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All Journal Jurnal Biodjati
Poppy Rahmatika Primandiri
Biology Education and Pusat Unggulan Biodiversitas, Universitas Nusantara PGRI Kediri
Biochemistry, Genetics & Molecular Biology Earth & Planetary Sciences

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In Silico Evaluation of Drug-Likeness, ADMET Profile, and Toxicity of Antimalarial Compounds from the Bark of Alstonia scholaris Mohammad Zakki Aqimul Haq; M. Raffi Fahriza; Gilang Taufan Insani; M. Fauzan Putra Rahmatullah; Seagames Waluyo; Anggi Tias Pratama; Nurul Bahiyah Abd Wahid; Poppy Rahmatika Primandiri; Agus Muji Santoso
Jurnal Biodjati Vol 11 No 1 (2026): May
Publisher : UIN Sunan Gunung Djati Bandung

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15575/biodjati.v11i1.53359

Abstract

Malaria remains a major global health problem, particularly in tropical countries, highlighting the need for new antimalarial agents with favorable pharmacokinetic and safety profiles. This study aimed to evaluate the drug-likeness, ADMET properties, and toxicity of six bioactive compounds derived from Alstonia scholaris bark using an in silico approach.  Computational analyses were performed using SwissADME, pkCSM, AdmetSAR, and ProTox-3.0 to assess absorption, distribution, metabolism, excretion, and toxicity parameters, as well as Lipinski’s Rule of Five. The results showed that four compounds met all Lipinski criteria, while two exhibited logP values greater than 5, suggesting potential limitations in lipophilicity. Predicted VDss values suggested moderate and variable systemic distribution, and none of the compounds were predicted to interact with CYP2D6. Toxicity analysis indicated generally low toxicity, with α-Amyrin classified as non-toxic (LD₅₀ = 70,000 mg/kg; toxicity class VI). Among the compounds, Spirost-8-en-11-one demonstrated the most favorable pharmacokinetic profile, with high gastrointestinal absorption and the highest total clearance. In conclusion, the evaluated compounds exhibit promising pharmacokinetic and safety profiles as potential antimalarial candidates. These findings provide preliminary computational evidence supporting further in vitro and in vivo validation to confirm their efficacy and safety.
Co-Authors Agus Muji Santoso Anggi Tias Pratama Gilang Taufan Insani M. Fauzan Putra Rahmatullah M. Raffi Fahriza Mohammad Zakki Aqimul Haq Nurul Bahiyah Abd Wahid Seagames Waluyo