Structural Analysis and Biological Activity Predictions of Some Organometallic Compounds

İzmirli M., Yakalı G., Sevinçek R., Barut Celepci D., Fırıncı E., Fırıncı R., ...More

5. Ulusal Kristalografi Kongresi, Samsun, Turkey, 17 - 19 May 2024, pp.1-5

  • Publication Type: Conference Paper / Summary Text
  • City: Samsun
  • Country: Turkey
  • Page Numbers: pp.1-5
  • Dokuz Eylül University Affiliated: Yes


Barbituric acid derivatives and their organometallic compounds have long been recognized for their pharmacological potential [1-2]. There exist numerous molecular compounds in our surroundings that significantly influence human health, ranging from pharmaceuticals to environmental pollutants [3-4]. Understanding the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of these compounds is crucial for assessing their effects on the human body. In the pursuit of developing new drugs, accurate knowledge of molecular structure is essential, achieved by X-ray diffraction techniques. In this study, two barbituric acid-based ligands, namely 1,3-dimethyl-2,4,6-trioxo-hexahydro-pyrimidine-5-(2,6-dimethylphenylamino)methylene (HL1) and 1,3-dimethyl-2,4,6-trioxo-hexahydro-pyrimidine-5-(8-quinolylamino)methylene (HL2), along with their correspond-ing organometallic compounds, were investigated. The molecular and crystal structures of these compounds were determined using X-ray diffraction techniques. The X-ray diffraction studies revealed various coordination geometries around the metal center, ranging from distorted square-planar to distorted octahedral. Additionally, non-covalent interactions were examined in detail. Furthermore, predictive biological activity studies using PASS online software suggested promising activities for these compounds, including CYP2H substrate, cell adhesion molecule inhibitor, and nicotinic receptor antagonist. This comprehensive investigation sheds light on the potential pharmacological applications of barbituric acid derivatives and their organometallic complexes, offering insights for further drug development endeavors.