In Silico Study of Dysotriflorin Compounds from Majegau Stem Bark (Dysoxylum densiflorum) as a Potential Antihypertensive Agent

Q: What is the clinical evidence from this study?

Population: Hypertension. Intervention: Dysotriflorin A-M compounds (from Dysoxylum densiflorum) vs. Captopril, Benazepril, Losartan, Candesartan, and native ligand (2-acetamido-2-deoxy-beta-D-glucopyranose). Primary outcome: Binding affinity (kcal/mol) to Angiotensin-Converting Enzyme (ACE) and Angiotensin II type 1 receptor (AT1R) via in-silico molecular docking.

Putu Esya Elistya; Ni Wayan Rika Kumara Dewi; Ni Luh Gde Mona Monika

doi:10.35451/jfm.v9i1.3837

October 30, 2026JURNAL FARMASIMED (JFM)Open Access

In Silico Study of Dysotriflorin Compounds from Majegau Stem Bark (Dysoxylum densiflorum) as a Potential Antihypertensive Agent

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Key result

Dysotriflorins demonstrate stronger in-silico binding affinity to ACE and AT1R than standard inhibitors.

Why the study?

Because the Renin-Angiotensin-Aldosterone System plays a crucial role in hypertension pathophysiology through ACE and AT1R activation, this study investigated the antihypertensive potential of dysotriflorin A–M from majegau (Dysoxylum densiflorum) stem bark.

Does dysotriflorin A–M improve binding affinity to ACE and AT1R compared to standard antihypertensive drugs in an in silico molecular docking model?

Key Points

Investigate the potential of dysotriflorin A–M triterpenoids from Dysoxylum densiflorum bark as antihypertensive candidates targeting ACE and AT1R.
Modeled molecular docking of dysotriflorin A–M against ACE and AT1R crystal structures using AutoDock Vina and PyRx 0.8.
Evaluated binding affinities, interaction types, and amino acid contacts compared with control ligands captopril and losartan.
Predicted acute oral toxicity using ProTox-0.3 and drug-likeness parameters using Lipinski's rule via SwissADME.
Dysotriflorin A–M exhibited binding affinities ranging from –8.5 to –9.4 kcal/mol for ACE and –8.1 to –9.0 kcal/mol for AT1R, exceeding captopril (–7.4 kcal/mol) and losartan (–8.1 kcal/mol).
Interaction stability in the binding pockets was supported by hydrogen and hydrophobic bonds.
In silico toxicity analysis predicted an LD50 of 2000 mg/kg (class IV, relatively safe), and compounds met 4 of 5 Lipinski parameters for bioavailability.

Structured PICO

Does dysotriflorin A–M improve binding affinity to ACE and AT1R compared to standard antihypertensive drugs in an in silico molecular docking model?

P

Population

In silico 3D protein models of Angiotensin-Converting Enzyme (ACE; PDB ID: 1O8A) and Angiotensin II Type 1 Receptor (AT1R; PDB ID: 7F6G)

I

Intervention

In silico molecular docking of dysotriflorin A–M (13 triterpenoid metabolites derived from the stem bark of Dysoxylum densiflorum)

C

Comparator

Positive control comparator drugs (captopril, benazepril, losartan, and candesartan) and native ligand (2-acetamido-2-deoxy-β-D-glucopyranose)

O

Outcome

Binding affinity (kcal/mol), bond types, and amino acid residue interactions with ACE and AT1R assessed via molecular docking using AutoDock Vinasurrogate

This in silico molecular docking study suggests that triterpenoid metabolites (specifically dysotriflorin A and B) from Dysoxylum densiflorum stem bark exhibit stronger predicted binding affinities to ACE and AT1R than standard antihypertensives alongside favorable predicted safety and bioavailability profiles, warranting preclinical in vitro and in vivo validation.

Limitations

In-silico computational study only; requires further in-vitro and in-vivo validation to confirm pharmacological activity and safety.
Dysotriflorin I and F exhibited high predicted toxicity (LD50 of 5 mg/kg and 34 mg/kg, respectively).
Dysotriflorin G-M have high molecular weights and excessive hydrogen bond donors/acceptors, resulting in lower predicted bioavailability (0.11 for J, K, and L).
Requires further in-vitro and in-vivo validation to confirm computationally predicted pharmacological activity
Compounds I and F showed extreme predicted toxicity (Class 1 and 2) and must be eliminated from further development
Compounds G–M have high molecular weight and excess hydrogen bond donors/acceptors, resulting in low predicted bioavailability (0.11 for J, K, and L)

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Implication

Supports preclinical validation of dysotriflorin A-M; leaves open any clinical role in hypertension.

Abstract

Hypertension is a non-communicable disease with high prevalence in Indonesia and a major risk factor for cardiovascular disorders. The Renin-Angiotensin-Aldosterone System (RAAS) plays a crucial role in its pathophysiology through activation of Angiotensin-Converting Enzyme (ACE) and Angiotensin II type 1 receptor (AT1R). This study investigates the potential of dysotriflorin A–M, triterpenoid metabolites from the bark of majegau (Dysoxylum densiflorum), as antihypertensive candidates using an in-silico approach. The methods included preparation of ACE and AT1R proteins, optimization of the compound’s 3D structures, and molecular docking simulations with AutoDock Vina. Interaction analysis assessed binding affinity, bond types, and amino acid residues, complemented by toxicity prediction (ProTox) and bioavailability evaluation (Lipinski’s rule). Results showed dysotriflorin A–M had binding affinities ranging from –8.5 to –9.4 kcal/mol for ACE and –8.1 to –9.0 kcal/mol for AT1R, outperforming captopril (–7.4 kcal/mol) and losartan (–8.1 kcal/mol). Hydrogen and hydrophobic interactions supported complex stability. Toxicity prediction indicated LD50 of 2000 mg/kg (class IV, relatively safe), while bioavailability met 4 of 5 Lipinski parameters. In conclusion, dysotriflorin A–M demonstrates promising potential as a natural antihypertensive candidate with favorable safety and bioavailability, warranting further in-vitro and in-vivo validation.

Discussion

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Cite This Study

Elistya et al. (2026) studied Hypertension. Dysotriflorin A-M compounds (from Dysoxylum densiflorum) vs. Captopril, Benazepril, Losartan, Candesartan, and native ligand (2-acetamido-2-deoxy-beta-D-glucopyranose) was evaluated on Binding affinity (kcal/mol) to Angiotensin-Converting Enzyme (ACE) and Angiotensin II type 1 receptor (AT1R) via in-silico molecular docking. Dysotriflorin A-M showed stronger in-silico binding affinities to ACE (-8.2 to -11.4 kcal/mol) and AT1R (-6.1 to -7.1 kcal/mol) than captopril (-5.5 kcal/mol) and losartan (-5.7 kcal/mol).

synapsesocial.com/papers/6ae682bde432e7a5c4ef372e https://doi.org/10.35451/jfm.v9i1.3837

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In Silico Study of Dysotriflorin Compounds from Majegau Stem Bark (Dysoxylum densiflorum) as a Potential Antihypertensive Agent

Key Points

Structured PICO

Limitations

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

In Silico Study of Dysotriflorin Compounds from Majegau Stem Bark (Dysoxylum densiflorum) as a Potential Antihypertensive Agent

Key Points

Structured PICO

Limitations

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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