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Identification of novel bioactive molecules from garlic bulbs: A special effort to determine the anticancer potential against lung cancer with targeted drugsopen access

Authors
Padmini, R.Maheshwari, V. UmaSaravanan, P.Lee, Keun WooRazia, M.Alwahibi, Mona S.Ravindran, B.Elshikh, Mohamed SolimanKim, Young OckKim, HyungsukKim, Hak-Jae
Issue Date
Dec-2020
Publisher
King Saud University
Keywords
Docking; Garlic; Inhibitors; Lung cancer; Molecular dynamics simulations
Citation
Saudi Journal of Biological Sciences, v.27, no.12, pp 3274 - 3289
Pages
16
Journal Title
Saudi Journal of Biological Sciences
Volume
27
Number
12
Start Page
3274
End Page
3289
URI
https://scholarworks.bwise.kr/sch/handle/2021.sw.sch/2282
DOI
10.1016/j.sjbs.2020.09.041
ISSN
1319-562X
2213-7106
Abstract
Garlic (Allium sativum L.), is a predominant spice, which is used as an herbal medicine and flavoring agent, since ancient times. It has a rich source of various secondary metabolites such as flavonoids, terpenoids and alkaloids, which have various pharmacological properties. Garlic is used in the treatment of various ailments such as cancer, diabetes and cardiovascular diseases. The present study aims to explore the plausible mechanisms of the selected phytocompounds as potential inhibitors against the known drug targets of non-small-cell lung cancer (NSCLC). The phytocompounds of garlic were identified by gas chromatography-mass spectrometry (GC-MS) technique. Subsequently, the identified phytocompounds were subjected to molecular docking to predict the binding with the drug targets, epidermal growth factor receptor (EGFR), human epidermal growth factor receptor 2 (HER2), echinoderm microtubuleassociated protein-like 4-anaplastic lymphoma kinase (EML4-ALK) and group IIa secretory phospholipase A2 (sPLA2-IIA). Molecular dynamics is used to predict the stability of the identified phytocompounds against NSCLC drug targets by refining the intermolecular interactions formed between them. Among the 12 phytocompounds of garlic, three compounds[1,4-dimethyl-7-(1-methylethyl)-2-azulenyl]phenyl methanone, 2,4-bis(1-phenylethyl)-phenol and 4,5-2 h-oxazole-5-one,4-[3,5-di-t-butyl-4-methoxyphe nyl] methylene-2-phenyl were identified as potential inhibitors, which might be suitable for targeting the different clinical forms of EGFR and dual inhibition of the studied drug targets to combat NSCLC. The result of this study suggest that these identified phytocompounds from garlic would serve as promising leads for the development of lead molecules to design new multi-targeting drugs to address the different clinical forms of NSCLC. (C) 2020 The Authors. Published by Elsevier B.V. on behalf of King Saud University.
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