IDENTIFICATION OF FLAVONOIDS FROM ACALYPHA INDICA L. (EUPHORBIACEAE) AS CASPASE-3 ACTIVATORS USING MOLECULAR DOCKING AND MOLECULAR DYNAMICS
نویسندگان
چکیده
Objective: The purpose of this study was to determine the structural-based molecular interactions between flavonoids contained in Acalypha indica L. and caspase-3 by docking dynamics (MD) simulations.
 Methods: In a computer simulation, ten A. were evaluated for using X-ray crystal structure human (PDB ID 1NME). AutoDock 4.2 software used docking, MD simulations done with GROMACS v2018.
 Results: results identified top four compounds, namely nicotiflorin, naringenin, hesperetin, kaempferol, scores of-6.81,-6.45,-6.33, and-6.10 kcal/mol, respectively. According simulation results, nicotiflorin most effective stabilizing complex caspase-3, total energy (ΔGbind, MM-PBSA) of-96.315 kcal/mol.
 Conclusion: This showed that flavonoid activated best.
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ژورنال
عنوان ژورنال: International Journal of Applied Pharmaceutics
سال: 2022
ISSN: ['0975-7058']
DOI: https://doi.org/10.22159/ijap.2022.v14s5.34