In Silico Study: Prediction of bioavailabity, toxicity, and activity clitoria ternatea as an antidandruff: Studi In Silico Prediksi Bioavailabilitas, Toksisitas, dan Aktivitas Senyawa Bunga Telang Sebagai Antiketombe

Nadya Maulana  Nur Fadila; Alviola Fauziyah Dewi; Laili Nurul  Hidayah; Nabila Septi  El Khumairoh; Putri Febriana; Safira Yulita  Fazadini

doi:10.53342/pharmasci.v10i1.481

Authors

Nadya Maulana Nur Fadila Universitas Muhammadiyah Lamongan
Alviola Fauziyah Dewi Universitas Muhammadiyah Lamongan
Laili Nurul Hidayah Universitas Muhammadiyah lamongan
Nabila Septi El Khumairoh Universitas Muhammadiyah Lamongan
Putri Febriana Universitas Muhammadiyah Lamongan
Safira Yulita Fazadini Universitas Muhammadiyah Lamongan

DOI:

https://doi.org/10.53342/pharmasci.v10i1.481

Keywords:

Antidandruff, , Clitoria ternate, , In silico, , Butterfly pea flower kombucha, , Toxicity,

Abstract

Dandruff is a disease caused by the fungus candida albicans. Dandruff, characterized by excessive scalp scaling, is grayish-white scattered on the hair, sometimes accompanied by itching. Dandruff affects about 50% of the world's population, with Indonesia ranking fourth in the prevalence of dandruff cases. Indonesia has a tropical climate that causes moisture, making it easier for the growth of Candida albicans fungus. One compound that can be utilized as an antifungal is telang flower. In this study, In silico method with molecular docking has been conducted. This study aims to explore the potential of bay flower kombucha as an anti-dandruff agent. The resulting compounds were further analyzed using in silico methods to predict bioavailability, toxicity, and antiketombe activity. The results of this study referring to the Journal of Functional Food the results of phytochemical screening of telang flowers by HPLC method showed that telang flowers contain active compounds such as gallic acid, kaempferol, delphinidin, epicatechin, myricetin, and quercetin which have high bioactivity potential. Bioavailability prediction revealed the result that delphinidin is the most favorable compound. Toxicity tests showed that most compounds had no significant toxic effects. Activity tests showed that some compounds had stronger binding to Candida albicans receptors compared to the drug ketoconazole. Overall, this study demonstrates the potential of bay flowers as a source of effective and safe anti-dandruff compounds.

Author Biographies

Nadya Maulana Nur Fadila, Universitas Muhammadiyah Lamongan

Mahasiswa
Alviola Fauziyah Dewi, Universitas Muhammadiyah Lamongan

Mahasiswa
Laili Nurul Hidayah, Universitas Muhammadiyah lamongan

Mahasiswa
Nabila Septi El Khumairoh, Universitas Muhammadiyah Lamongan

Mahasiswa
Putri Febriana, Universitas Muhammadiyah Lamongan

Mahasiswa
Safira Yulita Fazadini, Universitas Muhammadiyah Lamongan

Dosen

References

1. Utami NM, Anwarudin W. Formulasi Sediaan Shampo Ekstrak Daun Pandan Wangi (Pandanus Amaryllifolius Roxb.) Sebagai Anti Ketombe Dengan Basis Natrium Carboxymethyl Cellulose Bervariasi. Herbapharma?: Journal of Herb Farmacological, 3(1): 21–26. 2021;

2. G-Dayanandan N, Janet L, Kishore V, Santosh K, Michael N, Wangda Z. Propargyl-Linked Antifolates are Dual Inhibitors of Candida albicansand Candida glabrata. Department of Chemistry, University of Montana. 2014;

3. Pertiwi FD, Rezaldi F, Puspitasari R. Uji Aktivitas Antibakteri Ekstrak Etanol Bunga Telang (Clitoria ternatea L.) Terhadap Bakteri Staphylococcus epidermidis. BIOSAIN TROPIS (BIOSCIENCE-TROPIC), 7(2), 57-68. 2022;

4. Rezaldi F, Fadillah MF, Abdilah NA, Meliyawati M. Potensi kombucha bunga telang sebagai himbauan kepada wisatawan pantai carita dalam meningkatkan imunitas. SELAPARANG: Jurnal Pengabdian Masyarakat Berkemajuan, 6(2), 867-871. 2022;

5. Yanti NA, Ambardini S, Marlina WOL, Cahyanti KD. Aktivitas Antibakteri Kombucha Daun Sirsak (Annona muricata L.) Dengan Konsentrasi Gula Berbeda. Berkala Sainstek, 8(2), 35-40. 2020;

6. Rezaldi F, Sasmita H, Somantri UW, Kolo Y, Meliyawati M. Pengaruh Metode Bioteknologi Fermentasi Kombucha Bunga Telang (Clitoria Ternateaa L) Sebagai Antibakteri Gram Positif-Negatif Berdasarkan Konsentrasi Gula Tropicanaslim Yang Berbeda-Beda. Pharmaqueous: Jurnal Ilmiah Kefarmasian, 4(1), 80-91 https://doi.org/1036760/jp.v4i1373. 2022;

7. Rezaldi F, Rusmana R, Susiyanti S, Maharani M, Hayani RA, Firmansyah F, et al. Bioteknologi Kombucha Bunga Telang Sebagai Formulasi dan Sediaan Spray dalam Menghambat Pertumbuhan Fungi Fusarium solani Penyebab Penyakit Tanaman Komoditas Hortikultura. JURNAL BIOS LOGOS, 13(3), 254- 265. 2023;

8. Rezaldi F, Maruf A, Pertiwi FD, Fatonah NS, Ningtias RY, Fadillah MF, et al. Narrative Review: Kombucha’s Potential As A Raw Material For Halal Drugs And Cosmetics In Biotechnological Perspective. . International Journal Mathla’ul Anwar of Halal Issues, 1(2), 43-56. 2021;

9. Pisacha I, Wina S, Kaka W. AKTIVITAS ANTIBAKTERI EKSTRAK BUNGA TELANG (Clitoria ternatea L.) TERHADAP BAKTERI Staphylococcus aureus. Program Studi S1 Farmasi, Fakultas Kesehatan, Universitas Aisyah Pringsewu, Lampung, Indonesia. 2023;

10. Yurisna C V, Fitria SN, Dara R, Fauzia L, Nur A. Potensi Bunga Telang (Clitoria ternatea L.) sebagai Antibakteri pada Produk Pangan. Universitas Jendral Soedirman Vol 7 No 1. 2022;

11. Hardjono S. Prediksi Sifat Farmakokinetik, Toksisitas dan Aktivitas sebagai Calon Obat Antikanker melalui Pemodelan Molekul. 14(2), 246–255. 2017;

12. Labibah L, Rusdiana T. Review Artikel: Hubungan Jenis Kelamin terhadap Eksipien Farmasi dalam Mempengaruhi Bioavailabilitas Obat. Maj Farmaset. Majalah Farmasetika 7(3):176-88. 2022;

13. Krihariyani DH, Edy W, Evy D. Studi Insilico Aktivitas Antioksidan dan ADMET Brazilein Kayu Secang (Caesalpinia sappan L.) terhadap Escherichia Coli Extended Spectrum Beta- Lactamase (ESBL). Poltekkes Kemenkes Surabaya. 2019;

14. Fathurrohim M, Firman R, Endang S, Diyan Y, Fitri RM, Fariz F. Analisis Potensi Fermentasi Kombucha Bunga Telang (Clitoria ternatea L..) dengan Konsentrasi Gula Stevia sebagai Inhibitor Pertumbuhan Bakteri Patogen. Program Studi Pendidikan Biologi, Universitas Sali Al-Aitaam, Jl Aceng-Sali No 1, Kabupaten Bandung, 40287, Indonesia. 2022;

15. Maftucha N, Rosario T, Rika A, Petra C, Regina B. Potensi Senyawa Turunan Xanton dari Kulit Buah Manggis (Garcinia mangostana L.) Sebagai Inhibitor Protein Mycobacterium tuberculosis. Studi In Silico, Program Studi Farmasi, Fakultas Farmasi, Institut Sains dan Teknologi Nasional, Jakarta, Indonesia. 2022;

16. Abdullah SS, Putra PP, Antasionasti I, Rundengan G, Suoth EJ, Abdullah RPI, et al. ANALISIS SIFAT FISIKOKIMIA, FARMA???????IK DAN TOKSIKOLOGI PADA PERICARPIUM PALA (Myristica fragransa) SECARA ARTIFICIAL INTELLIGENCE. Program Studi Farmasi, Fakultas Matematika dan Ilmu Pengetahuan Alam Universitas Sam Ratulangi Vol 14 No 2. 2021;

17. Yarza, Husnin N, Mayarni, Rosi F. Isolasi dan Karakterisasi Bakteri Pada Perempuan Berhijab sebagai Antialergi dan Antibakteri. Penelitian Jakarta UHAMKA. 2020;

18. Pires DE V, Blundell TL, Ascher DB. pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. Journal of Medicinal Chemistry, 58(9), 4066–4072. 2015;

19. Petrescu A, Paunescu V, Ilia G. The antiviral activity and cytotoxicity of 15 natural phenolic compounds with previously demonstrated antifungal activity. Journal of Environmental Science and Health Part B 54(6), 498- 504. 2019;

20. Yang, Hongbin, Lixia S, Weihua L, Guixia L, Yun T. In Silico Prediction of Chemical Toxicity for Drug Design using Machine Learning Methods and Structural Alerts. Frontiers in Chemistry 6 (February): 1–12. 2018;

21. Nursanti O, Abdul A, Ginayanti H. Prediksi Toksisitas dan Farmakokinetika untuk mendapatkan Kandidat Obat Analgesik. Fakultas Farmasi Militer, Universitas Pertahanan, Indonesia; Volume 3 (1), 34-46. 2023;

22. Praceka MS, Ellen N, Yunita CD, Semesta, Refitha NP, Nazwa N, et al. Molecular Docking and Toxicity from Temulawak Rhizome (Curcuma xanthorrhiza Roxb.) against COX-2. Journal of Pharmaceutical Science and Technology Fakultas Farmasi, Universitas Padjadjaran, Indonesia. 2022;

23. Pramudiyawati A, Desi E, Nurfadilah N, Anjas W. Skrining Studi in Silico Potensi Farmakokinetika dan Toksisitas Senyawa 6,10,14-trimetil-2-pentadekanon dari Ekstrak Daun Ekaliptus, Program Studi Diploma Farmasi. Akademi Farmasi Persada Sukabumi, Indonesia Jurusan D3 Farmasi, Sekolah Tinggi Ilmu Kesehatan Bina Cipta Husada, Purwokerto, Indonesia. 2024;

24. Qutrinnada A, Hesi H, Ruswanto. Molecular Docking, Pharmacokinetics, and Toxicity Prediction (ADMET) of Chalcone (E)-1,3-di(naphtalene-1-yl)prop-2-en-1-on (K) as an Antidiabetic Candidate. Departement of Pharmacy, Sekolah Tinggi Ilmu Kesehatan Bakti Tunas Husada, Tasikmalaya , Indonesia. 2020;

25. Sari A, Hayati R. Formulasi Sediaan Shampo Antiketombe Ekstrak Jahe (Zingiber officinale Rosc). Indonesian Journal of Pharmacy and Natural Product 2019 Apr 8;2(1). 2019;

26. Siswandono, Didy Y L, Prayoga, Romdani AS, Erwin J, Prima A, et al. In-Silico Study of Novel Folate Analogues as Anticancer which Inhibits Dihydrofolate Reductase. Scientific Journal of PPI-UKM, Vol 3 No4 Faculty of Pharmacy, Universitas Airlangga, Surabaya. 2016;

27. Bahi R, Rina H, Nuraini H. Studi Biokemoinformatika Kandungan Kimia Daun Sambiloto (Andrographis paniculata (Burm.f.) Nees) sebagai Antihiperglikemia serta Prediksi Parameter Farmakokinetik dan Toksisitas. Fakultas Farmasi, Universitas Setia Budi Vol17 No 02. 2020;