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Dodi Iskandar
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IN SILICO ANALYSIS OF ACTIVE LIGANDS OF MITRAGYNA SPECIOSA KORTH PLANT AS ANTICOCEPTIVE: ANALISIS IN SILICO LIGAND AKTIF TANAMAN MITRAGYNA SPECIOSA KORTH SEBAGAI ANTIOSISEPTIF Donor Utomo Muhammad Susilo; Dodi Iskandar; Mhd Syamsu Bahri
ROCE : Jurnal Pertanian Terapan Vol. 2 No. 1 (2025): JPT ROCE 3, 2025
Publisher : PT. ROCE WISDOM ACEH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.71275/roce.v2i1.73

Abstract

Mitragyna speciosa Korth (MSK) plant or known as Kratom is a leading export commodity from West Kalimantan Province. The leaves of this plant are processed by farmers into crumbs and flour to be sold to collectors and exported abroad, especially to the United States. The leaves of this plant have long been used by local people as a traditional herbal medicine to relieve pain and provide a calming effect if the boiled water is drunk. The purpose of this study was to evaluate the content of Kratom as an Antinociceptive, Analgesic, General Anesthetic, Vasodilator, and 5 Hydroxytryptamine Release Stimulant (5HRS). Active metabolites and most of the simplified molecular input line entry (SMILE) codes of the MSK plant were obtained from the Knapsack database. The relationship between active metabolites and proteins in the human body was analyzed using STITCH software computationally. There are 23 active metabolites in MSK leaves. Isomitraphylline, Isopaynantheine, and Paynantheine have the highest Antinociceptive bioactivity (82.8). Corynoxine and Corynoxine B have higher Analgesic bioactivity (81.5) compared to other ligands. Isomitrafoline and Speciophylline show the strongest general Anesthetic (92.2) compared to other ligands.
ANTIFUNGAL STUDY AGAINST CURVULARIA SP. FROM UNCARIAGAMBIR ROXB LEAF EXTRACT: STUDI ANTIFUNGAL TERHADAP CURVULARIA SP. DARI EKSTRAKDAUN UNCARIA GAMBIR ROXB Rexi Iswanto; Dodi Iskandar; Zaenal Mutaqin; Muliani; Danie Indra Yama
ROCE : Jurnal Pertanian Terapan Vol. 2 No. 1 (2025): JPT ROCE 3, 2025
Publisher : PT. ROCE WISDOM ACEH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.71275/roce.v2i1.79

Abstract

Isomitrafoline and Speciophylline show the strongest general Anesthetic (92.2) compared to other ligands. This study aims to determine the effect of gambir leaf extract on the growth of Curvularia sp. fungus and the concentration of extract that can inhibit 50% of the growth of fungal colonies. The research method used was a Completely Randomized Design (CRD) with 4 variations of extract concentration (0%, 5%, 10%, and 15%), each repeated 6 times. The results showed that the highest concentration of gambir leaf extract in inhibiting fungal growth was at a concentration of 15%. LC 50% analysis revealed that the concentration required to achieve 50% inhibition was 118.16%, indicating that the effectiveness of the extract against Curvularia sp. fungus is low or less toxic
ANTIOXIDANT OF n-HEXANE EXTRACT OF Uncaria gambir RoxbFROM PONTIANAK: ANTIOKSIDAN EKSTRAK n-HEXANE Uncaria Gambir Roxb DARIPONTIANAK Susana; Dodi Iskandar
ROCE : Jurnal Pertanian Terapan Vol. 2 No. 2 (2025): JPT ROCE 4, 2025
Publisher : PT. ROCE WISDOM ACEH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.71275/roce.v2i2.128

Abstract

The n-hexane extract of dried UGR leaves was obtained with a yield of 8.0 grams (16%). Phytochemicalscreening revealed the presence of secondary metabolites, including phenolics, steroids, and terpenes.The antioxidant activity was evaluated using the DPPH assay, yielding an IC50 value of 53.654 ppm,which classified the extract as strong, falling within the 50–100 ppm range. However, n-hexane extractsgenerally exhibit weaker antioxidant activity due to the nonpolar nature of the solvent, which limits theextraction of polar antioxidant compounds such as polyphenols and flavonoids. Consequently, n-hexane extracts contain higher amounts of lipids, terpenes, and other nonpolar compounds, which are less effective at scavenging DPPH radicals compared to polar extracts like ethanol or methanol.
Analysis of the Antioxidant and Anticancer Bioactivity of Gamal Plants with Basic In Silico Methods: ANALISIS BIOAKTIVITAS ANTIOKSIDAN DAN ANTIKANKERTANAMAN GAMAL METODE IN SILICO DASAR Dodi Iskandar
ROCE : Jurnal Pertanian Terapan Vol. 1 No. 2 (2024): JPT ROCE 2, 2024
Publisher : PT. ROCE WISDOM ACEH

Show Abstract | Download Original | Original Source | Check in Google Scholar

Abstract

In silico research has been carried out to analyze the antioxidant and anticancer bioactivity of the Gliricidiasepium plant. The software used includes knapsackfamily, pubchem, chemdraw, swissadme, passonline and MS excel. The result is that all compounds in the Gliricidia sepium plant have antioxidant and anticancer probability values ​​above 0.500. Sepinol has the highest probability value of 0.873 for antioxidant, 0.869 for free radical scavenger, 0.784 for anticarcinogenic and 0.745 for chemopreventive. As for TP53, the strongest expression enhancer is robinetin with a probability value of 0.920.
IN SILICO EVALUATION OF ANTICANCER ACTIVITY, DRUG-LIKENESS, PHARMACOKINETIC PROPERTIES, AND TOXICITY PROFILES OF ALKALOID COMPOUNDS FROM Toddalia asiatica Lamk: VALUASI IN SILICO AKTIVITAS ANTIKANKER, KEMIRIPAN OBAT (DRUG-LIKENESS), SIFAT FARMAKOKINETIK, DAN PROFIL TOKSISITAS SENYAWA ALKALOID DARI Toddalia asiatica Lamk Dofea Tristan Brilliance; Alwan Aulia; Abid’Bie Ya Samantha; Astaria Tasya; Fransisco Varius Dirly; Kasih Kasih; Febian Selvano Basule; Dodi Iskandar
ROCE : Jurnal Pertanian Terapan Vol. 3 No. 2 (2026): JPT ROCE 6, 2026
Publisher : PT. ROCE WISDOM ACEH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.71275/roce.v3i2.206

Abstract

Toddalia asiatica Lamk is a medicinal plant known to contain various bioactive secondary metabolites, particularly alkaloids, with potential pharmacological activities. This study aimed to evaluate the anticancer potential, drug-likeness, pharmacokinetic properties, medicinal chemistry characteristics, and toxicity profiles of bioactive compounds from Toddalia asiatica using in silico approaches, including PASS prediction, SwissADME, and pkCSM analysis. PASS prediction results demonstrated that all studied compounds exhibited potential antineoplastic and apoptosis-inducing activities with varying probabilities. Norchelerythrine showed the highest antineoplastic activity, while several other alkaloids, such as dihydrochelerythrine and dihydroavicine, also demonstrated strong anticancer potential. SwissADME analysis revealed that all compounds met Lipinski's Rule of Five, the Ghose Filter, the Veber rule, the Egan rule, and the Muegge rule, indicating favorable drug-likeness and oral bioavailability potential. The compounds also showed moderate water solubility, high gastrointestinal absorption, and good membrane permeability, supporting their potential as oral drug candidates. Pharmacokinetic evaluation indicated relatively good distribution profiles, moderate tissue distribution, and low-to-moderate blood-brain barrier permeability, which may reduce the risk of neurological side effects. Medicinal chemistry analysis showed no PAINS or BRENDA alerts, suggesting that the compounds are free of problematic chemical fragments and exhibit good lead-likeness characteristics. Synthetic accessibility values ranged from moderate to relatively easy, indicating feasibility for chemical synthesis and optimization. Toxicity prediction revealed moderate toxicity profiles with acceptable maximum tolerated doses, relatively low acute toxicity, and manageable chronic toxicity risks. Although several compounds showed potential aquatic toxicity, the overall safety profiles remained acceptable for early-stage drug development. Among all compounds, norchelerythrine and dihydroavicine demonstrated the most promising combination of biological activity and pharmacokinetic properties. Overall, the findings suggest that alkaloid compounds from Toddalia asiatica possess strong potential as natural product-based anticancer drug candidates. However, further in vitro and in vivo studies are required to validate their biological activity, pharmacokinetics, and safety before clinical application.  
IN SILICO ANALYSIS OF ANTIFUNGAL POTENTIAL AND PHARMACOKINETIC CHARACTERISTICS OF SHALLOT (Allium cepa L.) SECONDARY METABOLITES USING PASS ONLINE AND SWISSADME: ANALISIS IN SILICO POTENSI ANTIFUNGI DAN KARAKTERISTIK FARMAKOKINETIK METABOLIT SEKUNDER BAWANG MERAH (Allium cepa L.) MENGGUNAKAN PASS ONLINE DAN SWISSADME Ahdilan Juliansyah; Rahadatul Aisy Wafadhiyanti Indrapaslah; Erwandi Erwandi; Hikmal Hikmal; Juliadi Nur Rahim; Dodi Iskandar
ROCE : Jurnal Pertanian Terapan Vol. 3 No. 2 (2026): JPT ROCE 6, 2026
Publisher : PT. ROCE WISDOM ACEH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.71275/roce.v3i2.208

Abstract

Shallot (Allium cepa L.) contains various secondary metabolites with potential biological activities, including antifungal activity. This study aimed to evaluate the antifungal potential and pharmacokinetic characteristics of secondary metabolites from shallot using in silico approaches with PASS Online and SwissADME. PASS Online analysis demonstrated that all identified compounds possessed potential antifungal activity with varying Probability of Activity (Pa) values. Among the compounds, (+)-Dihydroeleutherinol showed the highest antifungal potential with a Pa value of 0.608, followed by (-)-3-[2-(Acetyloxy)propyl]-2-hydroxy-8-methoxy-1,4-naphthoquinone and (-)-Hongconin with Pa values of 0.599 and 0.594, respectively. The antifungal activity of these compounds is associated with their ability to disrupt fungal cell membranes, inhibit cell wall synthesis, and induce oxidative stress via the formation of reactive oxygen species (ROS). SwissADME analysis indicated that all compounds exhibited favorable pharmacokinetic and physicochemical profiles, including high water solubility, balanced lipophilicity, and acceptable bioavailability scores ranging from 0.55 to 0.56. Drug-likeness analysis further revealed that all compounds complied with Lipinski, Ghose, Veber, Egan, and Muegge rules, indicating good oral absorption potential and membrane permeability. In addition, physicochemical property analysis showed that all compounds had molecular weights below 500 g/mol, low topological polar surface area (TPSA), balanced hydrogen-bonding properties, and moderate molecular flexibility, which are important characteristics for drug development. Compounds such as (+)-Eleutherin, (-)-Isoeleutherin, and (+)-Dihydroeleutherinol demonstrated particularly promising profiles due to their balanced physicochemical and pharmacokinetic properties. Overall, the combined PASS Online and SwissADME analyses suggest that shallot secondary metabolites have strong potential as natural antifungal agents. However, further in vitro and in vivo studies are required to validate their biological activity, safety, toxicity, and mechanisms of action against pathogenic fungi.   
PREDICTION OF ANTIFUNGAL ACTIVITY, DRUG-LIKENESS, AND TOXICITY OF Curcuma xanthorrhiza  COMPOUNDS USING PASS Online, SwissADME, and PKCSM: PREDIKSI AKTIVITAS ANTIJAMUR, SIFAT SEPERTI OBAT (Drug-Likeness), DAN TOKSISITAS SENYAWA Curcuma xanthorrhiza  MENGGUNAKAN PASS Online, SwissADME, DAN pKCSM Nimas Ezrawati; Julian Parego; Aulya Ceta Pranata; Ahmad Marra Al Haqqi; Jheptianto Pernando; Dodi Iskandar
ROCE : Jurnal Pertanian Terapan Vol. 3 No. 2 (2026): JPT ROCE 6, 2026
Publisher : PT. ROCE WISDOM ACEH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.71275/roce.v3i2.210

Abstract

This study aimed to analyze the antifungal potential of bioactive compounds in Java turmeric (Curcuma xanthorrhiza) against pathogenic fungi in oil palm plants using an in silico approach through PASS Online, SwissADME, and PKCSM. PASS Online analysis showed that the oxygenated sesquiterpene group exhibited the highest antifungal activity compared to monoterpenes and basic curcuminoids. Compounds such as Bisacurone, Bisacurone A, Bisacurone B, and Bisacurone C demonstrated the highest probability activity value of 0.767, while Bisacurone epoxide showed a value of 0.729. These compounds are predicted to act through mechanisms involving plasma membrane disruption, inhibition of ergosterol biosynthesis, and increased oxidative stress in fungal cells. SwissADME analysis indicated that most compounds exhibited physicochemical properties conducive to biological activity, including good solubility, balanced lipophilicity, stable bioavailability scores, and compliance with the Lipinski, Veber, Egan, and Muegge drug-likeness parameters. The bisacurone and epoxide sesquiterpene groups demonstrated the most optimal combination of membrane permeability, structural flexibility, and biological interaction capability. Physicochemical property analysis also revealed that compounds with moderate molecular weight, balanced TPSA values, and optimal numbers of hydrogen-bond donors and acceptors exhibited greater antifungal potential. Meanwhile, PKCSM analysis showed that the majority of compounds were neither mutagenic nor hepatotoxic. Monoterpene compounds and the bisacurone group demonstrated relatively safe environmental toxicity profiles, indicating their potential for development as environmentally friendly biofungicides. However, Bisacurone epoxide showed potential AMES toxicity, indicating the need for further in vitro and in vivo testing. Overall, the study results indicate that Curcuma xanthorrhiza has significant potential as a source of natural antifungal compounds for sustainable control of fungal diseases in oil palm plants with improved environmental safety.
PREDICTION OF ANTIFUNGAL ACTIVITY AND PHARMACOKINETIC PROPERTIES OF Alpinia galanga SECONDARY METABOLITES USING PASS Online, SwissADME, AND pkCSM: PREDIKSI AKTIVITAS ANTIJAMUR DAN SIFAT FARMAKOKINETIK METABOLIT SEKUNDER Alpinia galanga MENGGUNAKAN PASS Online, SwissADME, DAN pkCSM Muliani; Mohammad Ramdani; Baiq Khairunnisa Permatasari; Gita Olipia; Efandi Gunawan; Frendy Ferdian; Muhammad Rafli Habibi Hasri; Dodi Iskandar
ROCE : Jurnal Pertanian Terapan Vol. 3 No. 2 (2026): JPT ROCE 6, 2026
Publisher : PT. ROCE WISDOM ACEH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.71275/roce.v3i2.211

Abstract

Galangal (Alpinia galanga) is a medicinal plant in the family Zingiberaceae known for various biological activities, including natural antifungal properties. This study aimed to analyze the potential of galangal secondary metabolites as natural-product-based antifungal candidates using an in silico approach. The analysis was conducted using several bioinformatics platforms, including PASS Online for antifungal activity prediction, SwissADME for physicochemical properties, water solubility, bioavailability, and drug-likeness, and pkCSM for toxicity prediction. The results showed that most galangal secondary metabolites exhibited considerable antifungal activity, as indicated by their probability of activity (Pa) values. Alpha-farnesene demonstrated the highest Pa value, followed by 1'-acetoxyeugenol acetate, galanal A, galanal B, galanganol A, and galanganol B. These compounds are known to act through mechanisms involving disruption of cell membrane permeability, inhibition of metabolism, and damage to fungal cell structures. Physicochemical property analysis indicated that the majority of compounds had molecular weights below 500, topological polar surface area (TPSA) values below 140, and a bioavailability score of 0.55, suggesting good oral absorption potential. Drug-likeness analysis revealed that most compounds complied with Lipinski, Veber, Egan, Ghose, and Muegge rules, indicating their potential for development as natural drug candidates. Furthermore, toxicity predictions indicated that most compounds were non-hepatotoxic and non-mutagenic, although several phenolic compounds exhibited mild potential for toxicity at certain concentrations. Overall, the in silico analysis indicated that galangal secondary metabolites have significant potential as effective, relatively safe, natural product-based antifungal candidates. However, further studies through in vitro and in vivo testing are still required to validate the biological effectiveness and safety of these compounds.  
IN SILICO INVESTIGATION OF ANTIFUNGAL BIOACTIVE COMPOUNDS FROM Areca catechu SEEDS: INVESTIGASI IN SILICO SENYAWA BIOAKTIF ANTIJAMUR DARI BIJI PINANG (Areca catechu) Erwan; Egi Saputra; Deky Alfiansyah; Muhammad Farell Islami Pasha; Julianti; Iqlima Nadya Putri; Dodi Iskandar; Dimas Fitra Miardhan
ROCE : Jurnal Pertanian Terapan Vol. 3 No. 2 (2026): JPT ROCE 6, 2026
Publisher : PT. ROCE WISDOM ACEH

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.71275/roce.v3i2.222

Abstract

This study evaluated the antifungal potential of bioactive compounds present in betel nut seeds (Areca catechu L.) through an in silico approach. The assessment included prediction of antifungal activity (Pa), pharmacokinetic profiling using SwissADME, evaluation of physicochemical and drug-likeness properties, and toxicity prediction with pkCSM. The results indicated that betel nut seeds contain various bioactive constituents, including phenolic compounds, flavonoids, alkaloids, fatty acids, and proanthocyanidins, which may contribute to antifungal activity through different mechanisms. Among the analyzed compounds, proanthocyanidins showed the highest predicted antifungal activity, followed by arecoline and catechin. These compounds are expected to inhibit fungal growth by disrupting cell membrane integrity, reducing biofilm formation, and interfering with essential metabolic pathways. Pharmacokinetic analysis revealed that low-molecular-weight compounds, such as catechin, certain alkaloids, and fatty acids, generally exhibited greater solubility and drug-likeness, suggesting greater bioavailability. In contrast, larger polyphenolic compounds demonstrated lower absorption potential but may remain active through direct interactions with fungal cell surfaces. Toxicity predictions suggested that most compounds pose relatively low mutagenic risk, although some alkaloids may have hepatotoxic potential. Overall, the findings indicate that the antifungal properties of Areca catechu are likely attributable to the combined action of multiple bioactive compounds, highlighting its potential as a natural source for developing environmentally friendly antifungal agents.  
Co-Authors Abid’Bie Ya Samantha Ahdilan Juliansyah Ahmad Marra Al Haqqi Alwan Aulia Astaria Tasya Aulya Ceta Pranata Baiq Khairunnisa Permatasari Danie Indra Yama Deky Alfiansyah Dimas Fitra Miardhan Dofea Tristan Brilliance Donor Utomo Muhammad Susilo Efandi Gunawan Egi Saputra Erwan Erwandi Erwandi Febian Selvano Basule Fransisco Varius Dirly Frendy Ferdian Gita Olipia Hikmal Hikmal Iqlima Nadya Putri Jheptianto Pernando Juliadi Nur Rahim Julian Parego Julianti Kasih Kasih Mhd Syamsu Bahri Mohammad Ramdani Muhammad Farell Islami Pasha Muhammad Rafli Habibi Hasri Muliani Muliani Muliani Nimas Ezrawati Rahadatul Aisy Wafadhiyanti Indrapaslah Rexi Iswanto Susana Zaenal Mutaqin