QUANTUM-CHEMICAL DFT-APPROACH TO THE STUDY OF SYNTHONS – 2-DEOXYECDYSONE, 2-DEOXYECDYSTERONE AND ECDYSTERONE AND THEIR VIRTUAL BIOSCREENING
Keywords:
phytoecdysteroids, 2-deoxyecdysone, 2-deoxyecdysterone, ecdysterone, structure, reactivity, quantum-chemical calculations, virtual screeningAbstract
The geometric, energy and electronic parameters of 2-deoxyecdysterone were calculated by the quantum-chemical density functional method DFT/B3LYP/6-31G. A comparative analysis of the physical-chemical properties of the molecules of 2-deoxyecdysone, 2-deoxyecdysterone and ecdysterone that aresynthons for regioselective modifications was performed. A virtual bioscreening of the phytoecdysteroidsindicated was performed.
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