CAJ | 학술논문

吉非替尼是第一个被批准上市用于治疗晚期非小细胞肺癌(NSCLC)的药物。该文采用5种密度泛函理论(DFT)方法 B3LYP，BHandHLYP，M06-2X，CAM-B3LYP 和 LC-wPBE在6-311++G**水平上对吉非替尼分子的红外、紫外可见光谱及核磁共振谱进行了计算，并通过比较计算值和实验值得到最佳的计算条件。研究结果表明，CAM-B3LYP 和M06-2X 是最佳的用于描述吉非替尼分子红外光谱的方法；B3LYP//GIAO(Gauge-Including Atomic Orbital)方法预测得到的吉非替尼在(CH3)2SO中的1H NMR与实验值最为接近，用于预测13C NMR的最佳方法是B3LYP//CSGT(Circularty Sgmmetrical Gabor Transform)。
길비체니시제일개피비준상시용우치료만기비소세포폐암(NSCLC)적약물。해문채용5충밀도범함이론(DFT)방법 B3LYP，BHandHLYP，M06-2X，CAM-B3LYP 화 LC-wPBE재6-311++G**수평상대길비체니분자적홍외、자외가견광보급핵자공진보진행료계산，병통과비교계산치화실험치득도최가적계산조건。연구결과표명，CAM-B3LYP 화M06-2X 시최가적용우묘술길비체니분자홍외광보적방법；B3LYP//GIAO(Gauge-Including Atomic Orbital)방법예측득도적길비체니재(CH3)2SO중적1H NMR여실험치최위접근，용우예측13C NMR적최가방법시B3LYP//CSGT(Circularty Sgmmetrical Gabor Transform)。
Gefitinib (Iressa) is a new targeted anticancer agent for refractory non-small cell lung cancer (NSCLC). This paper presents theoretical calculation of infrared spectrum (IR), ultraviolet visible spectrum (UV-Vis),1H and13C NMR spectra of Gefitinib using density functional theory (DFT). All results were calculated by five methods, B3LYP, BHandHLYP, M06-2X, CAM-B3LYP and LC-wPBE with 6-311++G** basis set. The IR data obtained from the CAM-B3LYP and M06-2X methods are in good agreement with experimental reports. The calculated1H NMR chemical shifts were found to be reproduced the corresponding experimental values at the B3LYP//GIAO level. The B3LYP//CSGT method showed the best performance in terms of13C NMR chemical shifts.