Research Article | Volume: 15, Issue: 7, July, 2025

Molecular modeling approaches in formulations of sunscreen nanoemulsion with active ingredients asiaticoside from Centella asiatica (L) urban fraction

Rini Dwiastuti,  Valentina Putri Embun Kinanti,  Immanuela Putri Maharani Estyaningrum,  Agustina Setiawati,  Rifki Febriansah,  Sri Hartati Yuliani,  Stephanus Satria Wira Waskitha,  Lutfi Chabib   

Rini Dwiastuti1, Valentina Putri Embun Kinanti1, Immanuela Putri Maharani Estyaningrum1, Agustina Setiawati1, Rifki Febriansah2, Sri Hartati Yuliani1, Stephanus Satria Wira Waskitha1, Lutfi Chabib3

1Faculty of Pharmacy, Sanata Dharma University, Sleman, Indonesia.

2Faculty of Medicine and Health Sciences, University of Muhammadiyah Yogyakarta, Bantul, Indonesia.

3Faculty of Mathematics and Natural Sciences, Universitas Islam Indonesia, Sleman, Indonesia.

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Published:  Jun 05, 2025

DOI: 10.7324/JAPS.2025.230722
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Abstract

In silico molecular modeling can be used to incorporate active pharmaceutical ingredients in drug delivery systems. This study used asiaticoside as the active pharmaceutical ingredient in a nanoemulsion with olive oil as a penetration enhancer. Asiaticosides have potential as sunscreen agents. This study aimed to determine the correlation between computational and experimental research on nanoemulsion formation. Computational or in silico modeling was performed using molecular dynamics (MD) simulations followed by short-range van der Waals and Coulomb energy calculations to understand the dynamic energy changes in the nanoemulsion assembly and the morphology formed. The empirical experiment was conducted by formulating the nanoemulsion as suggested by in silico modeling, followed by the determination of its particle size and shape. The experimental results indicated that the nanoemulsion particles formed a monodisperse system, with particle sizes in the nanometer range. The particles appeared spherical with smooth surfaces and exhibited no aggregation or separation in the nanoemulsion system. These results were also well correlated with the in silico modeling studies, showing that the nanoemulsion formed during the initial production run of 250-ns MD simulations and maintained stability throughout the simulations.


Keyword:     Asiaticoside formulation molecular modeling nanoemulsion MD simulations

Citation:

Dwiastuti R, Kinanti VPE, Estyaningrum IPM, Setiawati A, Febriansah R, Yuliani SH, Waskitha SSW, Chabib L. Molecular modeling approaches in formulations of sunscreen nanoemulsion with active ingredients asiaticoside from Centella asiatica (L) urban fraction. J Appl Pharm Sci. 2025;15(07):235–241. http://doi.org/10.7324/JAPS.2025.230722

Copyright: © The Author(s). This is an open-access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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Reference

1. Puglia C, Damiani E, Offerta A, Rizza L, Tirendi GG, Tarico MS, et al. Evaluation of nanostructured lipid carriers (NLC) and nanoemulsions as carriers for UV-filters: characterization, in vitro penetration and photostability studies. Eur J Pharm Sci [Internet]. 2014;51(1):211-7. Available from: https://doi.org/10.1016/j.ejps.2013.09.023

2. Salsabila S, Rahmiyani I, Sri Zustika DS. Nilai Sun Protection Factor (SPF) pada Sediaan Lotion Ekstrak Etanol Daun Jambu Air (Syzygium aqueum). Majalah Farmasetika. 2021;6(Suppl 1):123-32. https://doi.org/10.24198/mfarmasetika.v6i0.36664

3. Zainuddin S. Saifullah TN. Pamudji G. Pegagan dan minyak zaitun. Formulasi Krim Kombinasi Herbapegagan (Centella asiatica L.) dan Minyak Zaitun sebagai Tabir Surya secara In Vitro. 2019;2(1):27-38.

4. Fernenda L, Ramadhani AP, Syukri Y. Aktivitas pegagan (Centella asiatica) pada dermatologi. J Sains Farm Klin. 2023;9(3):237. https://doi.org/10.25077/jsfk.9.3.237-244.2022

5. Huang J, Gong Y, Liu K, Chen J, Zhou X. Anti-photoaging properties of asiaticoside in ultraviolet A-irradiated human dermal fibroblasts by activating the PI3K-AKT pathway and inhibiting the NF-κB pathway. Explor Res Hypothesis Med. 2023;8(4):319-37. https://doi.org/10.14218/ERHM.2023.00037

6. Zhang CZ, Niu J, Chong YS, Huang YF, Chu Y, Xie SY, et al. Porous microspheres as promising vehicles for the topical delivery of poorly soluble asiaticoside accelerate wound healing and inhibit scar formation in vitro & in vivo. Eur J Pharm Biopharm [Internet]. 2016;109:1-13. Available from: https://doi.org/10.1016/j.ejpb.2016.09.005

7. Rigano L, Lionetti N. Nanobiomaterials in galenic formulations and cosmetics. Amsterdam, The Netherlands: Elsevier Inc.; 2016. 121-48 pp. https://doi.org/10.1016/B978-0-323-42868-2.00006-1

8. Redhita LA, Beandrade MU, Putri IK, Anindita R. Formulasi Dan Evaluasi Nanoemulsi Ekstrak Daun Kemangi (Ocimum basilicum L.) Dengan Variasi Konsentrasi Tween 80. J Mitra Kesehat. 2022;4(2):80-91. https://doi.org/10.47522/jmk.v4i2.134

9. Çinar K. A review on nanoemulsions: preparation methods and stability. Trak Univ J Eng Sci [Internet]. 2017;18(1):73-83. Available from: http://dergipark.gov.tr/tujes

10. Nurfauziah R, Rusdiana T. Review: Formulasi Nanoemulsi Untuk Meningkatkan Kelarutan Obat Lipofilik. Farmaka Suplemen. 2018;16(1):352-60.

11. Muthaiyah B, Ramadoss SK, Gouri YS, Bandyopadhyay B. Proteomic alterations in human dermal fibroblasts under photo-induced pollution caused by excessive solar irradiations such as Infra-Red, Blue Light, UVA and UVB. J Cosmet Dermatological Sci Appl. 2023;13(01):16-32. https://doi.org/10.4236/jcdsa.2023.131002

12. Jiang H, Zhou X, Chen L. Asiaticoside delays senescence and attenuate generation of ROS in UV exposure cells through regulates TGF β1/Smad pathway. Exp Ther Med. 2022;24(5):1-13. https://doi.org/10.3892/etm.2022.11603

13. Dwiastuti R, Radifar M, Putri DCA, Riswanto FDO, Hariono M. In silico modeling and empirical study of 4-n-Butylresorcinol nanoliposome formulation. J Biomol Struct Dyn [Internet]. 2022;40(21):10603-13. https://doi.org/10.1080/07391102.2021.1946430

14. Dwiastuti R, Radifar M, Marchaban, Noegrohati S, Istyastono EP. Molecular dynamics simulations and empirical observations on soy lecithin liposome preparation. Indones J Chem. 2016;16(2):222-8. https://doi.org/10.22146/ijc.21167

15. Setiawati A, Maharani BA, Sari PAP, Wyantara KA, Saputra BW, Febriansyah R, et al. Deciphering the molecular pathway of an asiaticoside-rich fraction of Centella asiatica as an anti-melanogenesis agent. J HerbMed Pharmacol. 2024;13(2):269-79. https://doi.org/10.34172/jhp.2024.49332

16. Yuliani SH, Hartini M, Pudyastuti B, Istyastono EP. Comparison of physical stability properties of pomegranate seed oil nanoemulsion dosage forms with long-chain triglyceride and medium-chain triglyceride as the oil phase. Tradit Med J. 2016;21(2):93-8.

17. Chrismaurin F, Dwiastuti R, Chabib L, Yuliani H. The effect of olive oil, tween 60 and span 20 on physical characteristics of Quercetin nanoemulgel. Int J Appl Pharm. 2023;15(1):212-7. https://doi.org/10.22159/ijap.2023v15i1.46423

18. Hanifah M, Jufri M. Formulation and stability testing of nanoemulsion lotion containing Centella asiatica extract. J Young Pharm. 2018;10(4):404-8. https://doi.org/10.5530/jyp.2018.10.89

19. Kristiani M, Ramayani SL, Yunita K, Saputri M. Formulasi dan Uji Aktivitas Nanoemulsi Minyak Atsiri Daun Kemangi ( Ocimum basilicum L .) Terhadap Salmonella typhii nanoemulsion formulation and activity test of essential oil basil leaves ( Ocimum basilicum L .) against Salmonella typhii thypoid fever. J Farm Indones. 2019;16(1):14-23. https://doi.org/10.31001/jfi.v16i1.449

20. Parchekani J, Allahverdi A, Taghdir M, Naderi-Manesh H. Design and simulation of the liposomal model by using a coarse-grained molecular dynamics approach towards drug delivery goals. Sci Rep [Internet]. 2022;12(1):1-15. https://doi.org/10.1038/s41598-022-06380-8

21. Bruininks BMH, Wassenaar TA, Vattulainen I. Unbreaking assemblies in molecular simulations with periodic boundaries. J Chem Inf Model. 2023;63(11):3448-52. https://doi.org/10.1021/acs.jcim.2c01574

22. Koshiyama K, Wada S. Collapse of a lipid-coated nanobubble and subsequent liposome formation. Sci Rep. 2016;6:1-8. https://doi.org/10.1038/srep28164

23. Messias A, Santos DES, Pontes FJS, Lima FS, Soares TA. Out of sight, out of mind: the effect of the equilibration protocol on the structural ensembles of charged glycolipid bilayers. Molecules. 2020;25(21):1-16. https://doi.org/10.3390/molecules25215120

24. Prakash V, Jaiswal N, Srivastava M. A review on medicinal properties of Centella asiatica. Asian J Pharm Clin Res. 2017;10(10):69-74. https://doi.org/10.22159/ajpcr.2017.v10i10.20760

25. Arribas-López E, Zand N, Ojo O, Snowden MJ, Kochhar T. A systematic review of the effect of Centella asiatica on wound healing. Int J Environ Res Public Health. 2022;19(6):3266. https://doi.org/10.3390/ijerph19063266

26. Zulkarnaen, Alifia PF, Oktavia EP, Penetapan Kadar Asiatikosida Ekstrak Etanol 70% Pegagan (Centella asiatica) menggunakan Metode LC-MS. Majalah Kesehatan. 2016;2(2):99-107.

27. Chowdhury S, Yusof F, Faruck MO, Sulaiman N. Process optimization of silver nanoparticle synthesis using response surface methodology. Procedia Eng. 2016;148:992-9. https://doi.org/10.1016/j.proeng.2016.06.552

28. Bandopadhyay S, Mandal S, Ghorai M, Jha NK, Kumar M, Ghosh, RA, et al. Therapeutic properties and pharmacological activities of asiaticoside and madecassoside: a review. J Cell Mol Med. 2023;27(5):593-608. https://doi.org/10.1111/jcmm.17635

29. Arianto A, Cindy C. Preparation and evaluation of sunflower oil nanoemulsion as a sunscreen. Open Access Maced J Med Sci. 2019;7(22):3757-61. https://doi.org/10.3889/oamjms.2019.497

30. Dhamoon RK, Popli H, Aggarwal G, Gupta M. Particle size characterization-techniques, factors and quality-by-design approach. Int J Drug Deliv. 2018;10(1):1-11.

31. Husnawiyah N, Wibisono N, Widyaningrum I. Pengaruh Jenis Lipid Padat Terhadap Sifat Fisika Dan Kimia Pada Sistem Penghantar Obat Nanostructired Lipid Carriers (Nlc). HYPERLINK .J Bio Komplementer Med. 2023;10(2):1-7. https://jim.unisma.ac.id/index.php/jbm/index

32. Kurniasari D, Atun S. Pembuatan Dan Karakterisasi Nanopartikel Ekstrak Etanol Temu Kunci (Boesenbergia pandurata) Pada Berbagai Variasi Komposisi Kitosan. J Sains Dasar. 2017;6(1):31-5. https://doi.org/10.21831/jsd.v6i1.13610

33. Maha HL, Sinaga KR, Masfria. Formulation and evaluation of miconazole nitrate nanoemulsion and cream. Asian J Pharm Clin Res. 2018;11(3):319-21. https://doi.org/10.22159/ajpcr.2018.v11i3.22056

34. Santos Caetano JP, Abarca AP, Guerato M, Guerra L, Schalka S, Perez Simão DC, et al. SPF and UVA-PF sunscreen evaluation: are there good correlations among results obtained in vivo, in vitro and in a theoretical sunscreen simulator? a real-life exercise. Int J Cosmet Sci. 2016;38(6):576-80. https://doi.org/10.1111/ics.12322

35. Faria-Silva AC, Costa AM, Ascenso A, Ribeiro HM, Marto J, Gonçalves LM, et al. Nanoemulsions for cosmetic products. Nanocosmetics Fundam Appl Toxic. 2020;(1):59-77. https://doi.org/10.1016/B978-0-12-822286-7.00004-8

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