Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile.
cancer
lignans
single nucleotide polymorphisms
virtual screening
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
11 Aug 2023
11 Aug 2023
Historique:
received:
25
06
2023
revised:
26
07
2023
accepted:
04
08
2023
medline:
28
8
2023
pubmed:
26
8
2023
entrez:
26
8
2023
Statut:
epublish
Résumé
Cancer is a multifactorial disease that continues to increase. Lignans are known to be important anticancer agents. However, due to the structural diversity of lignans, it is difficult to associate anticancer activity with a particular subclass. Therefore, the present study sought to evaluate the association of lignan subclasses with antitumor activity, considering the genetic profile of the variants of the selected targets. To do so, predictive models were built against the targets tyrosine-protein kinase ABL (ABL), epidermal growth factor receptor erbB1 (EGFR), histone deacetylase (HDAC), serine/threonine-protein kinase mTOR (mTOR) and poly [ADP-ribose] polymerase-1 (PARP1). Then, single nucleotide polymorphisms were mapped, target mutations were designed, and molecular docking was performed with the lignans with the best predicted biological activity. The results showed more anticancer activity in the dibenzocyclooctadiene, furofuran and aryltetralin subclasses. The lignans with the best predictive values of biological activity showed varying binding energy results in the presence of certain genetic variants.
Identifiants
pubmed: 37630263
pii: molecules28166011
doi: 10.3390/molecules28166011
pmc: PMC10459202
pii:
doi:
Substances chimiques
Histone Deacetylases
EC 3.5.1.98
Lignans
0
TOR Serine-Threonine Kinases
EC 2.7.11.1
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : National Council for Scientific and Technological Development
ID : #306798/2020-4
Organisme : Coordenação de Aperfeicoamento de Pessoal de Nível Superior
ID : Financing Code 001
Organisme : Fundação de Apoio à Pesquisa do Estado da Paraíba
ID : funding No. 04/2022, grant number #3783/2022-0
Organisme : Fundação de Apoio à Pesquisa do Estado da Paraíba
ID : FAPESQ; BLD-PDRP PB
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