Jun 2026· BioTechnologia· Vol 107, pp. 121 - 136· 0 citations· 50 references
Medicine
TL;DR
Quercetin and kaempferol from A. vera emerge as promising multitarget lead candidates for AD treatment, particularly for topical therapeutic applications, and warrant further in vitro and in vivo validation to support their potential clinical translation.
Abstract
Background Atopic dermatitis (AD) is a chronic inflammatory skin disease involving complex immune pathways. Natural compounds derived from Aloe vera are attracting increasing attention for their potential in the treatment of dermatological disorders. Materials and methods A virtual screening of 110 A. vera-derived phytoconstituents was performed against three key protein targets implicated in AD: interleukin-4 receptor alpha, Janus kinase 1, and phosphodiesterase 4D. The top-ranked compounds were further assessed using absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties to evaluate drug-likeness and safety profiles. Molecular dynamics (MD) simulations over 100 ns were conducted to examine the structural stability of the selected ligand–protein complexes. Results Quercetin and kaempferol showed the highest binding affinities across all three targets. ADMET analysis confirmed their favorable pharmacokinetic and safety profiles. MD simulations revealed stable and compact protein–ligand interactions, supporting their potential as multitarget inhibitors of AD. Conclusions Quercetin and kaempferol from A. vera emerge as promising multitarget lead candidates for AD treatment, particularly for topical therapeutic applications. These findings warrant further in vitro and in vivo validation to support their potential clinical translation.
Findings provide mechanistic insights into the potential modulation of S. cumini phytochemicals and BCL-2 inhibitors and support further experimental validation as apoptosis-inducing candidates against gastric cancer.
S. Pradhan, Ayushman Gadnayak, S. K. Pradhan et al.· In Silico Pharmacology· 0 citations
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
Ferry Sandra, Trijani Suwandi, Ricky Anggara Putranto et al.· Indonesian Biomedical Journa...· 0 citations
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.
Muhammad Marsha Azzami Hasibuan, F. Purba, Laila Rahmah Maulidyani et al.· Biointerface Research in App...· 0 citations
The phytochemical profile and therapeutic potential of Pleurotus membranaceus against lung cancer-associated targets were evaluated and ergosterol derived from Pleurotus membranaceus may represent a promising natural bioactive compound for further investigation as a potential therapeutic candidate against lung cancer.
Saba Ehsan, Divya Mishra, Anupriya Chaudhary et al.· Discover Chemistry· 0 citations
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.
Fathul Zannah, Nurul Fajeriyati· Journal of Tropical Life Sci...· 0 citations
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.
Aishwarya Jadhav, Elangbam Singh, Sagar S. Bhayye· International Journal of Dru...· 0 citations