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In vitro and in silico evaluation of phytocompounds from Leucaena leucocephala and Entada phaseoloides targeting DNA gyrase, topoisomerase II, AKT1
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In vitro and in silico evaluation of phytocompounds from Leucaena leucocephala and Entada phaseoloides targeting DNA gyrase, topoisomerase II, AKT1
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Journal Article
In vitro and in silico evaluation of phytocompounds from Leucaena leucocephala and Entada phaseoloides targeting DNA gyrase, topoisomerase II, AKT1
2025
Overview
Medicinal plants are rich in bioactive phytochemicals with the potential to treat various ailments, including cancer and infectious diseases.
Leucaena leucocephala
and
Entada phaseoloides
have long been used in traditional medicine for such conditions. This study investigated the phytochemical composition, antioxidant, antibacterial, and anticancer potential of methanolic pod extracts of both species through integrated in vitro and in silico approaches.
L. leucocephala
exhibited higher total phenolic content (49.02 ± 0.43 GAE/g) and total flavonoid content (77.95 ± 0.32 QE/g) than
E. phaseoloides
(TPC: 42.30 ± 0.13 GAE/g; TFC: 72.90 ± 0.42 QE/g). Phytochemicals were characterized via FTIR and LC–MS, identifying 54 compounds. Antioxidant activity assessed by DPPH and ABTS assays showed stronger radical scavenging in
L. leucocephala
(IC
50
: 51.53 ± 0.40 and 38.68 ± 0.20 µg/mL) than in
E. phaseoloides
(IC
50
: 73.29 ± 0.48 and 64.63 ± 0.29 µg/mL). Cytotoxicity assays against HeLa cells demonstrated potent anticancer activity, with IC
50
values of 3.83 ± 0.07 µg/mL for
L. leucocephala
and 4.71 ± 0.06 µg/mL for
E. phaseoloides
. In silico ADMET profiling, molecular docking, and molecular dynamics simulations identified key bioactive compounds with strong binding affinities toward Topoisomerase II, DNA gyrase, and AKT1. Protein–ligand complexes showed high stability through consistent RMSD, low RMSF, strong hydrogen bonding, and stable SASA values, supporting their therapeutic relevance. This is the first comprehensive pharmacological study on pod extracts of
L. leucocephala
and
E. phaseoloides
from Mizoram, India. The findings provide compelling evidence for their development as promising candidates for antibacterial and anticancer drug discovery.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio
Subject
/ 631/154
/ Acids
/ Anti-Bacterial Agents - chemistry
/ Anti-Bacterial Agents - pharmacology
/ Cancer
/ DNA
/ DNA topoisomerase (ATP-hydrolysing)
/ DNA Topoisomerases, Type II - metabolism
/ Enzymes
/ FTIR
/ Humanities and Social Sciences
/ Humans
/ Ligands
/ Molecular Docking Simulation
/ Phenols
/ Phytochemicals - pharmacology
/ Plant Extracts - pharmacology
/ Proto-Oncogene Proteins c-akt - antagonists & inhibitors
/ Proto-Oncogene Proteins c-akt - chemistry
/ Proto-Oncogene Proteins c-akt - metabolism
/ Science
/ Seeds
