Prediksi Toksisitas dan Farmakokinetika untuk mendapatkan Kandidat Obat Analgesik

Okta Nursanti, Abdul Aziz, Ginayanti Hadisoebroto

Abstract


Salah satu upaya penemuan obat baru untuk mengobati nyeri yang sering terjadi di masyarakat adalah dengan penapisan senyawa bioaktif yang berasal dari alam. Flavonoid merupakan salah senyawa bioaktif alami yang memiliki berbagai khasiat dalam pengobatan seperti sebagai antibakteri, antijamur, antivirus, antioksidan, antiinflamasi, antialergi, antinyeri dan antitumor. Senyawa bioaktif yang terdapat di flavonoid yang memiliki aktivitas sebagai antinyeri seperti gingerol, linalool, limonen, zingeron, zingiberol, anthocyanin, dan melatonin. Untuk mengetahui besarnya interaksi senyawa bioaktif dengan target dilakukan dengan penapisan virtual melalui Protox II Web Server untuk mengetahui toksisitas dan PkCSM untuk mengetahui ADMET. Dari penelitian ini diperoleh seluruh senyawa uji sangat aman, terbukti dengan hasil dari toksisitas, kesamaan dan organ target.

One of the efforts to find new drugs to treat pain that often occurs in the community is by screening bioactive compounds derived from nature. Flavonoids are natural bioactive compounds that have various medicinal properties such as antibacterial, antifungal, antiviral, antioxidant, anti-inflammatory, antiallergic, anti-pain, and antitumor properties. Bioactive compounds contained in flavonoids that have anti-pain activity, such as gingerol, linalool, limonen, zingeron, zingiberol, anthocyanins, and melatonin, To determine the magnitude of the interaction of bioactive compounds with targets, virtual screening was carried out through the Protox II Web Server to determine toxicity and PkCSM to determine ADMET. From this research, it was determined that all test compounds were very safe, as evidenced by the results of toxicity, similarity, and target organs.


Keywords


Protox II Web Server; PkCSM

Full Text:

PDF

References


Adam, Christopher Paul, and Van Vu Brantner. 2009. “Spending on New Drug Development.” Health Economics 19 (1): 130–141. https://doi.org/10.1002/hec.

Banerjee, Priyanka, Andreas O. Eckert, Anna K. Schrey, and Robert Preissner. 2018. “ProTox-II: A Webserver for the Prediction of Toxicity of Chemicals.” Nucleic Acids Research 46 (W1): W257–63. https://doi.org/10.1093/nar/gky318.

Dalimartha, S. 2008. “Atlas Tumbuhan Obat Indonesia Jilid 5. “ Jakarta: Pustaka Bunda.

Giordano, Deborah, Carmen Biancaniello, and Angelo Argenio, Maria Antonia Facchiano. 2022. “Drug Design by Pharmacophore and Virtual Screening Approach.” Pharmaceuticals 15 (5): 646. https://doi.org/10.3390/ph15050646.

Hughes, J P, S Rees, S B Kalindjian, and K L Philpott. 2011. “Principles of Early Drug.” British Journal of Pharmacology 162: 1239–49. https://doi.org/10.1111/j.1476-5381.2010.01127.x.

Ilkafah, Ilkafah. 2018. “Daun Kersen (Muntingia calabura L.) sebagai Alternatif Terapi pada Penderita Gout Artritis.” Jurnal Farmasi Medica/Pharmacy Medical Journal (PMJ) 1 (1). https://doi.org/10.35799/pmj.1.1.2018.19649.

Irawati, Irawati, Eniek Kriswiyanti, and A A Ketut Darmadi. 2018. “Pemanfaatan Tumbuhan Pekarangan sebagai Bahan Obat Alternatif di Desa Jimbaran, Kecamatan Kuta Selatan, Kabupaten Badung, Bali.” Journal of Biological Sciences 70 (1): 64–70.

Krylov, Anna, Theresa L Windus, Taylor Barnes, Eliseo Marin-rimoldi, Jessica A Nash, Benjamin Pritchard, Daniel G A Smith, et al. 2018. “Perspective : Computational Chemistry Software and its Advancement as Illustrated through Three Grand Challenge Cases for Molecular Science” 161725 (2017). https://doi.org/10.1063/1.5052551.

Leach, Andrew R. 2001. “Molecular Modelling, Principle and Applications. 2nd ed.” London: Addison Wesley Longman. http://course.sdu.edu.cn/Download2/20211011140445728.pdf.

Luxminarayan, Lodha, Sharma Neha, Viswas Amit, and M.P. Khinchi. 2019. “The Stages of Drug Discovery and Development Process.” Asian Journal of Pharmaceutical Research and Development 7 (6): 62–67.

Maroon, Joseph C., Jeffrey W. Bost, and Adara Maroon. 2010. “Natural Anti-Inflammatory Agents for Pain Relief.” Surg Neurol Int 1 (1).

Parexel. 2011. “PAREXEL Biopharmaceutical R&D Statistical Sourcebook 2011/2012. 1st ed.” USA: Barnett Educational Services.

Pranowo, Harno Dwi, Iqmal Tahir, and Ajidarma Widiatmoko. 2010. “Quantitative Relationship of Electronic Structure and Inhibition Activity of Curcumin Analogs on Ethoxyresorufin O-Dealkylation (EROD) Reaction.” Indonesian Journal of Chemistry 7 (1): 78–82. https://doi.org/10.22146/ijc.21717.

Prasad, Vinay, and Sham Mailankody. 2017. “Research and Development Spending to Bring a Single Cancer Drug to Market and Revenues after Approval.” JAMA Internal Medicine 177 (11): 1569–75. https://doi.org/10.1001/jamainternmed.2017.3601.

Ramadhan, Afrianza Dafi, Nurul Islamy, M Ricky Ramadhian,. 2022. “Manfaat Jahe (Zingiber officinale) terhadap Penurunan Intensitas Nyeri Rheumatoid Arthritis: Literature Review” 9: 37–40. Fakultas Kedokteran, Universitas Lampung

Valasani, Koteswara Rao, Jhansi Rani Vangavaragu, Victor W Day, and Shirley Shidu Yan. 2014. “Structure Based Design, Synthesis, Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identify Cation of Novel Cyclophilin D Inhibitors.” Journal of Chemical Information and Modeling, 54(3), 901-912. https://doi.org/10.1021/ci5000196

Yang, Hongbin, Lixia Sun, Weihua Li, Guixia Liu, and Yun Tang. 2018. “In Silico Prediction of Chemical Toxicity for Drug Design using Machine Learning Methods and Structural Alerts.” Frontiers in Chemistry 6 (February): 1–12. https://doi.org/10.3389/fchem.2018.00030.

Zhang, Qi, Abhishek Khetan, and Süleyman Er. 2020. “Comparison of Computational Chemistry Methods for the Discovery of Quinone‑Based Electroactive Compounds for Energy Storage.” Scientific Reports, 1–13. https://doi.org/10.1038/s41598-020-79153-w.




DOI: http://dx.doi.org/10.52365/jond.v3i1.654

Article Metrics

Abstract view : 57 times
PDF - 32 times

Refbacks

  • There are currently no refbacks.


Indexed in: