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Molecular structure, interactions, and antimicrobial properties of curcumin-PLGA Complexes—a DFT study

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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 (Cur), 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 Cur are calculated to identify the favorable reactive sites. Inter- and intramolecular H–bond interactions are analyzed in detail through natural bond orbital, Atoms in Molecule, and Reduced density gradient analyses. The interaction energy values indicate that the interaction between Cur and AAT is stronger than the other studied complexes. Further, our calculations show that the PLGA interacted with Cur is having lower LUMO energy and density values. This indicates that the antimicrobial activity is high in this complex.

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Data availability

The calculation of chemical hardness, chemical potential, condensed Fukui functions, the interaction energy between the molecules in Cur-PLGA complexes, Dual Descriptor (∆f), NBO, AIM, and RDG are given in the supporting information. Also, the optimized bond length values of SSC conformer of glycolic acid, LA and Cur, are given in Table S1 and the condensed Fukui functions of all the atoms of Cur are given in Table S2 in the supporting information file.

Code availability

GAMESS-US program is used for this study.

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Acknowledgements

M. G. sincerely thanks Kalasalingam Academy of Research and Education (Deemed to be University) for the award of University Research Fellowship (URF). S.P. is thankful to the management of Kalasalingam Academy of Research and Education (Deemed to be University) for providing financial support to establish a computational research facility at the International Research Centre, Kalasalingam Academy of Research and Education.

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  1. Department of Physics and International Research Centre, Kalasalingam Academy of Research and Education (Deemed To Be University), Krishnankoil, 626 126, India

    Mahendiraprabu Ganesan & Selvarengan Paranthaman

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  1. Mahendiraprabu Ganesan
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Conceptualization: Selvarengan Paranthaman; Methodology: Selvarengan Paranthaman; Formal analysis and investigation: Mahendiraprabu Ganesan; Writing—original draft preparation: Mahendiraprabu Ganesan; Writing—review and editing: Selvarengan Paranthaman; Supervision: Selvarengan Paranthaman, All authors read and approved the final manuscript.

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Correspondence to Selvarengan Paranthaman.

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Ganesan, M., Paranthaman, S. Molecular structure, interactions, and antimicrobial properties of curcumin-PLGA Complexes—a DFT study. J Mol Model 27, 329 (2021). https://doi.org/10.1007/s00894-021-04952-5

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