activities. BMC Complementary and Alternative Medicine , 18 (1), 35. https://doi.org/10.1186/s12906-018-2100-5
Norhayati, N., Ujrumiah, S., Noviany, A., & Carabelly, A. (2019). ANTIBACTERIAL POTENTIAL OF KAPUL FRUIT SKIN (Baccaurea macrocarpa) ON Streptococcus sanguis. ODONTO : Dental Journal , 6 , 118. https://doi.org/10.30659/odj.6.2.118-124
Patil, KR, Mahajan, UB, Unger, BS, Goyal, SN, Belemkar, S., Surana, SJ, Ojha, S., & Patil, CR (2019). Animal Models of Inflammation for Screening of Anti-inflammatory Drugs: Implications for the Discovery and Development of Phytopharmaceuticals. International Journal of Molecular Sciences , 20 (18). https://doi.org/10.3390/ijms20184367
Tang, Y., Zhang, X., Choi, P., Xu, Z., & Liu, Q. (2018). Contributions of van der Waals Interactions and Hydrophobic Attraction to Molecular Adhesions on a Hydrophobic MoS2 Surface in Water. Langmuir , 34 (47), 14196–14203. https://doi.org/10.1021/acs.langmuir.8b02636
Wang, JL, Limburg, D., Graneto, MJ, Springer, J., Hamper, JRB, Liao, S., Pawlitz, JL, Kurumbail, RG, Maziasz, T., Talley, JJ, Kiefer, JR, & 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 & Medicinal Chemistry Letters , 20 (23), 7159–7163. https://doi.org/10.1016/j.bmcl.2010.07.054
Wang, X., Li, Y., Gao, Y., Yang, Z., Lu, C., & Zhu, T. (2018). A quantum mechanical computational method for modeling electrostatic and solvation effects of proteins. Scientific Reports , 8 (1), 5475. https://doi.org/10.1038/s41598-018-23783-8
Weni, M., Safithri, M., & Seno, DSH (2020). Molecular Docking of Active Compounds Piper crocatum on The Alpha-Glucosidase Enzyme as Antidiabetic IJPST , 7 (2).
Xiang, T., Feng, D., Zhang, X., Chen, Y., Wang, H., Liu, X., Gong, Z., Yuan, J., Liu, M., Sha, Z., Lv, C., Jiang, W., Nie, M., Fan, Y., Wu, D., Dong, S., Feng, J., Ponomarev, ED, Zhang, J., & Jiang, R. ( 2022). Effects of increased intracranial pressure on cerebrospinal fluid influx, cerebral vascular hemodynamic indexes, and cerebrospinal fluid lymphatic efflux. Journal of Cerebral Blood Flow and Metabolism : Official Journal of the International Society of Cerebral Blood Flow and Metabolism , 42 (12), 2287–2302. https://doi.org/10.1177/0271678X221119855
Zamzani, I., & Triadisti, N. (2020). Antibacterial Activity of Extract and Fraction of Baccaurea macrocarpa Leaf on Escherichia coli and Bacillus cereus .
Zhang, K., Tang, Y., Chen, Q., & Liu, Y. (2022). The Screening of Therapeutic Peptides for Anti-Inflammation through Phage Display Technology. International Journal of Molecular Sciences , 23 (15). https://doi.org/10.3390/ijms23158554