PG & Research Department of Physics, N.M.S.S.V.N. College, Madurai 625 019, Tamilnadu, India.
PG & Research Department of Physics, N.M.S.S.V.N. College, Madurai 625 019, Tamilnadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2017 Mar 15;175:51-60. doi: 10.1016/j.saa.2016.11.037. Epub 2016 Nov 24.
The most stable, optimized structure of the 2-amino-3-chloro-5-trifluoromethyl pyridine (ACTP) molecule was predicted by the density functional theory calculations using the B3LYP method with cc-pVQZ basis set. Antitumor activity of the ACTP molecule was evaluated by molecular docking analysis. The structural parameters and vibrational wavenumbers were calculated for the optimized molecular structure. The experimental and theoretical vibrational wavenumbers were assigned and compared. Ultraviolet-visible spectrum was simulated and validated experimentally. The molecular electrostatic potential surface was simulated. Frontier molecular orbitals and related molecular properties were computed and further density of states spectrum was simulated. The natural bond orbital analysis was also performed to confirm the bioactivity of the ACTP molecule. The molecular docking analysis reveals the better inhibitory nature of the ACTP molecule against the colony-stimulating factor 1 (CSF1) gene which causes tenosynovial giant-cell tumor. Hence, the ACTP molecule can act as a potential inhibitor against tenosynovial giant-cell tumor.
采用密度泛函理论（DFT）中的 B3LYP 方法和 cc-pVQZ 基组，预测了 2-氨基-3-氯-5-三氟甲基吡啶（ACTP）分子的最稳定、最优化结构。通过分子对接分析评估了 ACTP 分子的抗肿瘤活性。计算了优化分子结构的结构参数和振动波数。对实验和理论振动波数进行了归属和比较。模拟并实验验证了紫外可见光谱。模拟了分子静电势表面。计算了前沿分子轨道和相关分子性质，并进一步模拟了态密度谱。还进行了自然键轨道分析以证实 ACTP 分子的生物活性。分子对接分析表明，ACTP 分子对导致腱鞘巨细胞瘤的集落刺激因子 1（CSF1）基因具有更好的抑制特性。因此，ACTP 分子可以作为一种潜在的抑制物来对抗腱鞘巨细胞瘤。
