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

Abstract

• ● A new compound of Bi (III) has been synthesized. • ● The title complex crystallizes in a triclinic system with space group P-1. • ● Quantum mechanical studies were performed on the complex 1. • ● Complex 1 was assessed as a drug against three standard laboratory strains of H. pylori. • ● The complex showed excellent activity against H. pylori with MIC = 8.84 μM. A new Bi (III) coordination compound formulated as [Bi 2 (µ-ox)(dipic) 2 (taa) 4 ].2H 2 O ( 1 ) where ox 2- = oxalato, dipic 2- = 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 μM.