In Silico Prediction of Aridanin as a Potential Anticancer and Antibacterial Agent

Chi Godloves Fru; Yunus Başar; Melvis Akwen Chongong; Semiha Yenigün; G. Aponglen Ayimele; İbrahim Demirtas

doi:10.18016/ksutarimdoga.vi.1623765

TR EN

Aridanin'in Potansiyel Bir Antikanser ve Antibakteriyel Ajan Olarak İn Siliko Tahmini

Öz

Tetrapleura tetraptera'dan izole edilen Aridanin, 3-O-[β-D-glucopyranosyl-(2’-acetamido)]-3β-olean-12-en-28-oik asit, özellikle dirençli kanserlere karşı antikanser ilacı olarak kullanım için iyi potansiyellere sahip olduğu bildirilmiştir. Aridanin/doksorubisin ve kanser kemoterapisinde yer alan 6 enzim ve antibakteriyel 3 enzimin bağlanma modlarını değerlendirmek için bir in siliko çalışması yürütülmüştür. Ayrıca, olası biyoaktiviteleri ve farmakokinetik özellikleri hakkında tahminler yapılmıştır. Aridanin/doksorubisin enzim etkileşimleri, antikanser aktivitesini açıklamak için moleküler yerleştirme ve moleküler dinamik simülasyonları kullanılarak belirlenmiştir. Molekülün biyoaktivite, farmakokinetik özellikleri ve biyoyararlanım puanlarının tahminleri PASS, SwissADME ve pKCSM kullanılarak hesaplanmıştır. Sonuçlar, standart ilacınkine benzer MolDock puanları ve nispeten daha yüksek bağlanma enerjileriyle önceki deneysel verileri doğrulamıştır. Buna göre, aridanin teorik olarak doksorubisinden daha iyi bir çalışılan enzim inhibitörüdür. En yüksek inhibisyon topoizomeraz II alfa, DNA metiltransferaz ve DD-peptidaz için sırasıyla -9,9, -9,2 ve -10,9 kcal/mol bağlanma enerjileri olarak kaydedildi. Bu, aridaninin antikanser özelliğinin daha çok DNA ile ilişkili proteinlere müdahale yoluyla olabileceğini düşündürmektedir. Ek olarak, ADMET/PASS aridaninin toksik olmadığını, 0,56'lık iyi bir biyoyararlanım puanına sahip olduğunu ve birkaç farklı biyoaktivite gösterebileceğini öngörmüştür. Sonuç olarak, aridanin klinik çalışmalar için dikkate alınması gereken dirençli kanserlere ve bakterilere karşı güçlü bir kemoterapötik ajandır.

Anahtar Kelimeler

In Silico Prediction of Aridanin as a Potential Anticancer and Antibacterial Agent

Abstract

Aridanin, 3-O-[β-D-glucopyranosyl-(2’-acetamido)]-3β-olean-12-en-28-oic acid, isolated from Tetrapleura tetraptera, is reported to have good potential for use as an anticancer drug, especially against resistant cancers. In an in-silico study, the binding modes of aridanin/doxorubicin and 6 enzymes involved in cancer chemotherapy, as well as 3 antibacterial enzymes, were investigated. Also, predictions on its possible bioactivities and pharmacokinetic properties were made. Aridanin/doxorubicin enzyme interactions were determined using molecular docking and molecular dynamics simulations to attempt an explanation for its anticancer activity. Predictions of bioactivity, pharmacokinetic properties, and bioavailability scores of the molecule were calculated using PASS, SwissADME, and pKCSM. The results corroborated previous experimental data, with MolDock scores comparable to those of the standard drug and relatively higher binding energies. Accordingly, aridanin theoretically is a better inhibitor of the studied enzymes than doxorubicin. The highest inhibition recorded binding energies of -9.9, -9.2, and -10.9 kcal/mol for topoisomerase II alpha, DNA methyltransferase, and DD-peptidase, respectively. This suggests that aridanin’s anticancer property may be more through interference with DNA-related proteins. In addition, ADMET/PASS anticipated that aridanin is not toxic, has a good bioavailability score of 0.56, and may display several different bioactivities. Consequently, aridanin is a potent chemotherapeutic agent against resistant cancers and bacteria that should be considered for clinical studies.

Keywords

Project Number

3240328525

Thanks

We acknowledge support from TÜBİTAK through grant no: 3240328525. We are also thankful to Pr. Dr. Shaheen F. and the ICCBS where the spectra were recorded.

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Details

Primary Language

English

Subjects

Plant Biochemistry , Pharmacology and Pharmaceutical Sciences (Other)

Journal Section

Research Article

Authors

Chi Godloves Fru ^*
0000-0002-1484-3995
Türkiye

Yunus Başar
0000-0002-7785-3242
Türkiye

Melvis Akwen Chongong
0009-0002-3641-040X
Cameroon

Semiha Yenigün
0000-0002-1979-5427
Türkiye

G. Aponglen Ayimele
0000-0002-1070-1236
Cameroon

İbrahim Demirtas
0000-0001-8946-647X
Türkiye

Early Pub Date

January 21, 2026

Publication Date

January 21, 2026

Submission Date

January 24, 2025

Acceptance Date

June 16, 2025

Published in Issue

Year 1970 Volume: 29 Number: 2

DOI

https://doi.org/10.18016/ksutarimdoga.vi.1623765

IZ

https://izlik.org/JA95BW98JH

Cite

RIS / Bibtex

APA

Godloves Fru, C., Başar, Y., Chongong, M. A., Yenigün, S., Ayimele, G. A., & Demirtas, İ. (2026). In Silico Prediction of Aridanin as a Potential Anticancer and Antibacterial Agent. Kahramanmaraş Sütçü İmam Üniversitesi Tarım Ve Doğa Dergisi, 29(2), 265-284. https://doi.org/10.18016/ksutarimdoga.vi.1623765