Almalki Samira A, Bawazeer Tahani M, Asghar Basim, Alharbi Arwa, Aljohani Meshari M, Khalifa Mohamed E, El-Metwaly Nashwa
Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
Department of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah, Saudi Arabia.
J Mol Struct. 2021 Nov 15;1244:130961. doi: 10.1016/j.molstruc.2021.130961. Epub 2021 Jun 24.
Two thiazole-based complexes were prepared from Co(II) and Cu(II) ions. The new ligand and its complexes were fully characterized by analytical and spectral techniques. The ligand behaved as a neutral tridentate in its keto-form towards the metals O(8), O(10) and O(18) atoms. This was suggested based on the lower shift of υ(CH[bond, double bond]O), υ(C[bond, double bond]O) and υ(C-O) vibrations. The electronic transitions in Co(II)-HL and Cu(II)-HL complexes displayed - transitions which belong to T→A(F) & T(F)→T (P) and Eg →Tg, in the two complexes, respectively. ESR spectrum of Cu(II)-HL complex displayed g-factor by the following order; g(2.1740)>g(2.0935)>2.0023, which agrees with octahedral geometry. The geometry optimization was executed by DFT/B3LYP method under valence double zeta polarized basis set (6-31G*), to confirm the structural forms and the mode of bonding. The orientation and the charges of O(8), O(10) and O(18) atoms, support the coordination of the ligand in its keto-form with the metal ions. Pharmacophore profiles were obtained regarding thiazole ligand and other recommended drugs (arbidol, avigan and idoxuridine) that used in treatment protocol of COVID-19 pandemic. Also, query was run in MolPort-library to obtain antiviral analogues, to broaden the search for an effective treatment. Three analogues were obtained for arbidol, avigan and idoxuridine drugs, which have the following numbers; MolPort-047-605-644, MolPort-004-768-508 and MolPort-028-750-709, respectively. Moreover, molecular docking was carried out to obtain all interaction details and rank the efficiency of thiazole compound versus the three antivirals in their interaction with the two COVID-19 proteins. The outcomes suggested the significant antiviral activity of idoxuridine and thiazole (enol-form), which not reach to eliminate the pandemic exactly. While, arbidol and avigan did not have an effective antiviral role, although they still used in COVID-19 treatment protocol.
由钴（II）和铜（II）离子制备了两种基于噻唑的配合物。通过分析和光谱技术对新配体及其配合物进行了全面表征。该配体在其酮式结构中对金属以O(8)、O(10)和O(18)原子表现为中性三齿配体。这是基于υ(CH[双键]O)、υ(C[双键]O)和υ(C - O)振动的较低位移得出的。Co(II)-HL和Cu(II)-HL配合物中的电子跃迁分别显示出属于T→A(F) & T(F)→T (P)和Eg →Tg的跃迁。Cu(II)-HL配合物的电子顺磁共振谱显示g因子按以下顺序排列；g(2.1740)>g(2.0935)>2.0023，这与八面体几何结构相符。在价层双ζ极化基组（6 - 31G*）下通过DFT/B3LYP方法进行几何优化，以确认结构形式和键合模式。O(8)、O(10)和O(18)原子的取向和电荷支持配体以其酮式结构与金属离子配位。获得了关于噻唑配体以及用于COVID - 19大流行治疗方案的其他推荐药物（阿比多尔、阿维甘和碘苷）的药效团图谱。此外，在MolPort库中进行查询以获得抗病毒类似物，以扩大对有效治疗方法的搜索。分别为阿比多尔、阿维甘和碘苷药物获得了三种类似物，其编号如下；MolPort - 047 - 605 - 644、MolPort - 004 - 768 - 508和MolPort - 028 - 750 - 709。此外，进行了分子对接以获得所有相互作用细节，并对噻唑化合物与三种抗病毒药物在与两种COVID - 19蛋白相互作用中的效率进行排名。结果表明碘苷和噻唑（烯醇式）具有显著的抗病毒活性，但不能完全消除大流行。而阿比多尔和阿维甘没有有效的抗病毒作用，尽管它们仍用于COVID - 19治疗方案中。
