Refat Moamen S, Sedayo Anas A, Sayqal Ali, Alharbi Arwa, Katouah Hanadi A, Abumelha Hana M, Alzahrani Seraj, Alkhatib Fatmah, Althagafi Ismail, El-Metwaly Nashwa
Department of Chemistry, Collage of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
Department of X-ray, Maternity and Children Hospital, Ministry of Health, Makkah, Saudi Arabia.
Inorg Chem Commun. 2021 Apr;126:108472. doi: 10.1016/j.inoche.2021.108472. Epub 2021 Jan 28.
The salt of Aurintricarboxylic acid (ATA) was utilized in this study to synthesize new alkaline earth metal ion complexes. The analytical results proposed the isolation of mononuclear (Sr&Ba) and binuclear complexes (Mg&Ca). These complexes were analyzed by available analytical and spectral techniques. The tetrahedral geometry was suggested for all complexes (SP) through bidentate binding mode of ligand with each central atom. UV-Vis spectra reveal the influence of L → M charge transfer and the estimated optical band gap mostly appeared close to that for known semiconductors. XRD, SEM and TEM studies were executed for new complexes and reflects the nano-crystallinity and homogeneous morphology. The structural forms of ATA and its complexes were optimized by DFT/B3LYP under 6-31G and LANL2DZ basis sets. The output files (log, chk &fchk) were visualized on program screen and according to numbering scheme, many physical features were obtained. It is worthy to note that, a virtual simulation for the inhibition affinity towards COVID-19 proteins as proactive study before the actual application, was done for ATA and its complexes. This was done in addition to drugs currently applied in curing (Hydroxychloroquine & Lopinavir), for comparison and recommendation. Drug-likeness parameters were obtained to evaluate the optimal pharmacokinetics to ensure efficacy. Furthermore, simulated inhibition for COVID-19 cell-growth, was conducted by MOE-docking module. The negative allosteric binding mode represents good inhibitory behavior of ATA, Ba(II)-ATA complex and Lopinavir only. All interaction outcomes of Hydroxychloroquine drug reflect unsuitability of this drug in treating COVID-19. On the other hand, there is optimism for ATA and Lopinvir behaviors in controlling COVID-19 proliferation.
本研究利用金精三羧酸（ATA）盐合成了新型碱土金属离子配合物。分析结果表明分离出了单核（Sr和Ba）和双核配合物（Mg和Ca）。这些配合物通过现有的分析和光谱技术进行了分析。通过配体与每个中心原子的双齿结合模式，推测所有配合物（SP）具有四面体几何结构。紫外可见光谱揭示了L→M电荷转移的影响，估计的光学带隙大多与已知半导体的相近。对新型配合物进行了XRD、SEM和TEM研究，反映了其纳米结晶性和均匀形态。在6-31G和LANL2DZ基组下，通过DFT/B3LYP对ATA及其配合物结构形式进行了优化。输出文件（log、chk和fchk）在程序屏幕上可视化，根据编号方案获得了许多物理特征。值得注意的是，在实际应用之前，对ATA及其配合物进行了针对COVID-19蛋白抑制亲和力的虚拟模拟作为前瞻性研究。除了目前用于治疗的药物（羟氯喹和洛匹那韦）外，还进行了此项研究以作比较和推荐用途。获得了类药参数以评估最佳药代动力学以确保疗效。此外，通过MOE对接模块对COVID-19细胞生长进行了模拟抑制。负变构结合模式仅代表ATA、Ba（II）-ATA配合物和洛匹那韦的良好抑制行为。羟氯喹药物的所有相互作用结果表明该药物不适用于治疗COVID-19。另一方面，ATA和洛匹那韦在控制COVID-19增殖方面的表现令人乐观。
