Targeting VEGFR2 protein by marine Streptomyces globosus VITLGK011-derived compound BECA: An in vitro and in silico analysis.
J Basic Microbiol
; 60(11-12): 983-993, 2020 Nov.
Article
en En
| MEDLINE
| ID: mdl-33103250
ABSTRACT
This study investigates the anticancer cytotoxic mechanism of action of benzoyloxy-ethyl-carbamic acid (BECA) produced by Streptomyces globosus VITLGK011. Flow cytometry analysis confirmed that BECA (at IC50 3.12 µg/ml) treatment for 24 h induced apoptosis in 60% of cells. Schrodinger Maestro tools such as QikProp and DFT were used to confirm that BECA is an eligible drug-like molecule, with suitable physiochemical properties. Glide XP tool was used to perform induced-fit docking between BECA and 30 cancer drug target proteins. The highest significance was observed for VEGFR2 protein (-6.7 kcal/mol). GROMACS tool was used to perform molecular dynamic simulation between BECA and VEGFR2 protein for 40 ns. Root mean square deviation, root mean square fluctuation, H-bond, and trajectory analysis, confirmed that BECA is a suitable inhibitor of VEGFR2 protein. Results conclude that BECA is a valid VEGFR2 inhibitor, and it thus exerts the observed anticancer cytotoxicity against MCF-7 cells.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Streptomyces
/
Carbamatos
/
Receptor 2 de Factores de Crecimiento Endotelial Vascular
/
Antineoplásicos
Límite:
Humans
Idioma:
En
Revista:
J Basic Microbiol
Asunto de la revista:
MICROBIOLOGIA
Año:
2020
Tipo del documento:
Article
País de afiliación:
India