Sains Malaysiana 55(7)(2026): 1148-1160

http://doi.org/10.17576/jsm-2026-5507-04

 

In vitro and in silico Investigation of Bioactive Compounds from Arcangelisia flava (L.)
Merr. as Potential Antibacterial Agents

(Kajian in vitro dan in silico terhadap Sebatian Bioaktif daripada Arcangelisia flava (L.)
Merr. sebagai Agen Antibakteria yang Berpotensi)

 

NENI FRIMAYANTI¹, IHSAN IKHTIARUDIN¹, JASRIL², LUKMAN LA BASY³ & RUDI HENDRA^2,4,*

 

¹Sekolah Tinggi Ilmu Farmasi Riau, Jalan Kamboja, Simpang Baru, Pekanbaru, 28293 Indonesia

²Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Riau, Pekanbaru, 28293 Indonesia

³Department of Pharmacy, STIKES Maluku Husada, Maluku, 97566 Indonesia

⁴Centre of Biological Innovation for Regenerative and Natural Applications, Universitas Riau, Pekanbaru, 28293 Indonesia

 

Diserahkan: 6 Februari 2026/Diterima: 11 Julai 2026

 

Abstract

The growing threat of antibiotic resistance has prompted the hunt for new antibacterial medicines derived from natural sources. This work examined four compounds isolated from Arcangelisia flava (L.) Merr. roots: palmatine (1), fibraurin (2), β-sitosterol (3), and daucosterol (4). Both in vitro and in silico methods were used to assess their antibacterial properties. The antibacterial activity was assessed against Staphylococcus aureus, Bacillus subtilis, Vibrio alginolyticus, and Salmonella typhimurium using the broth microdilution method, which determined the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC). Palmatine (1) and fibraurin (2) had modest action against Gram-positive bacteria, with MIC values of 37.5 µg/mL. However, β-sitosterol (3) and daucosterol (4) showed lesser inhibition. Docking against bacterial protein targets (PDB IDs: 2ZDQ and 1HNJ) found palmatine (1) had the highest binding affinity (−7.7980 and −7.5464 kcal/mol, respectively), generating numerous hydrogen bonds and hydrophobic interactions. Pharmacophore analysis identified critical structural features - aromatic rings and hydrogen bond donors/acceptors - that are linked to the observed antibacterial activities. Palmatine (1) and fibraurin (2) met drug-likeness criteria, but β-sitosterol (3) and daucosterol (4) had limited absorption and potential for toxicity. Overall, (1) and fibraurin (2) are intriguing lead candidates for antibacterial drug development, requiring additional in vivo testing and structural tweaking to improve efficacy.

Keywords: ADMET analysis; antibacterial activity; Arcangelisia flava; molecular docking; pharmacophore modeling

 

Abstrak

Ancaman peningkatan rintangan antibiotik telah mendorong usaha mencari agen antibakteria baharu yang berasaskan sumber semula jadi. Penyelidikan ini mengkaji empat sebatian yang diasingkan daripada akar Arcangelisia flava (L.) Merr., iaitu palmatin (1), fibraurin (2), β-sitosterol (3) dan daucosterol (4). Kaedah in vitro dan in silico digunakan untuk menilai sifat antibakteria sebatian tersebut. Aktiviti antibakteria diuji terhadap Staphylococcus aureus, Bacillus subtilis, Vibrio alginolyticus dan Salmonella typhimurium menggunakan kaedah pencairan cecair skala kecil bagi menentukan kepekatan perencatan minimum (MIC) dan kepekatan minimum bakterisid (MBC). Palmatin (1) dan fibraurin (2) menunjukkan aktiviti sederhana terhadap bakteria Gram-positif dengan nilai MIC sebanyak 37.5 µg/mL, manakala β-sitosterol (3) dan daucosterol (4) memperlihatkan perencatan yang lebih rendah. Kajian pengikatan secara pendokan terhadap sasaran protein bakteria (PDB ID: 2ZDQ dan 1HNJ) menunjukkan bahawa palmatin (1) memiliki pertalian pengikatan tertinggi (masing-masing −7.7980 dan −7.5464 kcal/mol) disertai pembentukan ikatan hidrogen dan interaksi hidrofobik yang signifikan. Analisis farmakofor mengenal pasti ciri struktur kritikal - gelang aromatik serta penderma/penerima ikatan hidrogen - yang berkaitan dengan aktiviti antibakteria yang diperhatikan. Palmatin (1) dan fibraurin (2) turut memenuhi kriteria seakan ubat, manakala β-sitosterol (3) dan daucosterol (4) menunjukkan penyerapan yang terhad serta potensi ketoksikan. Secara keseluruhan, palmatin (1) dan fibraurin (2) merupakan calon awal yang menarik untuk pembangunan ubat antibakteria, namun memerlukan ujian in vivo tambahan dan pengubahsuaian struktur bagi meningkatkan keberkesanan.

Kata kunci: Aktiviti antibakteria; analisis ADMET; Arcangelisia flava; pemodelan farmakofor; pengikatan molekul

 

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*Pengarang untuk surat-menyurat; email: rudi.hendra@lecturer.unri.ac.id