COMPUTATIONAL INSIGHT INTO PIPER RETROFRACTUM CONSTITUENTS TARGETTING MAO-B IN PARKINSON'S DISEASE
DOI:
https://doi.org/10.36423/pharmacoscript.v9i1.2349Keywords:
Molecular Docking, Monoamine Oxidase-B (MAO-B), Parkinson's Disease, Pharmacophore Screening, Piper retrofractumAbstract
Parkinson’s disease, characterized as a progressive neurodegenerative condition, represents a significant contributor to mortality in Indonesia. Piper retrofractum, a Piperaceae species rich in alkaloids, has been reported to contain compounds with neuroactive potential, similar to other Piper species in which Monoamine Oxidase-B (MAO-B) inhibition has been documented. However, no computational study has evaluated the interaction between Piper retrofractum bioactive compounds and MAO-B. = aimed to evaluate the MAO-B inhibitory potential of bioactive compounds from Piper retrofractum. Ten bioactive compounds from Piper retrofractum were screened and analyzed using Lipinski’s rules, PreADMET, pharmacophore modeling (Ligandscout 4.4.5), and molecular docking (AutoDock 4.2.6). The findings revealed that all test compounds met Lipinski's rule of Five. From the PreADMET results, Alismoxide showed a high Blood-Brain Barrier (BBB) crossing capacity of 4.59529. Trans-fagaramide was identified as the optimal pharmacophore match, displaying a fit score of 34.57. Meanwhile, from the molecular docking results, the most promising pharmacological candidate was piperolein-B, which formed a hydrogen bond with the amino acid residue LEU: A56, similar to the native ligand, with an inhibition constant of 0.015 μM and a binding energy of -10.6 kcal/mol. From these results, the bioactive compounds from Piper retrofractum can interact with the MAO-B receptor. These findings are computational predictions and require further experimental validation to confirm their potential for Parkinson’s disease treatment.
References
Ajala, A., Eltayb, W. A., Abatyough, T. M., Ejeh, S., Fadili, M. E., Otaru, H. A., Edache, E. I., Abdulganiyyu, A. I., Areguamen, O. I., Patil, S. M., & Ramu, R. (2023). In-silico Screening and ADMET Evaluation of Therapeutic MAO-B Inhibitors Against Parkinson Disease. Intelligent Pharmacy, 2(4), 554-564. https://doi.org/10.1016/j.ipha.2023.12.008
Alia, S., Hidayati, H. B., Hamdan, M., Nugraha, P., Fahmi, A., Turchan, A., & Haryono, Y. (2022). Penyakit Parkinson: Tinjauan Tentang Salah Satu Penyakit Neurodegeneratif yang Paling Umum. Aksona, 1(2), 95-99. https://doi.org/10.20473/aksona.v1i2.145
Apriali, K. D., Triana, E., Farhani, M. I., Khoirunnisa, A., & Nur’aini, Y. A. (2022). Studi Penambatan Molekul Dan Prediksi Admet Senyawa Metabolit Sekunder Tanaman Kelor (Moringa oleifera L.) Sebagai Inhibitor Bace1 Pada Penyakit Alzheimer. FITOFARMAKA: Jurnal Ilmiah Farmasi, 12(1), 58-67. https://doi.org/10.33751/jf.v12i1.4351
Arba, M., Arfan, Trisnawati, A., & Kurniawati, D. (2020). Pemodelan Farmakofor untuk Identifikasi Inhibitor Heat Shock Proteins-90 (HSP-90). Jurnal Farmasi Galenika (Galenika Journal of Pharmacy) (e-Journal), 6(2), 229-236. https://doi.org/10.22487/j24428744.2020.v6.i2.15036
Az-Zahra, F., Afidika, J., Diamantha, S. D. A., Rahmani, A. E., Fatimah, S., Aulifa, D. L., Elaine, A. A., & Sitinjak, B. D. P. (2022). Studi In Silico Senyawa dalam Daun Sirih (Piper betle L.) sebagai Inhibitor Enzim Asetilkolinesterase (AChE) pada Penyakit Alzheimer. Indonesian Journal of Biological Pharmacy, 2(2), 44-58. https://doi.org/10.24198/ijbp.v2i2.40462
Bahruddin, A., Zaka, U., Sholah, D., Mudarris, & Aziz, A. (2021). Pemanfaatan Dan Prospek Budidaya Cabe Jamu Di Dusun Nung Malaka Desa Daleman Kecamatan Galis Kabupaten Bangkalan. Dharma: Jurnal Pengabdian Masyarakat, 1(2), 108-126. https://doi.org/10.35309/dharma.v1i2.42
Chang, K.H., & Chen, C.M. (2020). The Role of Oxidative Stress in Parkinson’s Disease. Antioxidants, 9(7), 597. https://doi.org/10.3390/antiox9070597
Cilia, R., Cereda, E., Piatti, M., Pilotto, A., Magistrelli, L., Golfrè A. N., Bonvegna, S., Contaldi, E., Mancini, F., Imbalzano, G., De Micco, R., Colucci, F., Braccia, A., Bellini, G., Brovelli, F., Zangaglia, R., Lazzeri, G., Russillo, M. C., Olivola, E., Eleopra, R. (2023). Levodopa Equivalent Dose of Safinamide: A Multicenter, Longitudinal, Case–Control Study. Movement Disorders Clinical Practice, 10(4), 625-635. https://doi.org/10.1002/mdc3.13681
Cruz, M. P. (2017). Xadago (Safinamide): A Monoamine Oxidase B Inhibitor for the Adjunct Treatment of Motor Symptoms in Parkinson’s Disease. P&T : A Peer-Reviewed Journal for Formulary Management, 42(10), 622-637.
Damayanti, K., Anas, Y., Marlina, W., Nabila, T., & Irmawati, P. (2022). Aktivitas Antiparkinson Ekstrak dan Fraksi Buah Kemukus (Piper cubeba L.) pada Tikus Putih Galur Sprague Dawley. Jurnal Kefarmasian Indonesia, 12(2), 90-98. https://doi.org/10.22435/jki.v0i0.5964
Dhiman, P., Malik, N., & Khatkar, A. (2020). Natural based piperine derivatives as potent monoamine oxidase inhibitors: in silico ADMET analysis and molecular docking studies. BMC chemistry, 14(1), 1-16. https://doi.org/10.1186/s13065-020-0661-0
Dyanira, A., Fakih, T. M., & Aprilia, H. (2022). Uji Aktivitas dan Toksisitas Secara In Silico Senyawa Turunan Flavonoid pada Jeruk Bali (Citrus Maxima) sebagai Antimelanogenesis. Bandung Conference Series: Pharmacy, 2(2), 1-4. https://doi.org/10.29313/bcsp.v2i2.4705
Hasan, H. M. A., & Khalid, H. A. A. (2021). Infrared (IR) Charactizations and physicochemical properties of Schiff base compound obtained by the reaction between 4-Hydroxy-3-methoxy benzaldehyde and 2-Amino-3- methylbutanoic acid. Journal of Research in Pharmaceutical Science, 7(3), 8-12.
Hikmawanti, N. P. E., Hanani, E., Maharani, S., & Putri, A. I. W. (2021). Piperine Levels in Java Chili and Black Fruits Extracts from Regions with Different Altitude. Jurnal Jamu Indonesia, 6(1), 16-22. https://doi.org/10.29244/jji.v6i1.176
Macalino, S. J. Y., Gosu, V., Hong, S., & Choi, S. (2015). Role of computer-aided drug design in modern drug discovery. Arch. Pharm. Res, 38, 1686-1701. https://doi.org/10.1007/s12272-015-0640-5
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