In Silico Study of Derivative Compounds of Galangal Plants as Anti-Inflammatory

Authors

I Wayan Tanjung Aryasa , I Kadek Arya Sugianta

DOI:

10.29303/jppipa.v9i8.3042

Published:

2023-08-25

Issue:

Vol. 9 No. 8 (2023): August

Keywords:

Anti-inflammatory, galangal, cyclooxygenase-2, molecular docking, in silico study

Research Articles

Downloads

How to Cite

Aryasa, I. W. T. ., & Sugianta, I. K. A. . (2023). In Silico Study of Derivative Compounds of Galangal Plants as Anti-Inflammatory. Jurnal Penelitian Pendidikan IPA, 9(8), 6531–6539. https://doi.org/10.29303/jppipa.v9i8.3042
Crossref
Scopus
Google Scholar
Europe PMC

Downloads

Download data is not yet available.

Metrics

Metrics Loading ...

Abstract

A Inflammation is the basis of pathogenesis of several diseases, both degenerative and non-degenerative diseases. Galangal plants which are commonly found in Indonesia are commonly used as traditional medicines for several diseases and also have secondary metabolite compounds that are useful as anti-inflammatory. In this study, an in silico approach in the form of molecular docking has been applied to 5 compounds derived from the galangal plant to important inflammatory molecular targets such as the cyclooxygenase-2 (COX-2) receptor. Analysis of the biological activity of compounds derived from the galangal plant using the WAY2DRUG PASS prediction server. Prediction results of physicochemical properties of compounds derived from galangal plant using the SWISS-ADME server. This study aims to predict the ability of 5 compounds derived from the galangal plant to inhibit the COX-2 enzyme. Detailed information has been obtained using a molecular docking approach. Docking simulations for 5 compounds derived from the galangal plant have been carried out through the Autodock 4.2 application which is embedded in the MGL Tools 1.5.6 application. The molecular interactions of compounds derived from galangal against COX-2 receptors were visualized using Discovery Studio (Biova) software. Based on the results of the research that has been carried out, it can be concluded that the test compound Galanganal has the best affinity when compared to the compounds Galanganol A, Galanganol B, Galanganol C and Galangin. This can be seen from the bond free energy value of -8.98 kcal/mol and the inhibition constant of 261.59 nM. These results indicate that the Galanganal test compound has potential as an anti-inflammatory agent. However, further research is needed to study more compounds derived from the galangal plant to isolate the best conformation.

References

Aarthy, M., and Singh, S. K. (2018). Discovery of Potent Inhibitors for the Inhibition of Dengue Envelope Protein: An In Silico Approach. Curr Top Med Chem. 18(18), 1585-1602. https://doi.org/10.2174/1568026618666181025100736

Abubakar, I. B., Malami, I., Yahaya, Y., and Sule, S. M. (2018). A Review On The Ethnomedicinal Uses, Phytochemistry And Pharmacology Of Alpinia Officinarum Hance. Journal Ethnopharmacol, 224, 45-62. https://doi.org/10.1016/j.jep.2018.05.027

Adeboye, O., Oyeleke, F., and Agboluaje, S. (2022). Molecular Docking of Inhibitory Activities of Syzygium Cordatum against Mycobacterium Tuberculosis. Advanced Journal of Chemistry, 5(2), 147-163. https://doi.org/10.22034/ajca.2022.310927.1286

Ahmadi, M., Bekeschus, S., a Weltmann “Non-Steroidal, K-D., Thomas, von W., and Wende, K. (2022). Anti-Inflammatory Drugs: Recent Advances in the Use of Synthetic COX-2 Inhibitors.†RSC Medicinal Chemistry, 13(5), 471–496. https://doi.org/10.1039/d1md00280e.

Aziz, A., Andrianto, D., and Safithri, M. (2022). Molecular Docking of Bioactive Compounds from Wungu Leaves (Graptophyllum pictum (L) Griff) as Tyrosinase Inhibitors. Indonesian Journal of Pharmaceutical Science and Technology, 9(2), 96-107. https://doi.org/10.24198/ijpst.v9i2.36219

Basri, A. M., Taha, H., and Ahmad, N. (2017). A Review On The Pharmacological Activities And Phytochemicals Of Alpinia Officinarum (Galangal) Extracts Derived From Bioassay-Guided Fractionation And Isolation. Pharmacogn Rev, 11(21), 43-56. https://doi.org/10.4103/phrev.phrev_55_16

Chen, L., Deng, H., Cui, H., Fang, J., Zuo, Z., Deng, J., Li, Y., Wang, X. and Zhao, L., (2018), Inflammatory Responses and Inflammation-Associated Diseases In Organs, 7204-7218. https://doi.org/10.18632/oncotarget.23208

Das, G., Patra, J. K., Gonçalves, S., Romano, A., Gutiérrez-Grijalva, E. P., Heredia, J. B., Talukdar, A. D., Shome, S., & Shin, H. S. (2020). Galangal the multipotent super spices: A comprehensive review. Trends in Food Science & Technology, 101, 50-62. http://dx.doi.org/10.1016/j.tifs.2020.04.032.

Gul, F., Khan, I., Iqbal, J., Abbasi, B. A., Shahbaz, A., Capasso, R., Amaro-Estrada, I., Yousef A. Bin Jardan., Cossio-Bayugar, R., and Mahmood, T. (2022). Phytochemistry, biological activities and in silico molecular docking studies of Oxalis pes-caprae L. compounds against SARS-CoV-2. Journal of King Saud University Science 34, 102136. https://doi.org/10.1016/j.jksus.2022.102136

Hassan, G. S., Rahman, D. E., Abdelmajeed, E. A., Refaey, R. H., Salem, M. A., and Nissan, Y. M. (2019). New Pyrazole Derivatives: Synthesis, Anti-Inflammatory Activity, Cycloxygenase Inhibition Assay And Evaluation Of mPGES. European journal of medicinal chemistry, 171, 332-42. https://doi.org/10.1016/j.ejmech.2019.03.052

Haque, A.; Baig, G.A.; Alshawli, A.S.; Sait, K.H.W.; Hafeez, B.B.; Tripathi, M.K.; Alghamdi, B.S.; Mohammed Ali, H.S.H.; Rasool, M. (2022). Interaction Analysis of MRP1 with Anticancer Drugs Used in Ovarian Cancer: In Silico Approach. Life, 12, 383. https://doi.org/10.3390/ life12030383

He, B., Hou, F., Ren, C., Bing, P and Xiao, X. (2021). A Review of Current In Silico Methods for Repositioning Drugs and Chemical Compounds. Front Oncol, 11, 711225. https://doi.org/10.3389/fonc.2021.711225

Khairullah, A. R., Solikhah, T. I., Ansori, A. N. M., Fadholly, A., Ramandinianto, S. C., et al (2020). A Review of an Important Medicinal Plant: Alpinia galanga (L.) Willd. Sys Rev Pharm, 11(10), 387-395. https://doi.org/10.31838/srp.2020.10.62

Levita, J., Rositama M. R., Alias N., Khalida N., Saptarini N. M., and Megantara, S. (2017). Discovering COX-2 inhibitors from flavonoids and diterpenoids. Journal of Applied Pharmaceutical Science, 7(7), 103-110. https://doi.org/10.7324/JAPS.2017.70716

Mundugaru, R., Sivanesan, S., Udaykumar, P., Prabhu, S. N., and Ravishankar, B. (2018). Neuroprotective functions of Alpinia galanga in forebrain ischemia induced neuronal damage and oxidative insults in rat Hippocampus. Indian J Pharm Educ Res. 52(4), S77-85. https://doi.org/10.5530/ijper.52.4s.79

Owolabi, O.O., James., D.B., Sani, I., Andongma, B.T., Fasanya, O.O. and Kure, B. (2018). Phytochemical Analysis, Antioxidant and Anti-inflammatory Potential of Feretia apodanthera Root Bark Extracts. BMC Complementary and Alternative Medicine, 1-9. https://doi.org/10.1186/s12906-017-2070-z

Parks, C.D., Gaieb, Z., Chiu, M., Yang, H., Shao, C., Walters, W.P., Jansen, J. M., McGaughey, G., Lewis, R.A., and Bembenek, S.D. (2020). D3R grand challenge 4: Blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. 34, 99–119. https://doi.org/10.1007/s10822-020-00289-y.

Prasetiawati, R., Arnefia, A., Permana, B., and Lubis, N. (2022). Studi Penambatan Molekul Senyawa Turunan Fenilpropanoid Pada Tumbuhan Lengkuas (Alpina Galangal (L.) Willd.) Sebagai Obat Antikanker Otak. Parapemikir: Jurnal Ilmiah Farmasi, 11(2). http://dx.doi.org/10.30591/pjif.v11i2.2919

Ruswanto, Mardianingrum, and R., Yanuar, A. (2022). Computational Studies of Thiourea Derivatives as Anticancer Candidates through Inhibition of Sirtuin-1 (SIRT1). Jurnal Kimia Sains dan Aplikasi, 25(3), 87–96. https://doi.org/10.14710/jksa.25.3.87-96

Sagitasa, S., Elizabeth, K., Sulaeman, L. I., Rafasafly, A., Syafra, D. W., Kristande, A., and Muchtaridi, M. (2021). Studi In Silico Senyawa Aktif Daun Singawalang (Petiveria alliacea) Sebagai Penurun Kadar Glukosa Darah Untuk Pengobatan Penyakit Diabetes Melitus Tipe-2. Chimica et Natura Acta, 9(2), 58-66. https://doi.org/10.24198/cna.v9.n2.34083

Sahu, V., K., Singh, R., K., and Singh, P., P. (2022). Extended Rule of Five and Prediction of Biological Activity of Peptidic HIV-1-PR Inhibitors. Universal Journal of Pharmacy and Pharmacology, 1, 403. https://doi.org/10.31586/ujpp.2022.403

Shah, K., Mujwar, S., Gupta, J. K., Shrivastava, S. K., and Mishra, P. (2019). Molecular Docking and In Silico Cogitation Validate Mefenamic Acid Prodrugs as Human Cyclooxygenase-2 Inhibitor. Assay and drug development technologies 17(6), 285-91. https://doi.org/10.1089/adt.2019.943

Shaikh, I. A., Muddapur, U. M., Krithika, C., Badiger, S., Kulkarni, M., Mahnashi, M. H., Alshamrani, S. A., Huneif, M. A., More, S. S., Khan, A. A., Iqubal, S., M., S. (2022). In Silico Molecular Docking and Simulation Studies of Protein HBx Involved in the Pathogenesis of Hepatitis B Virus-HBV. Molecules, 27, 1513. https://doi.org/10.3390/molecules2705151I3

Su, M., Yang, Q., Du, Y., Feng, G.; Liu, Z., Li, Y., and Wang, R. (2018). Comparative assessment of scoring functions: The CASF-2016 update. J. Chem. Inf. Model, 59, 895–913. https://doi.org/10.1021/acs.jcim.8b00545

Sukmawaty, E., Alfisah, N., Masriany, and Hafsan. (2022). Molecular Docking Of Shallot (Allium Ascalonicum) Active Compounds To Lanosterol Enzym 14-Alpha Demethylase And Squalene Monooxygenase For Antifungi Potential Activity. Jkpk (Jurnal Kimia Dan Pendidikan Kimia), 7(3). https://doi.org/10.20961/jkpk.v7i3.45999

Tang, X., Xu, C., Yagiz, Y., Simonne, A., Marshall, M. R. (2018). Phytochemical Profiles, Antimicrobial And Antioxidant Activities Of Greater Galangal [Alpinia galanga (Linn.) Swartz.] flowers. Food Chem. 255, 300-8. https://doi.org/10.1016/j.foodchem.2018.02.027

Terefe E. M and Ghosh A. (2022). Molecular Docking, Validation, Dynamics Simulations, and Pharmacokinetic Prediction of Phytochemicals Isolated From Croton dichogamus Against the HIV-1 Reverse Transcriptase. Bioinform Biol Insights, 16. https://doi.org/10.1177/11779322221125605.

Upadhye, A. S., Rajopadhye, A., and Dias, L. (2018). Development And Validation Of HPTLC Fingerprints Of Three Species Of Alpinia With Biomarker Galangin. BMC Complement Altern Med, 18, 16. https://doi.org/10.1186/s12906-017-2033-4

Utami, W., Aziz, H. A., Fitriani, I. N., Zikri, A. T., Mayasri, A. and Nasrudin, D. (2020). In silico Anti-Inflammatory Activity Evaluation of Some Bioactive Compound from Ficus religiosa through Molecular Docking Spproach, Journal of Physics: Conference Series, 1563(1), 012024. https://doi.org/10.1088/1742-6596/1563/1/012024

Yang, C., Chen, E.A., and Zhang, Y. (2022). Protein–Ligand Docking in the Machine-Learning Era. Molecules, 27, 4568. https://doi.org/10.3390/molecules27144568

Yatoo, M., Gopalakrishnan, A., Saxena, A., Parray, O. R., Tufani, N. A., Chakraborty, S., and Iqbal, H. (2018). Anti-inflammatory Drugs and Herbs with Special Emphasis On Herbal Medicines for Countering Inflammatory Diseases and Disorders- A Review. Recent Patents on Inflammation & Allergy Drug Discovery, 39-58. https://doi.org/10.2174/1872213X12666180115153635

Zhou, Y. Q., Liu, H., He, M. X., Wang, R. B., Zeng, Q. Q., Wang, Y., Ye, W.C., & Zhang, Q-.W. (2018). A review of the botany, phytochemical, and pharmacological properties of Galangal. Natural and artificial flavoring agents and food dyes, 351-396. http://dx.doi.org/10.1016/B978-0-12-811518 3.00011-9

Author Biographies

I Wayan Tanjung Aryasa, Universitas Bali Internasional

I Kadek Arya Sugianta, Universitas Bali Internasional

License

Copyright (c) 2023 I Wayan Tanjung Aryasa, I Kadek Arya Sugianta

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Authors who publish with Jurnal Penelitian Pendidikan IPA, agree to the following terms:

  1. Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution 4.0 International License (CC-BY License). This license allows authors to use all articles, data sets, graphics, and appendices in data mining applications, search engines, web sites, blogs, and other platforms by providing an appropriate reference. The journal allows the author(s) to hold the copyright without restrictions and will retain publishing rights without restrictions.
  2. Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in Jurnal Penelitian Pendidikan IPA.
  3. Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).