IDENTIFICATION OF FLAVONOIDS FROM ACALYPHA INDICA L. (EUPHORBIACEAE) AS CASPASE-3 ACTIVATORS USING MOLECULAR DOCKING AND MOLECULAR DYNAMICS

Authors

  • ELLIN FEBRINA Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, Jl. Raya Bandung-Sumedang km. 21, Jatinangor, 45363, Indonesia
  • AIYI ASNAWI Department of Pharmacochemistry, Faculty of Pharmacy, Universitas Bhakti Kencana, Jl. Soekarno-Hatta No. 754, Bandung, 40617, Indonesia
  • RIZKY ABDULAH Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, Jl. Raya Bandung-Sumedang km. 21, Jatinangor, 45363, Indonesia
  • KERI LESTARI Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, Jl. Raya Bandung-Sumedang km. 21, Jatinangor, 45363, Indonesia, Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, Jl. Raya Bandung-Sumedang km. 21, Jatinangor, 45363, Indonesia
  • UNANG SUPRATMAN Department of Chemistry, Faculty of Mathematics and Natural Sciences, Central Laboratory, Universitas Padjadjaran, Jl. Raya Bandung-Sumedang km. 21, Jatinangor, 45363, Indonesia

DOI:

https://doi.org/10.22159/ijap.2022.v14s5.34

Keywords:

Acalypha indica L., Caspase-3, Molecular docking, Molecular dynamics

Abstract

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 molecular docking and molecular dynamics (MD) simulations.

Methods: In a computer simulation, ten flavonoids contained in A. indica L. were evaluated for caspase-3 using the X-ray crystal structure of human caspase-3 (PDB ID 1NME). The AutoDock 4.2 software was used to study molecular docking, and MD simulations were done with GROMACS v2018.

Results: The results of molecular docking identified the top four compounds, namely nicotiflorin, naringenin, hesperetin, and kaempferol, with docking scores of-6.81,-6.45,-6.33, and-6.10 kcal/mol, respectively. According to the MD simulation results, nicotiflorin was most effective in stabilizing the complex with caspase-3, with a total energy (ΔGbind, MM-PBSA) of-96.315 kcal/mol.

Conclusion: This study showed that nicotiflorin was the flavonoid in A. indica L. that activated caspase-3 the best.

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Published

27-12-2022

How to Cite

FEBRINA, E., ASNAWI, A., ABDULAH, R., LESTARI, K., & SUPRATMAN, U. (2022). IDENTIFICATION OF FLAVONOIDS FROM ACALYPHA INDICA L. (EUPHORBIACEAE) AS CASPASE-3 ACTIVATORS USING MOLECULAR DOCKING AND MOLECULAR DYNAMICS. International Journal of Applied Pharmaceutics, 14(5), 162–166. https://doi.org/10.22159/ijap.2022.v14s5.34

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