CAJ | 학술논문

为了用分子力学方法探明联萘基咪唑鎓探针选择性识别 D-型色氨酸的作用机制，采用量子化学手段在HF/6-31G（d）//B3PW91/6-31G（d，p）水平对一联萘基咪唑鎓探针与D-型和L型色氨酸间的相互作用，从作用模式分析、电荷转移、态密度分析、轨道相互作用以及计算结合能等多个方面进行了研究。结果表明：在该水平计算的结合能值与实验测定复合物稳定常数之间能正确相关。根据计算结果，从静电相互作用的角度能够解释该联萘基咪唑鎓分子选择性识别 D-型色氨酸的实验现象。
위료용분자역학방법탐명련내기미서옹탐침선택성식별 D-형색안산적작용궤제，채용양자화학수단재HF/6-31G（d）//B3PW91/6-31G（d，p）수평대일련내기미서옹탐침여D-형화L형색안산간적상호작용，종작용모식분석、전하전이、태밀도분석、궤도상호작용이급계산결합능등다개방면진행료연구。결과표명：재해수평계산적결합능치여실험측정복합물은정상수지간능정학상관。근거계산결과，종정전상호작용적각도능구해석해련내기미서옹분자선택성식별 D-형색안산적실험현상。
Chemosensors containing 1,1’-bi-2-naphthol (BINOL) skeleton are the investigation focus of host-guest chemistry due to their ability to enantioselectively recognize amino acids.The authors previously investigated the recognition of a BINOL-based chemosensor against a series of amino acid by the aid of molecular mechanics approach, but the challenge to elucidate the enantioselective recognition was remained.Now, the quantum chemistry method was employed at HF/6-31G(d)//B3PW91/6-31G(d,p) level to explore such issue from a number of aspects, interaction mode analysis, charge transferring, density of state analysis, orbital interaction, and interaction energy calculation and so on.The results of investigation demonstrated that the calculated interaction energy of complexes could correlate well with the experimentally determined stable constants.Furthermore, the mechanism of BINOL-based chemosensor selectively recognizing D-Trp not L-Typ was clearly elucidated from the stand of electrostatic interaction.