Targeting VEGFR2 protein by marine Streptomyces globosus VITLGK011‐derived compound BECA: An in vitro and in silico analysis

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.