Synthesis, Biological and In Silico Studies of a Tripodal Schiff Base Derived from 2,4,6-Triamino-1,3,5-triazine and Its Trinuclear Dy(III), Er(III), and Gd(III) Salen Capped Complexes

Abstract

A tripodal Schiff base ligand, 2,4,6-Tris(4-carboxybenzimino)-1,3,5-triazine (MT) and its trinuclear Dy(III), Er(III), and Gd(III) complexes were synthesized. These were characterized using UV-visible, IR, 1H, and 13C NMR spectroscopies, elemental analysis, and molar conductivity measurements. The spectral studies indicate that the ligand is hexadentate and coordinates to the Ln(III) ions through the oxygen atoms of the carboxylic group. The trinuclear complexes were characterized as being bridged by carboxylate anions to the Dy(III), Er(III), and Gd(III) salen centers and displaying a coordination number of six. Biological studies revealed that MT is more active against the test micro-organisms relative to the trinuclear complexes. Acute toxicity studies revealed that MT is safe and has a wide range of effective doses (ED50). In vivo antimalarial studies indicate that MT could serve as an effective antimalarial agent since it has parasitemia inhibition of 84.02% at 50 mg/kg and 65.81% at 25 mg/kg, close to the value (87.22%) of the standard drug—Artesunate. Molecular docking simulation studies on the compounds against SARS-CoV-2 (6Y84) and E. coli DNA gyrase (5MMN) revealed effective binding interactions through multiple bonding modes. The binding energy calculated for Er(III)MT-6Y84 and Er(III)MT-5MMN complexes showed active molecules with the ability to inhibit SARS-CoV-2 and E. coli DNA gyrase.

Experimental and theoretical study of novel amino‐functionalized P(V) coordination compounds suggested as inhibitor of MProof SARS‐COV‐2 by molecular docking study

“…In comparison, a molecular docking simulation study on some Salen complexes against SARS-CoV-2 (6Y84) shows the binding affinity around À7.5 kcal mol À1 . [66] This result is almost similar to those obtained in this work, especially for the complex 1, which can suggest a suitable inhibitory ability against coronavirus for some of amino-functionalized P(V) coordination compounds competing with other compounds under investigation as anti-CoV-2 such as Salen metal complexes.…”

“…These such complexes have been recently received attention due to their catalytic, magnetic, electric, luminescence and fluorescence properties and also, for their biomedical applications such as anticancer, antibacterial, antimicrobial and antiviral. [62][63][64][65][66] In the first comparison, the AIM and NBO analyses results are considered. The charge density analysis for 1-3 shows the values of ρ(r) (around +0.073 a.u.)…”

“…These such complexes have been recently received attention due to their catalytic, magnetic, electric, luminescence and fluorescence properties and also, for their biomedical applications such as anticancer, antibacterial, antimicrobial and antiviral. [ 62–66 ]…”

Synthesis, structural and theoretical studies on new morpholino acetamide ligand and rare earth metal complexes and corrosion Inhibition Effect

“…The third feature, the absorption band due to the carbonyl oxygen of amide was showed at 1677 cm −1 in the ligand. But, In the complexes, this band shifted to frequencies about 11-15 cm −1 indicating an H-bond between the ligand and the carbonyl C=O with the NH proton [12].…”

“…Furthermore, lanthanides play an intriguing, but poorly understood, biological role as trace components in living organisms. [12] The chemistry of lanthanide coordination has gotten a lot of attention recently. Their unique and unusual molecular structures can be used in a range of techniques, including biological research, catalysis, luminescence, and magnetism, demonstrating the importance and potential utility of this eld of study.…”