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UHPLC/GC-TOF-MS metabolomics, MTT assay, and molecular docking studies reveal physostigmine as a new anticancer agent from the ethyl acetate and butanol fractions of Kigelia africana (Lam.) Benth. fruit extracts.

Authors
  • Fagbohun, Oladapo F1
  • Olawoye, Babatunde2
  • Ademakinwa, Adedeji N3
  • Oriyomi, Olumayowa V4
  • Fagbohun, Oladoyin S5
  • Fadare, Olatomide A6
  • Msagati, Titus A M7
  • 1 Department of Biomedical Engineering, First Technical University, Ibadan, Nigeria. , (Niger)
  • 2 Department of Food Science and Technology, First Technical University, Ibadan, Nigeria. , (Niger)
  • 3 Department of Physical and Chemical Sciences, Elizade University, Ilara-Mokin, Nigeria. , (Niger)
  • 4 Institute of Ecology, Obafemi Awolowo University, Ile-Ife, Nigeria. , (Niger)
  • 5 Department of Chemical Engineering, Obafemi Awolowo University, Ile-Ife, Nigeria. , (Niger)
  • 6 Organic Chemistry Research Laboratory, Department of Chemistry, Obafemi Awolowo University, Ile-Ife, Nigeria. , (Niger)
  • 7 Nanotechnology and Water Sustainability Research Unit, College of Science Engineering and Technology, University of South Africa (UNISA), Johannesburg, South Africa. , (South Africa)
Type
Published Article
Journal
Biomedical Chromatography
Publisher
Wiley (John Wiley & Sons)
Publication Date
Feb 01, 2021
Volume
35
Issue
2
Identifiers
DOI: 10.1002/bmc.4979
PMID: 32895963
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

Kigelia africana plant is widely used as a herbal remedy in preventing the onset and the treatment of cancer-related infections. With the increase in the research interest of the plant, the specific chemical compound or metabolite that confers its anticancer properties has not been adequately investigated. The ethyl acetate and butanol fractions of the fruit extracts were evaluated by 2-(4,5-dimethylthiazol-2-yl)-3,5-diphenyl-2H-tetrazolium bromide assay against four different cell lines, with the ethyl acetate fraction having inhibition concentration values of 0.53 and 0.42 μM against Hep G2 and HeLa cells, respectively. More than 235 phytoconstituents were profiled using UHPLC-TOF-MS, while more than 15 chemical compounds were identified using GC-MS from the fractions. Molecular docking studies revealed that physostigmine, fluazifop, dexamethasone, sulfisomidine, and desmethylmirtazapine could favorably bind at higher binding energies of -8.3, -8.6, -8.2, and -8.1 kcal/mol, respectively, better than camptothecin with a binding energy of -7.9 kcal/mol. The results of this study showed that physostigmine interacted well with topoisomerase IIα and had a high score of pharmacokinetic prediction using absorption, distribution, metabolism, excretion, and toxicity profiles, thereby suggesting that drug design using physostigmine as a base structure could serve as an alternative against the toxic side effects of doxorubicin and camptothecin. © 2020 John Wiley & Sons, Ltd.

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