Department of Physics and International Research Centre, Kalasalingam Academy of Research and Education (Deemed To Be University), Krishnankoil, 626 126, India.
J Mol Model. 2021 Oct 28;27(11):329. doi: 10.1007/s00894-021-04952-5.
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.
运用密度泛函理论对姜黄素-聚乳酸-乙醇酸（Cur-PLGA）复合物的分子结构、相互作用和抗菌活性进行了研究。采用修正后的 M06-2X 泛函和 6-31 + G*基组，对姜黄素（Cur）、乙醇酸（SSC 和 AAT 构象）、乳酸（LA）、Cur-SSC、Cur-AAT、Cur-LA 和 Cur-PLGA 复合物进行了计算。计算了 Cur 的凝聚 Fukui 函数，以确定有利的反应活性点。通过自然键轨道（NBO）、分子中的原子（AIM）和简化密度梯度（RDG）分析，详细分析了分子间和分子内氢键相互作用。相互作用能值表明，Cur 与 AAT 的相互作用强于其他研究的复合物。此外，我们的计算表明，与 Cur 相互作用的 PLGA 具有更低的 LUMO 能量和密度值。这表明该复合物具有较高的抗菌活性。
