Aug 2026· Journal of Tropical Life Science· 0 citations
TL;DR
This computational study highlights the potential of flavonoid compounds from D. esculentum as promising natural candidates for anti-acne applications and supports the use of molecular docking and pharmacokinetic prediction as effective preliminary approaches for exploring drug potential.
Abstract
Acne vulgaris is a common skin disorder influenced by multiple biological factors, including hormonal regulation, microbial activity, and inflammatory processes. The overactivation of androgen-regulated pathways contributes to excessive sebum production, which plays a central role in acne development. Although synthetic anti-acne drugs are widely used, their prolonged application may cause adverse effects, prompting growing interest in natural compounds as alternative therapeutic candidates. Diplazium esculentum, a medicinal fern traditionally used in Indonesia, has been reported to possess antibacterial activity; however, its molecular potential as an anti-acne agent remains insufficiently explored. This study aims to computationally investigate flavonoid compounds derived from Diplazium esculentum as potential anti-acne agents by evaluating their molecular interactions and pharmacokinetic properties. The research focuses on a molecular docking approach combined with pharmacokinetic and toxicity prediction to provide preliminary insights at the molecular level. Flavonoid compounds identified from liquid chromatography–mass spectrometry profiling, including apigenin, genistein, daidzein, and naringenin, were selected as ligands for computational analysis. Molecular docking simulations were performed to predict the interaction between these compounds and the androgen receptor, a key molecular target associated with hormone-regulated sebum production. In addition, pharmacokinetic and toxicity properties were evaluated using in silico absorption, distribution, metabolism, excretion, and toxicity prediction tools to assess drug-likeness and safety profiles. The results demonstrated that all evaluated flavonoids exhibited favorable binding interactions within the ligand-binding domain of the androgen receptor, with interaction patterns comparable to those of a reference compound. Pharmacokinetic predictions indicated acceptable absorption characteristics and low toxicity risk for the selected flavonoids. In conclusion, this computational study highlights the potential of flavonoid compounds from D. esculentum as promising natural candidates for anti-acne applications. The findings support the use of molecular docking and pharmacokinetic prediction as effective preliminary approaches for exploring drug potential and provide a scientific basis for further experimental validation.
Conventional anti-inflammatory drugs may cause serious adverse effects, creating a need for safer plant-derived therapeutic candidates. Although Moringa oleifera has recognized biological potential, computational evidence regarding the anti-inflammatory activity of its phytoconstituents against prostaglandin D₂ 11-ketoreductase (AKR1C3; PDB ID: 1S2A) remains limited. This in silico study evaluated 12 bioactive compounds from an ethanolic extract of M. oleifera as potential inhibitors of this molecular target. Pharmacokinetic properties and oral bioavailability were predicted using SwissADME according to Lipinski’s rule of five. Molecular docking was subsequently performed using Molecular Operating Environment 2019 to evaluate ligand–receptor binding affinities based on Gibbs free energy (ΔG) and root-mean-square deviation (RMSD). The physicochemical assessment showed that 11 compounds had favorable predicted membrane permeability and systemic absorption, whereas rutin violated Lipinski’s criteria. Docking analysis identified quercetin, apigetrin, chlorogenic acid, ellagic acid, and naringenin as the most promising candidates. These compounds exhibited the lowest ΔG values and stable binding conformations, with RMSD values below 2.0 Å. The findings indicate that these five phytoconstituents have favorable predicted interactions with AKR1C3 and may possess potential anti-inflammatory activity associated with PGD₂ metabolism. Accordingly, they represent promising lead compounds for developing selective plant-derived anti-inflammatory agents. This study provides a computational foundation for future molecular dynamics simulations and clinical validation.
Putri Sabilla, T. Sari· Journal multidisciplinary sc...· 0 citations
Simple Summary Leishmaniasis is considered a neglected tropical disease due to limited treatment options, increasing resistance to prioritized compounds, and high toxicity associated with treatment, necessitating the exploration of new potential treatment approaches with improved safety profiles. In this research, computational tools were used to evaluate the efficacy of certain natural bioactive compounds on Ornithine Decarboxylase, which is a key enzyme involved in parasite viability. Molecular docking found several compounds, including Sanguinarine, Rutin, Evodiamine, Cannabinol, and β-sitosterol, with good binding energy and interaction patterns. Further, molecular dynamics studies showed that Rutin and Evodiamine had relatively stable interactions with the protein target. Overall, the current findings suggest that selected natural compounds could serve as potential candidates for prioritized compound development in the treatment of leishmaniasis.
Abdul Haseeb Khan, Munazza Kanwal, S. B. Jamal et al.· Biology· 0 citations
Background: Pituranthos scoparius (Apiaceae), commonly known in Algeria as “Kozah”, is a medicinal plant traditionally used for various therapeutic purposes. However, its potential as a source of antiproliferative agents and its underlying molecular mechanisms remain poorly characterized. Purpose: This study aimed to investigate the antiproliferative potential of P. scoparius through an integrated strategy combining phytochemical profiling, in vitro evaluation, and computational approaches, with particular emphasis on its activity against key cancer-related pathways. Study Design: An integrated experimental–computational study was performed to explore the multitarget antiproliferative profile of P. scoparius extracts. Methods: Phytochemical characterization was carried out using LC-MS/MS and GC-MS/MS to identify the major bioactive constituents. Antiproliferative activity was assessed in vitro against human colorectal (HT-29) and hepatocellular carcinoma (HepG2) cell lines using the MTT assay. Molecular docking studies were conducted on selected major metabolites against relevant oncogenic targets, including PI3Kα, mTOR, COX-2, and BCL-2, to investigate potential mechanisms of action. Machine learning approaches were further employed to support the prediction of multitarget antiproliferative activity. Results: Chlorogenic acid and trans-ferulic acid were identified as the predominant phenolic compounds, while α-pinene was the major constituent of the essential oil. Both preparations exhibited significant dose- and time-dependent antiproliferative effects, with the essential oil showing enhanced cytotoxicity (IC50 up to 35.4 µg/mL). In silico analyses revealed strong binding affinities of key metabolites toward critical oncogenic proteins, particularly within the PI3Kα/mTOR signaling pathway. Machine learning predictions further supported a multitarget antiproliferative profile. Conclusions: P. scoparius represents a promising source of natural compounds with multitarget antiproliferative potential. The combined experimental and computational findings provide mechanistic insights into its activity and support its relevance within the context of natural product-based cancer therapy, highlighting its potential for further preclinical development.
S. Chabane, A. Boudjelal, L. Pulvirenti et al.· Molecules· 0 citations
Background Breast cancer remains one of the leading causes of cancer-related mortality worldwide, and the emergence of drug resistance, systemic toxicity, and limited efficacy of current therapies highlight the need for safer and more effective treatment. Natural products have emerged as promising sources of multi-target anticancer agents.
A. cardamomum
has demonstrated preliminary anticancer potential, yet the bioactive constituents and their molecular mechanisms in breast cancer remain poorly elucidated. Methods This study integrated
in silico
approaches to investigate the therapeutic potential of
A. cardamomum
seed extract against breast cancer. LC–MS analysis identified phytochemical compounds, followed by network pharmacology to determine their potential targets and molecular pathways. Pharmacokinetic and toxicity predictions were assessed through ADMET and Lipinski’s rule of five analyses to evaluate drug-likeness and safety. Molecular docking and molecular dynamics (MD) simulations were conducted to evaluate binding affinity and structural stability of compounds with key oncogenic proteins. Results LC-MS profiling identified 22 distinct compounds in
A. cardamomum
seeds. ADMET and Lipinski analyses demonstrated that most compounds possessed high gastrointestinal absorption, favorable oral bioavailability, and low toxicity risk. Network pharmacology highlighting SRC, TNF-α, Caspase-3, and EGFR as central nodes in the protein-protein interaction network. Molecular docking identified compounds C17 and C20 as the most promising bioactives, showing strong binding affinities and interactions similar to control ligands. MD simulations confirmed their stable complexes, indicating conformational stability and robust ligand–protein interactions. Conclusion This study highlights the promising multi-target anticancer potential of
A. cardamomum
seeds. Compounds C17 and C20 were identified as lead candidates with strong and stable interactions with key breast cancer-related proteins and favorable pharmacokinetic properties. These results suggest that
A. cardamomum
could serve as a potential source for developing new plant-based therapies against breast cancer. Further
in vitro
and
in vivo
investigations are warranted to validate their efficacy and safety.
Dessy Arisanty, S. Khairani, K. Cuandra et al.· F1000Research· 0 citations
Curcuma aeruginosa RoxB., a medicinal plant known for its diverse pharmacological properties, has shown promising anticancer potential. In this context, the search for multitarget natural compounds remains a key strategy for developing safer and more effective therapies for hepatocellular carcinoma (HCC). Therefore, this study aimed to characterise the phytochemical composition of C. aeruginosa ethanolic extract and its fractions, and to investigate their potential molecular mechanisms against HCC through in silico approaches. Phytochemical quantification revealed that the ethanolic extract contained high levels of phenolic compounds, consistent with the LC-HRMS detection of phenol and phenylpropanoid derivatives. Conversely, the low total terpenoid content may be due to the use of linalool as a single standard, as the LC-HRMS results indicated abundant terpenoid constituents. Drug-likeness and bioactivity screening of the identified compounds revealed eight candidates with potential anticancer properties, including PTOX, 4’-demethylepipodophyllotoxin, dehydrocostus lactone, tretinoin, and vitamin A. Network and molecular docking analysis indicated that these compounds primarily target proteins involved in apoptosis and cancer-related pathways, particularly PI3K and AKT1. Molecular dynamics simulations confirmed the stability of the selected protein-ligand complexes, with PTOX and 4’-demethylepipodophyllotoxin showing the most favourable interactions with both target proteins. Collectively, these findings highlight C. aeruginosa, especially its crude ethanol extract, as a potential source of multitarget natural inhibitors against PI3K and AKT1, supporting its potential role as a promising candidate for the development of natural-based anti-HCC agents.
Elvina Rashida Khairi, M. H. Widyananda, D. Dwijayanti et al.· Biotropika Journal of Tropic...· 0 citations
Enterobacterial infections being severe, with a high mortality rate, particularly affecting ICU patients, and 80% newborns. These infections have multifactorial multi-drug resistance (MDR) mechanisms, which frequently causes current antibiotic therapies to fail, mortality rate remains high, and creating an urgent need for alternative multi-targeted therapies, such as plant-derived compounds to restore clinical effectiveness. This study aims to discover novel anti enteric compounds in Hydrocotyle javanica Thunb. (H. javanica) belongs to Apiaceae family and understanding their interaction mechanism with enterobacterial infection targeted genes, using network pharmacology with in-silico docking and molecular dynamics simulation approaches. Four bioactive compounds as tetracosanoic acid, alpha-Amyrenyl acetate, stigmasterol glucoside, stigmasterol were identified as potential therapeutic agents. Most of the compounds exhibited favourable pharmacokinetic properties, complying with Lipinski’s rule, with high bioavailability score 0.85 and non-toxic profiles. In-silico antibacterial prediction indicated both bacterial and bacteriostatic activities. A total of 53 common targets were identified with network analysis revealing key hub genes including HSD11B1, PTGS2,FDFT1,CYPHA1, and AKR1C2. Functional enrichment analysis showed significant involvement in immune and inflammatory pathways, particularly calcium signaling, MAPK signaling and reactive oxygen species related pathways. The docking result showed highest binding affinity, with stigmasterol showing highest score (-10.7 kcal/mol). A 100 ns molecular dynamics simulation further confirmed the stability of the stigmasterol-protein complex, with stable RMSD values 1–2 Å, low RMSF fluctuations and consistent hydrogen bonding, indicating sustained structural integrity. The present study highlights that phytocompounds from Hydrocotyle javanica exhibit significant binding affinity toward key enterobacterial targets, along with favorable ADME and toxicity profiles. These findings suggest their potential as promising lead molecules for anti-enterobacterial drug development, warranting further experimental validation.
Debasmita Paul, M. Ghosh, Manab Mandal· Bioresources and Bioprocessi...· 0 citations
