法匹拉韦与羟氯喹之间的相互作用及其联合用药评估：计算机模拟研究

Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations.

作者信息

Parlak Cemal, Alver Özgür, Ouma Cecil Naphtaly Moro, Rhyman Lydia, Ramasami Ponnadurai

机构信息

Department of Physics, Science Faculty, Ege University, Izmir, 35100 Turkey.

Department of Physics, Science Faculty, Eskisehir Technical University, Eskisehir, Turkey.

出版信息

Chem Zvesti. 2022;76(3):1471-1478. doi: 10.1007/s11696-021-01946-8. Epub 2021 Nov 2.

UNLABELLED

Hydroxychloroquine (HCQ) and favipiravir (FPV) are known to be effective antivirals, and there are reports about their use to fight the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) despite that these are not conclusive. The use of combined drugs is common in drug discovery, and thus, we investigated HCQ and FPV as a combined drug. The density functional theory method was used for the optimization of geometries, spectroscopic analysis and calculation of reactivity parameters. The quantum theory of atoms in molecules was applied to explain the nature of the hydrogen bonds and confirm the higher stability of the combined drug. We also evaluated the absorption, distribution, metabolism and excretion (ADME) parameters to assess their drug actions jointly using SwissADME. The preliminary findings of our theoretical study are promising for further investigations of more potent and selective antiviral drugs.

SUPPLEMENTARY INFORMATION

The online version contains supplementary material available at 10.1007/s11696-021-01946-8.

未标注

已知羟氯喹（HCQ）和法匹拉韦（FPV）是有效的抗病毒药物，尽管关于它们用于对抗严重急性呼吸综合征冠状病毒2（SARS-CoV-2）的报道尚无定论。联合用药在药物研发中很常见，因此，我们研究了HCQ和FPV作为联合药物的情况。采用密度泛函理论方法对几何结构进行优化、进行光谱分析并计算反应性参数。应用分子中的原子量子理论来解释氢键的性质并确认联合药物的更高稳定性。我们还使用SwissADME评估了吸收、分布、代谢和排泄（ADME）参数，以联合评估它们的药物作用。我们理论研究的初步结果对于进一步研究更有效和更具选择性的抗病毒药物很有前景。