Aurintricarboxylic acid and its metal ion complexes in comparative virtual screening versus Lopinavir and Hydroxychloroquine in fighting COVID-19 pandemic: Synthesis and characterization

Moamen S Refat; Anas A Sedayo; Ali Sayqal; Arwa Alharbi; Hanadi A Katouah; Hana M Abumelha; Seraj Alzahrani; Fatmah Alkhatib; Ismail Althagafi; Nashwa El-Metwaly

doi:10.1016/j.inoche.2021.108472

Aurintricarboxylic acid and its metal ion complexes in comparative virtual screening versus Lopinavir and Hydroxychloroquine in fighting COVID-19 pandemic: Synthesis and characterization

Inorg Chem Commun. 2021 Apr:126:108472. doi: 10.1016/j.inoche.2021.108472. Epub 2021 Jan 28.

Authors

Affiliations

¹ Department of Chemistry, Collage of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
² Department of X-ray, Maternity and Children Hospital, Ministry of Health, Makkah, Saudi Arabia.
³ Department of Chemistry, Faculty of Applied Science, Umm Al-Qura University, Makkah, Saudi Arabia.
⁴ Department of Chemistry, Faculty of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia.
⁵ Department of Chemistry, College of Science, Taibah University, Saudi Arabia.
⁶ Department of Chemistry, Faculty of Science, Mansoura University, Mansoura, Egypt.

Abstract

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⁺²&Ba⁺²) and binuclear complexes (Mg⁺²&Ca⁺²). These complexes were analyzed by available analytical and spectral techniques. The tetrahedral geometry was suggested for all complexes (SP³) 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.

Keywords: ATA and its Alkaline earth metal complexes; Spectroscopy; Synthesis; Virtual study in treating COVID-19.