Department of Physics, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran.
Department of Biology, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran.
J Mol Model. 2022 Oct 11;28(11):350. doi: 10.1007/s00894-022-05340-3.
Structural, optoelectronic, and biological properties of tetrahydroaltersolanol (CHO) and fluorinated derivatives are calculated using density functional theory (DFT) and molecular docking approaches. It is shown that the pure CHO molecule has a direct HOMO-LUMO energy gap about 3.1 eV. The substitution of F atom at A category decreases the electronic energy gap, while it is constant at B category. In A category, the behavior of the pure molecule changed from insulator to semiconductor with various substitution of F atom. The electronic properties were depended on the F sites in the pure molecule. The molecular electrical transport properties and charge-transfer possibilities increase with decreasing energy gap. The pure CHO molecule with high energy gap has low chemical reactivity and substitution of F atom at considered molecule increases chemical reactivity. Obtained results show that F-O bonds in trifurcation bonds of CHO(F14), CHO(F16), and CHO(F17) molecules play a key role in confronting with COVID-19, HIV, and HTLV proteases, respectively. Optical spectra, such as the dielectric functions, electron energy-loss spectroscopy, refractive index, extinction coefficient, and reflection spectra show that fluorinated derivatives of CHO at B category can be used in the new drugs.
使用密度泛函理论（DFT）和分子对接方法计算了四氢阿尔特索兰醇（CHO）和氟化衍生物的结构、光电和生物性质。结果表明，纯 CHO 分子的 HOMO-LUMO 能隙约为 3.1eV。A 类中 F 原子的取代降低了电子能隙，而 B 类中则保持不变。在 A 类中，纯分子的行为从绝缘体变为半导体，F 原子的各种取代方式都有所改变。电子性质取决于纯分子中 F 原子的位置。随着能隙的减小，分子的电输运性质和电荷转移可能性增加。具有高能隙的纯 CHO 分子具有低的化学反应性，而考虑的分子中 F 原子的取代增加了化学反应性。研究结果表明，CHO（F14）、CHO（F16）和 CHO（F17）分子三分叉键上的 F-O 键在对抗 COVID-19、HIV 和 HTLV 蛋白酶方面发挥着关键作用。光学谱，如介电函数、电子能量损失谱、折射率、消光系数和反射谱表明，CHO 的氟化衍生物在 B 类中可以用于新型药物。
