In silico investigation of Aloe vera phytoconstituents targeting key proteins involved in atopic dermatitis progression

In silico evaluation of Syzygium cumini phytochemicals as BCL-2 inhibitors: molecular docking and molecular dynamics simulations for gastric cancer therapy

Theaflavin as Potential Multi-Target Anti-Inflammatory Agent in Periodontitis: An in silico Approach

BACKGROUND: Periodontitis is a chronic inflammatory disease characterized by progressive periodontal tissue destruction and dysregulated inflammatory responses. Current therapies mainly target bacterial infection but are often less effective in controlling inflammation. Tea (Camellia sinensis) contains bioactive polyphenols with antimicrobial and anti-inflammatory properties, making it a promising alternative therapeutic candidate. However, molecular interactions of tea-derived compounds with inflammation-related proteins through molecular docking remain unclear. This study evaluate the binding affinity and interaction profiles of tea-derived compounds with inflammation-related to periodontitis protein targets using molecular docking.METHODS: Ligand and protein structures were retrieved from public databases and prepared using standard optimization protocols. Toxicity and pharmacokinetic properties were predicted using ProTox-3.0 and SwissADME, respectively. Molecular docking was performed using CB-Dock 2.0 with AutoDock Vina, and ligand-protein interactions were analyzed using Discovery Studio.RESULTS: All tested compounds, including catechin, epigallocatechin gallate (EGCG), theaflavin, and thearubigin showed low predicted toxicity. Theaflavin showed the strongest binding affinity across multiple targets, particularly against IRAK-4 (−9.8 kcal/mol), TLR4 (−9.2 kcal/mol), and IKK-β (−9.5 kcal/mol), supported by stable hydrogen bonds and hydrophobic interactions.CONCLUSION: Among all compounds, theaflavin exhibit strong multi-target binding potential against key inflammatory proteins in periodontitis, followed by EGCG and thearubigin. These findings support their potential as alternative or adjunctive anti-inflammatory agents, although further in vitro and in vivo validation are required.KEYWORDS: periodontitis, tea polyphenols, theaflavin, molecular docking, inflammation, NF-κB pathway

Bioactive Compounds of Sungkai (Peronema canescens Jack) as Natural Antiallergen: In Silico Study

Allergies represent a significant global health concern, manifesting when allergens cross-link immunoglobulin E (IgE) bound to high-affinity FcεRI receptors on mast cells, triggering the release of the inflammatory mediators responsible for allergic symptoms. Synthetic antihistamines have been shown to be effective in reducing allergy symptoms, but they are associated with potent side effects. Natural antihistamines derived from plant secondary metabolites have attracted attention for their potential efficacy and fewer side effects. Sungkai (Peronema canescens) leaves contain bioactive compounds that can act as natural antihistamines. The study is supplemented by consideration of reports on additional properties with potential application in structure-activity relationships (SAR) research for the development of therapeutic drugs, as well as bioactivity radars related to the drug-like behavior of the studied compounds. Based on the results of Lipinski’s rule of 5 and ADMET pharmacokinetic screening, followed by molecular screening of the histamine 1 receptor, two compounds with potential antihistamine activity were obtained. The compounds were DTXSID80244086 and Genkwanin. DTXSID80244086 has a strong binding energy of 8.36 kcal/mol but does not interact with key sites on the H1 Receptor. The second compound, Genkwanin, has more potential as an antihistamine due to its binding energy, which is competitive with Loratadine (8.35 vs 6.31 kcal/mol) but lower than Doxepin (8.35 vs 11.53 kcal/mol). DFT results showed that both DTXSID80244086 and Genkwanin have potential as drug-like molecules. Based on these results, it can be concluded that genkwanin can serve as an alternative histamine H1 receptor inhibitor, replacing Doxepin and Loratadine, the latest generation of antihistamine drugs.

Integrated in silico and experimental evaluation of ergosterol from Pleurotus membranaceus against lung cancer

The exploration of edible mushrooms as sources of bioactive compounds has gained significant attention for their potential role in disease prevention and functional food development. In this study, the phytochemical profile and therapeutic potential of Pleurotus membranaceus (PM) against lung cancer-associated targets were evaluated using integrated in silico and experimental approaches. Gas chromatography-mass spectrometry (GC–MS) analysis identified 23 bioactive constituents, among which ergosterol demonstrated promising therapeutic relevance. Molecular docking analyses revealed that ergosterol exhibited a higher binding affinity (− 9.258 kcal/mol) than the standard anticancer drug Erlotinib (− 8.86 kcal/mol) toward key lung cancer-related targets, including PIM1, HIF1, PI3Kα, and receptor tyrosine kinases (RTKs). Molecular dynamics simulations further supported the structural stability of the ergosterol–PIM1 complex through favourable non-covalent interactions, lower RMSD values, and stable radius of gyration (Rg) profiles relative to the reference drug. These findings suggest that ergosterol derived from Pleurotus membranaceus may represent a promising natural bioactive compound for further investigation as a potential therapeutic candidate against lung cancer.

Computational Study of Flavonoid Compounds from Diplazium esculentum as Potential Anti-Acne Agents through Molecular Docking and ADMET Analysis

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.

Identification of Potential Anti-Inflammatory Phytochemicals Targeting Endothelial Protein C Receptor (EPCR) Through Molecular Docking and Molecular Dynamics Simulations

Inflammation is a key contributor to several chronic diseases, including rheumatoid arthritis, cardiovascular disorders, and cancer. The endothelial protein C receptor (EPCR) plays a crucial role in regulating inflammation and coagulation, making it a promising therapeutic target. In this study, a structure-based computational approach was used to identify potential anti-inflammatory phytochemicals targeting EPCR. A large phytochemical library from IMPPAT and COCONUT databases was screened, followed by ADMET filtering, resulting in 278 drug-like compounds for further analysis. Molecular docking identified four lead compounds (L10, L41, L111, and L114) with stronger binding affinities than the reference drug diclofenac. These compounds formed stable interactions with key EPCR residues through hydrogen bonding, hydrophobic contacts, and π–π stacking interactions. Molecular dynamics simulations over 200 ns confirmed the structural stability of the ligand–EPCR complexes, supported by favourable RMSD, RMSF, and free-energy profiles. MM-GBSA analysis further demonstrated superior binding energies for L114 (-32.20 ± 0.02 kcal/mol), L41 (-30.15 ± 0.02 kcal/mol), and L111 (-28.19 ± 0.02 kcal/mol) compared to diclofenac (-25.18 ± 0.03 kcal/mol). Among the screened compounds, L114 emerged as the most promising EPCR inhibitor. These findings suggest that selected phytochemicals, particularly L114, may serve as potential lead molecules for developing safer anti-inflammatory therapies targeting EPCR.