Phosphatidylserine Exposed Lipid Bilayer Models for Understanding Cancer Cell Selectivity of Natural Compounds: A Molecular Dynamics Simulation Study.
CAPE
MD simulation
artepillin C
cancer cells
membrane permeability
phosphatidylserine
withaferin A
withanone
Journal
Membranes
ISSN: 2077-0375
Titre abrégé: Membranes (Basel)
Pays: Switzerland
ID NLM: 101577807
Informations de publication
Date de publication:
01 Jan 2022
01 Jan 2022
Historique:
received:
16
11
2021
revised:
20
12
2021
accepted:
27
12
2021
entrez:
21
1
2022
pubmed:
22
1
2022
medline:
22
1
2022
Statut:
epublish
Résumé
Development of drugs that are selectively toxic to cancer cells and safe to normal cells is crucial in cancer treatment. Evaluation of membrane permeability is a key metric for successful drug development. In this study, we have used in silico molecular models of lipid bilayers to explore the effect of phosphatidylserine (PS) exposure in cancer cells on membrane permeation of natural compounds Withaferin A (Wi-A), Withanone (Wi-N), Caffeic Acid Phenethyl Ester (CAPE) and Artepillin C (ARC). Molecular dynamics simulations were performed to compute permeability coefficients. The results indicated that the exposure of PS in cancer cell membranes facilitated the permeation of Wi-A, Wi-N and CAPE through a cancer cell membrane when compared to a normal cell membrane. In the case of ARC, PS exposure did not have a notable influence on its permeability coefficient. The presented data demonstrated the potential of PS exposure-based models for studying cancer cell selectivity of drugs.
Identifiants
pubmed: 35054590
pii: membranes12010064
doi: 10.3390/membranes12010064
pmc: PMC8780679
pii:
doi:
Types de publication
Journal Article
Langues
eng
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