Abstract:Density functional calculations are performed to study the molecular structure, interactions, and antimicrobial activity of curcumin-poly Lacto glycolic acid (Cur-PLGA) complexes. The calculations are performed on curcumin, Glycolic acid (SSC and AAT conformers), Lactic acid (LA), Cur-SSC, Cur-AAT, Cur-LA, and Cur-PLGA complexes using dispersion corrected M06-2X functional with 6–31 + G* basis set. The condensed Fukui functions of curcumin are calculated to identify the favorable reactive sites. Inter- and int… Show more
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