Identification of Bioactive Phytoconstituents from
Michelia champaca
L. Flowers and Their Interactions with CXCR4 and PTEN Targets: A Comprehensive ADMET,Molecular Docking, and Molecular Dynamics Study
Jul 2026· Journal of Computational Biophysics and Chemistry· 0 citations
TL;DR
P predictive findings suggest that specific M. champaca flower constituents possess strong targeted binding potential against PTEN and CXCR4 nodes, establishing a validated computational foundation that warrants downstream in vitro and in vivo functional experimental validation.
Abstract
The identification of bioactive phytoconstituents and their molecular interactions with therapeutic targets provides a rational framework for early-stage drug discovery from medicinal plants. The present study investigates the chemical composition of Michelia champaca L. flower extract using GC—MS and evaluates the potential binding affinity of the prioritized compounds against PTEN (PDB ID: 1D5R) and CXCR4 (PDB ID: 3ODU) via a co-crystal validated in silico workflow. GC—MS profiling putatively identified 42 distinct constituents, with a clear predominance of long-chain fatty acids, primarily n-hexadecanoic acid (44.7%) and octadecanoic acid (26.6%). Following Lipinskis rule of five and ADMET filtering, site-specific molecular docking was executed using a protocol verified by native ligand redocking. Against the PTEN phosphatase active site, the minor polar constituent 4H-pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- exhibited the highest predicted structural affinity, with an exceptional docking score of -7.179 kcal/mol, followed by dl-mevalonic acid lactone (-5.553 kcal/mol). For the CXCR4 transmembrane pocket, Cholesta-4,6-dien-3-ol, (3.beta.)- (-5.280 kcal/mol) and acetamide, N-(4-ethoxy-3-hydroxyphenyl)- (-5.156 kcal/mol) showed the strongest predicted binding interactions. A subsequent 100 ns all-atom molecular dynamics simulation and MM-GBSA free energy analysis of the top-ranked PTENcomplex confirmed strong physical and thermodynamic stability, driven by favorable van der Waals (-30.8 to -36.9 kcal/mol) and electrostatic interactions. These predictive findings suggest that specific M. champaca flower constituents possess strong targeted binding potential against PTEN and CXCR4 nodes, establishing a validated computational foundation that warrants downstream in vitro and in vivo functional experimental validation.
Six previously uncharacterized metabolites isolated from the poisonous mushroom Tricholoma pardinum are investigated using an integrated in silico approach to evaluate their therapeutic potential, highlighting the potential of metabolites from T. pardinum as novel scaffolds for developing anticancer agents targeting PARP1 and PIP4K2γ.
A. Amin, H. M. Amin, A. R. Hamad et al.· Technology and Health Care· 0 citations
The genus Dendrobium is a rich source of bioactive secondary metabolites, particularly bibenzyl derivatives with substantial pharmacological activities, but Dendrobium stuartii remains an underexplored species. Therefore, this study aimed to investigate the drug discovery potential of D. stuartii through an integrated in silico and experimental method. Four key compounds were prioritized through literature analysis, and the interactions with the epidermal growth factor receptor (EGFR) were evaluated using molecular docking. The chemical profile of the acetone extract was characterized using Liquid Chromatography–High Resolution Mass Spectrometry (LC-HRMS). Additionally, biological activities were assessed through antibacterial, antibiofilm, and anti-inflammatory assays. Batatasin III had the strongest predicted binding affinity toward EGFR, and the LC-HRMS analysis confirmed the presence of bibenzyl derivative 3,4ʹ-dihydroxy-5,5ʹ-dimethoxybibenzyl (gigantol). The extract provided antibacterial activity, specifically against S. aureus and P. acnes, inhibited biofilm formation during the mid-phase, and produced substantial anti-inflammatory activity, as evidenced by significant inhibition of protein denaturation. The results suggested D. stuartii as a promising underexplored source of bioactive compounds with potential applications in anticancer and anti-infective drug development.
Deni Setiawan, Samsul Hadi, Nur Mahdi et al.· Journal of Applied Pharmaceu...· 0 citations
Findings highlight the potential of S. burahol as a natural source of DPP-4 inhibitors, with several phenolic compounds showed strong binding affinity, particularly gallocatechol, catechin, and 6-hydroxyluteolin outperforming the native ligand.
Bintang khoirun Nadzifah, T. Sulistiyowati, P. R. Primandiri et al.· Florea Jurnal Biologi dan Pe...· 0 citations
The results proposed that isobonducellin from Artemisia annua L. plant shows potential as a colorectal cancer therapeutic by modulating multiple signaling pathways and targeting AKT1 protein as a strong AKT1-targeting drug candidate.
Md Maruf Khan, Md. Arju Hossain, Md Shahadat Hossain et al.· Computers in Biology and Med...· 0 citations
Phenolic acids from Philippine Fabaceae plants were evaluated as potential inhibitors of the NagZ protein, an enzyme essential for bacterial cell wall recycling and survival, and ellagic acid, 3,4-Di-O-caffeoylquinic acid, and 4-caffeoylquinic acid showed the strongest binding and favorable pharmacokinetic properties.
Grazel Ann M. Caspillo, Sittie Almiraizah A. Masukat, Cristylou Hearth P. Paladin et al.· International journal of res...· 0 citations
Computer-Aided drug design (CADD) and in silico
methods have become indispensable tools in
contemporary drug development. Molecular docking is
essential for anticipating how bioactive substances will
interact with target proteins, which makes it easier to
find possible medicinal treatments. In this study,
molecular docking analysis was used to assess the antiinflammatory potential of phytocompounds discovered
from Ruellia tuberosa. Cyclooxygenase-1 (COX-1;
PDB ID: 2OYE) and Cyclooxygenase-2 (COX-2; PDB
ID: 6COX), two important enzymes implicated in
inflammation, were docked against a selection of
phytochemicals including n-hexadecanoic acid, phytol,
9,12-octadecadienoic acid, octadecanoic acid and
squalene. The normal reference medication was
diclofenac. AutoDock Vina was used in docking
research to forecast binding affinities and patterns of
interaction between ligands and target proteins. The
selected phytochemicals exhibited favorable binding
affinities toward COX-1 and COX-2.
The compounds with the highest binding affinity were
squalene, octadecanoic acid and 9,12-octadecadienoic
acid. Hydrophobic and hydrogen bonding interactions
within the target proteins' active site residues were the
main factors stabilizing the connections. These results
imply that bioactive substances with strong antiinflammatory potential are present in Ruellia tuberosa.
The findings support further in vitro and in vivo studies
for the development of novel anti-inflammatory agents
and highlight the value of molecular docking as a
prediction tool in drug discovery.
Aswathi C.V. Sreenivasan, Prasanna R. Kovath, T. Angayarkanni· Research journal of chemistr...· 0 citations