Single crystal structure feature and quantum mechanical studies of a new binuclear Bi (III) complex and its activity against Helicobacter pylori

A new Bi (III) coordination compound formulated as [Bi2 (mu-ox)(dipic)2 (taa)4].2H2O (1) where ox2-= oxalato, dipic2-= pyridine 2,6-dicarboxylato and taa = thiourea has been synthesized. Single-crystal X-ray diffraction (SC-XRD) analysis has been carried out to determine the structure of the complex. From SC-XRD data, it was found that complex 1 is a di-nuclear compound and the title complex crystallizes in a triclinic system with space group P-1. The coordination around of Bi (III) center is distorted pentagonal-bipyramidal. Hirshfeld surface (HS) and two-dimensional fingerprint analysis were performed to investigate the interactions between the complex and the crystallized water molecules. The results showed that the O...H bonds are decisive with a contribution portion of 35.7 %. Indeed, quantum mechanical studies were performed to understand effective factors on the stability of complex 1. Complex 1 was assessed as a drug against three standard laboratory strains (26695, B128, and 251) of Helicobacter pylori (H. pylori). The results showed that the complex had excellent activity against the bacterium Helicobacter pylori with MIC = 8.84 mu M.

Automated summary

A new Bi(III) coordination compound, [Bi2(mu-ox)(dipic)2(taa)4].2H2O (1), has been synthesized and its structure was determined by SC-XRD analysis. The compound exhibits a di-nuclear structure with a distorted pentagonal-bipyramidal coordination environment around the Bi(III) center. Interaction analysis between the complex and the crystallized water molecules using Hirshfeld surface and two-dimensional fingerprint analysis revealed the significant contribution of O...H bonds. Quantum mechanical studies were conducted to understand the stability of the complex, which showed excellent antibacterial activity against Helicobacter pylori.