Bioavaibility Evaluation and Molecular Docking of Cananga odorata Plant as Anti-Inflammatory Potential Against Crohn’s Disease
Abstract
Crohn's disease is a chronic inflammatory bowel disease (IBD) that affects the digestive tract. One of the potential targets for this disease is LRRK2. Kenanga (Cananga odorata) is known to have anti-inflammatory effects. The study aims to identify the potential of the secondary metabolite compounds found in C. odorata against LRRK2 in silico. The KnapSack database was used to identify the secondary metabolite compounds of C. odorata, SwissADME was used to find the compound with high bioavailability with the Boiled-EGG method, and PyRx with the AutoDock was used for molecular docking. According to the docking results, three compounds are potentially inhibiting LRRK2, namely (+)-Reticuline with a binding energy of -9.04 kcal/mol and a prediction of inhibition constant (pKi) of 237.71 nM, benzyl benzoate with a binding energy of -8.19 kcal/mol and a prediction of inhibition constant (pKi) of 994.29 nM and benzyl salicylate with a bonding energy of -8.22 kcal/mol and a prediction of inhibition constant (pKi) of 942.48 nM.
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Bakchi, B. et al. (2022) ‘An overview on applications of SwissADME web tool in the design and development of anticancer, antitubercular and antimicrobial agents: A medicinal chemist’s perspective’, Journal of Molecular Structure, 1259, p. 132712. Available at: https://doi.org/10.1016/J.MOLSTRUC.2022.132712.
Boonserm, P. et al. (2021) ‘Investigation of major amino acid residues of anti ‑ norfloxacin monoclonal antibodies responsible for binding with fluoroquinolones’, Scientific Reports, pp. 1–9. Available at: https://doi.org/10.1038/s41598-021-96466-6.
Daina, A. et al. (2017) ‘SwissADME : a free web tool to evaluate pharmacokinetics , drug- likeness
and medicinal chemistry friendliness of small molecules’, Nature Publishing Group, (March), pp. 1–13. Available at: https://doi.org/10.1038/srep42717.
Daina, A. and Zoete, V. (2016) ‘A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules’, pp. 1117–1121. Available at: https://doi.org/10.1002/cmdc.201600182.
Feuerstein, J.D. and Cheifetz, A.S. (2017) ‘Crohn Disease: Epidemiology, Diagnosis, and Management.’, Mayo Clinic proceedings, 92(7), pp. 1088–1103. Available at: https://doi.org/10.1016/j.mayocp.2017.04.010.
Ikezu, T. et al. (2020) ‘Crohn ’ s and Parkinson ’ s Disease-Associated LRRK2 Mutations Alter Type II Interferon Responses in Human CD14 + Blood Monocytes Ex Vivo’, pp. 794–800.
Joshi, A.A. et al. (2022) ‘In silico ADME/Pharmacokinetic and Target Prediction Studies of Ethambutol as Drug Molecule.’, Infectious disorders drug targets, 22(4), p. e050122199979. Available at: https://doi.org/10.2174/1871526522666220105113357.
Khan, S.L. et al. (2020) ‘Discovery of Naturally Occurring Flavonoids as Human Cytochrome P450 ( CYP3A4 ) Inhibitors with the Aid of Computational Chemistry’, 10(4), pp. 58–69.
Kumar, U. et al. (2022) ‘Influence of time and stage of flower harvest on oil yield , quality and screening of oil for its antibacterial properties of Cananga odorata Hook . F . and Thomson’, The Pharma Innovation Journal, 11(6), pp. 212–215.
Li, T. et al. (2021) ‘A LRRK2 GTP Binding Inhibitor, 68, Reduces LPS-Induced Signaling Events and TNF- α Release in Human Lymphoblasts’, Cells [Preprint].
Ma, B. et al. (2021) ‘Prediction of Compounds from 96 % Ethanol Extract of Marsilea crenata Presl . Leaves in Increasing Estrogen Receptor- α Activation’, PROCEEDING 1st International Pharmacy Ulul Albab Conference and Seminar (PLANAR), pp. 67–76.
Maniyar, Y.A. and Devi, C.H.J. (2015) ‘IJBCP International Journal of Basic & Clinical Pharmacology Evaluation of anti-in fl ammatory activity of ethanolic extract of Cananga odorata Lam in experimental animals’, International Journal of Basic & Clinical Pharmacology, 4(2), pp. 354–357. Available at: https://doi.org/10.5455/2319-2003.ijbcp20150439.
Muchlisin, M.A. et al. (2022) ‘Prediksi Bioavaibilitas dan Interaksi Senyawa Metabolit Sekunder Buah Plum ( Prunus domestica ) Terhadap HMG-CoA Reduktase Secara In Silico’, Journal of Pharmacopolium, 5(1), pp. 1–8.
Nailis, N. et al. (2021) ‘Molecular Docking of Anthocyanin Compound as Anti- and ACAT Proteins’, Advances in Biological Sciences Research, 22, pp. 225–237.
Petagna, L. et al. (2020) ‘Pathophysiology of Crohn ’ s disease inflammation and recurrence’, Biology Direct, pp. 1–10.
Pinzi, L. and Rastelli, G. (2019) ‘Molecular Docking : Shifting Paradigms in Drug Discovery’, International Journal of Molecular Sciences [Preprint].
Rahman, F. et al. (2021) ‘Journal of Traditional and Complementary Medicine Molecular docking analysis of rutin reveals possible inhibition of SARS-CoV-2 vital proteins’, Journal of Traditional Chinese Medical Sciences, 11(2), pp. 173–179. Available at: https://doi.org/10.1016/j.jtcme.2021.01.006.
Rufer, A.C. (2021) ‘Drug discovery for enzymes.’, Drug discovery today, 26(4), pp. 875–886. Available at: https://doi.org/10.1016/j.drudis.2021.01.006.
Saeid, S. et al. (2019) ‘A review of the diagnosis , prevention , and treatment methods of inflammatory bowel disease’, Journal of Medicine and Life, 12(2), pp. 113–122. Available at: https://doi.org/10.25122/jml-2018-0075.
Singh, I. (2022) ‘Essential Oils in Treatment and Management of Dental Diseases’, Biointerface Research in Applied Chemistry, 12(6), pp. 7267–7286.
Sleiman, J. et al. (2022) ‘Prevention and Treatment of Stricturing Crohn’s Disease-Perspectives and Challenges’, Expert Rev Gastroenterol Hepatol, pp. 1–23. Available at: https://doi.org/10.1080/17474124.2021.1854732.Prevention.
Teng, L. et al. (2015) ‘Traditional Uses , Phytochemistry , and Bioactivities of Cananga odorata ( Ylang-Ylang )’, Evidence-Based Complementary and Alternative Medicine, 2015. Available at: https://doi.org/10.1155/2015/896314.
Wijaya, S.H. et al. (2016) ‘Utilization of KNApSAcK Family Databases for Developing Herbal Medicine Systems’, Journal of Computer Aided Chemistry, 17, pp. 1–7.
Younis, N. et al. (2020) ‘Inflammatory bowel disease: between genetics and microbiota.’, Molecular biology reports, 47(4), pp. 3053–3063. Available at: https://doi.org/10.1007/s11033-020-05318-5
Published
2023-11-13
How to Cite
ANNISADILA, Shindy; JAMIL, Ahmad Shobrun; MUCHLISIN, M Artabah.
Bioavaibility Evaluation and Molecular Docking of Cananga odorata Plant as Anti-Inflammatory Potential Against Crohn’s Disease.
Proceedings of International Pharmacy Ulul Albab Conference and Seminar (PLANAR), [S.l.], v. 3, p. 126-136, nov. 2023.
ISSN 2827-7848.
Available at: <http://conferences.uin-malang.ac.id/index.php/planar/article/view/2478>. Date accessed: 04 may 2024.
doi: https://doi.org/10.18860/planar.v3i0.2478.
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