Ligand-Protein Interaction Of 3-(1-(3-Hydroxypropylamino)Etylidene)Chroman-2,4-Dione With Human C Reactive Protein

Abstract

The structure of the newly synthesized coumarin derivative, 3-(1-(3-hydroxypropylamino)-ethylidene)-chroman-2,4-dione, was investigated theoretically. The density functional theory calculations, with B3LYP functional (and with empirical dispersion corrections D3BJ) in combination with the 6–311+G(d,p) basis set, are performed in order to optimized the molecular structure of the investigated coumarin derivative. Molecular docking analysis was carried out in order to identify the potency of inhibition of the title molecule against human C-reactive protein. The inhibition activity was obtained for ten conformations of ligand inside protein.

Struktura novo sintetisanog derivata kumarina, 3- (1- (3-hidroksipropilamino) -etiliden) -hroman-2,4-diona, ispitana je primenom teorijskih metoda. Za optimizaciju strukture ispitivanog kumarinskog derivata korišćena je teorija funkcionalne gustine: B3LYP funkcional ( sa empirijskim ispravkama disperzije D3BJ) u kombinaciji sa 6-311+G(d, p) bazisnim setom. Urađen je molekulski doking, kao i analiza dobijenih rezultata kako bi se utvrdio potencijal inhibicije molekula ispitivanog jedinjenja prema humanom C-reaktivnom proteinu. Aktivnost inhibicije izračunata je za deset potencijalnih konformacija liganda unutar proteina.