Computational exploration of flavonoids from the genus Knema with anti-inflammatory potential Scientific paper
Article Sidebar
Main Article Content
Abstract
Inflammation, a widespread biological process linked to various diseases, poses a significant global health challenge. Recent research targeting the development of new anti-inflammatory drugs has prioritized plant-derived compounds due to their cost-effectiveness and minimal side effects compared to synthetic drugs. Flavonoids, polyphenolic compounds in plants, show potential for treating inflammation-related diseases. This study evaluates the anti-inflammatory activity of flavonoids from the Knema genus, a member of the Myristicaceae family. We focused on inhibiting two pro-inflammatory proteins, human and murine interleukin-1B (IL-1) and human interleukin-6 (IL-6). Molecular docking and ADMET prediction identified sulfuretin and (–)-catechin with high binding affinity to IL-6, whereas 4'-hydroxy-7-methoxyflavanone and 7,2'-dihydroxy-6,8-dimethyl-4',5'-methylenedioxyflavan stably bind IL-6. Molecular interaction analyses revealed that hydrogen and p–s bonds contribute to the interaction. Notably, these flavonoids exhibited affinities comparable to celecoxib. Our computational predictions support the suitability of these flavonoids as drug candidates, indicating their promise as natural anti-inflammatory agents capable of modulating pro-inflammatory signaling pathways.
Downloads
Metrics
Article Details
This work is licensed under a Creative Commons Attribution 4.0 International License.
Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution license 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
Funding data
-
Kementerian Sains, Teknologi dan Inovasi,Kementerian Pendidikan Malaysia
Grant numbers GPUF2022, 2022-0130-102-01
References
A. M Soliman, D. R. Barreda. Int. J. Mol. Sci. 24 (2023) 641 (https://doi.org/10.3390/ijms24010641)
M. A. Santos, F. N. Franco, C. A. Caldeira, G. R. de Araujo, A. Vieira, M. M. Chaves, Arch. Gerontol. Geriatr. 107 (2023) 104895 (https://doi.org/10.1016/j.archger.2022.104895)
R. Tyszkowski, R. Mehrzad, Inflam. Obes. (2023) 19 (https://doi.org/10.1016/B978-0-323-90960-0.00009-6)
C. Balchin, A. L. Tan, O. J. Wilson, J. McKenna, A. Stavropoulos-Kalinoglou, Rheumatol. Adv. Pract. 7 (2022) 1 (https://doi.org/10.1093/rap/rkac110)
C. Lu, Q. Liu, M. Deng, H. Liao, X. Yang, P. Ma, Sci. Total Environ. 869 (2023) 161760 (https://doi.org/10.1016/j.scitotenv.2023.161760)
L. Falkowski, J. Buddenkotte, A. Datsi, Semin. Cell Dev. Biol. (2023) (https://doi.org/10.1016/j.semcdb.2023.01.008)
M. Sun, L. Wang, X. Wang, L. Tong, J. Fang, Y. Wang, Y. Yang, B. Li, Food Funct. 14 (2023) 1003 (https://doi.org/10.1039/D2FO01832B)
A. Y. Arikawa, D. Kraft, M. Harris, D. Perez, M. Bednarzyk, J. M. Ross, J. Nutr. Health (2023) (https://doi.org/10.1177/02601060231151263)
T. Powolny, R. Scheifler, F. Raoul, M. C. Clémentine Fritsch, Environ. Pollut. 317 (2022) 120675 (https://doi.org/10.1016/j.envpol.2022.120675)
C. Russo, A. Maugeri, L. Musumeci, G. De Sarro, S. Cirmi, M. Navarra, Int. J. Mol. Sci. 24 (2023) 2899 (https://doi.org/10.3390/ijms24032899)
S. J. More, S. S. Tandulwadkar, A. R. Balap, S. Lohidasan, A. Sinnathambi, K. R. Mahadik, Future J. Pharm. Sci. 9 (2023) 1 (https://doi.org/10.1186/s43094-022-00450-4)
D. Minhas, A. Nidhaan, M. E. Husni, Rheum. Dis. Clin. North Am. 49 (2023) 179 (https://www.rheumatic.theclinics.com/article/S0889-857X(22)00075-8/pdf)
A. P. Das, S. M. Agarwal, Mol. Divers. (2023) 1 (https://doi.org/10.1007/s11030-022-10590-7)
D. K. Mahapatra, S. K. Bharti, Biologically Active Small Molecules, CRC Press, Boca Raton, FL, 2023, pp. 17–44 (https://www.routledge.com/Biologically-Active-Small-Molecules-Modern-Applications-and-Therapeutic/Mahapatra-Bharti/p/book/9781774910689)
I. A. Oreagba, K. A. Oshikoya, Med. Entrepren. (2023) 325 (https://doi.org/10.1007/978-981-19-6696-5_21)
S. E. Bianchi, L. A. Frank, I. A. Alves, M. R. Serafini, Drug Discovery from Natural Products: An Approach Using Recent Patents, CRC Press, Boca Raton, FL, 2022, pp. 1–
–14 (https://doi.org//10.1201/9781003231745-1)
S. S. Rabidas, C. Prakash, J. Tyagi, J. Suryavanshi, P. Kumar, J. Bhattacharya, D. Sharma, Brain Sci. 13 (2023) 102 (https://doi.org/10.3390/brainsci13010102)
X. Yang, Y. Liu, C. Zhong, J. Hu, S. Xu, P. Zhang, L. He, BMC Complement. Med. Ther. 23 (2023) 23 (https://doi.org/10.1186/s12906-023-03851-x)
T. Malik, R. Sharma, P. S. Panesar, R. Gehlot, O. Tokusoglu, S. B. Dhull, H. Vural, A. Singh, J. Food Proces. Preserv. (2021) e15848 (https://doi.org/10.1111/jfpp.15848)
A. Kadukkattil Ramanunny, S. Wadhwa, S. Kumar Singh, J. Nambukulangara Vijayan, Herbs, Spices and Their Roles in Nutraceuticals and Functional Foods, Academic Press, Cambridge, MA, 2023, pp. 279–307 (https://doi.org/10.1016/B978-0-323-90794-1.12001-0)
W. M. N. H. W. Salleh, F. Ahmad, Pharm. Sci. 23 (2017) 249 (https://doi.org/10.15171/PS.2017.37)
A. S. Salihu, W. M. N. H. W. Salleh, Vietnam J. Chem. 61 (2023) 397 (https://onlinelibrary.wiley.com/doi/full/10.1002/vjch.202200224)
N. M. O’Boyle, M. Banck, C. A. James, C. Morley, T. Vandermeersch, G. R. Hutchison, J. Cheminformatics 3 (2011) (https://doi.org/10.1186/1758-2946-3-33)
S. Dallakyan, A. J. Olson, Methods Mol. Biol. 1263 (2014) 243 (https://doi.org/10.1007/978-1-4939-2269-7_19)
N. Inandiklioglu, A. Tas, T. Agbektas, Z. Tuncbilek, K. Y. Raheem, G. Cinar, Y. Silig, J. Mol. Struct. 1273 (2023) 134346 (https://doi.org/10.1016/j.molstruc.2022.134346)
B. Dassault, Systèmes, Discovery Studio client, San Diego, CA, 2021 (https://discover.3ds.com/discovery-studio-visualizer-download)
T. D. Goddard, C. C. Huang, E. C. Meng, E. F. Pettersen, G. S. Couch, J. H. Morris, T. E. Ferrin, Prot. Sci. 27 (2017) 14 (https://doi.org/10.1002/pro.3235)
G. M. Morris, R. Huey, W. Lindstrom, M. F. Sanner, R. K. Belew, D. S. Goodsell, A. J. Olson, J. Comput. Chem. 30 (2009) 2785 (https://doi.org/10.1002/jcc.21256)
H. A. Salman, A. S. Yaakop, S. Aladaileh, M. Mustafa, M. Gharaibeh, U. M. Kahar, Heliyon 9 (2023) e12730 (https://doi.org/10.1016/j.heliyon.2022.e12730)
S. Şahin, N. N. Can, Polycycl. Arom. Comp. (2023) 1 (https://doi.org/10.1080/10406638.2022.2161585)
D. A. Omoboyowa, M. N. Iqbal, T. A. Balogun, D. S. Bodun, J. O. Fatoki, O. E. Oyeneyin, Comput. Toxicol. 23 (2022) 100235 (https://doi.org/10.1016/j.comtox.2022.100235)
D.S. Lee, G.-S. Jeong, B. Li, H. Park, Y.C. Kim, Int. Immunopharmacol. 10 (2010) 850 (http://dx.doi.org/10.1016/j.intimp.2010.04.019)
A.W. Cheng, X. Tan, J.Y. Sun, C.M. Gu, C. Liu, X. Guo, Plos One 14 (2019) e0217090 (https://doi.org/10.1371/journal.pone.0217090)
E. Gligoric, R. Igic, B. Teofilovic, N. Grujic-Letic, Int. J. Mol. Sci. 24 (2023) 11848 (https://doi.org/10.3390/ijms241411848)
N. D. Mahmood, N. L. M. Nasir, M. S. Rofiee, S. F. M. Tohid, S. M. Ching, L. K. Teh, M. Z. Salleh, Z. A. Zakaria, Pharm. Biol. 52 (2014) 1598 (https://doi.org/10.3109/13880209.2014.908397)
D. A. Omoboyowa, O. M. Omomule, T. A. Balogun, O. A. Saibu, D. S. Metibemu, Phytomed. Plus 1 (2021) 100145 (https://doi.org/10.1016/j.phyplu.2021.100145)
C. A. Lipinski, F. Lombardo, B. W. Dominy, P. J. Feeney, Adv. Drug Deliv. Rev. 23 (1997) 3 (https://doi.org/10.1016/S0169-409X(96)00423-1).