Akademik Veri Yönetim Sistemi
5. Ulusal Kristalografi Kongresi, Samsun, Türkiye, 17 - 19 Mayıs 2024, ss.1-5
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.