Abstract:
Azole frameworks serve as privileged scaffolds in the contemporary drug design paradigm owing to their unique physicochemical profile that promotes the development of highly selective, physiological benevolent chemotherapeutics. Several azole nuclei function as bioisostere in medicinal chemistry and prompt the development of tailored therapeutics for targeting the desired biological entities. Besides, the azole scaffold forms an integral part of advanced drug designing methodologies, such as target template in situ drug synthesis, which assists in the rapid identification of the hit molecules form a diverse pool of leads; and direct biomolecule-drug conjugation, along with bioorthogonal strategies that ensure localization, and superior target specificity of the directed therapeutic. Lastly, the structural diversity of the azole framework and highyielding click synthetic methods provide a comprehensive Structure- Activity Relationship (SAR) analysis for design optimization of the potential drug molecules by fine-tuning the placement of different substituents critical for the activity. Azoles are nitrogen, sulfur, and oxygen-containing compounds with a five-membered ring system that comprises thiadiazole, oxadiazole, triazole, imidazole, isoxazole, pyrazole, and other rings. Mainly known as antifungal agents, azole derivatives demonstrate many other biological properties including anti-diabetic, anti-inflammatory, and anticancer activities. Azoles also show a- glucosidase inhibition, which includes derivatives of thiadiazoles, oxadiazoles, triazoles, diamine-bridged coumarinyl oxadiazole conjugates with phenylenediamine, benzidine and 4,4'- oxydianiline linkers, and 5,6-diaryl- 1,2,4-triazine thiazoles. A new series of 1,3,4-oxadiazoles, 1,2,3-triazoles, pyrazoles and thiazoles have been synthesized and characterized by different spectroanalytical techniques. Fully characterized molecular structures were further studied by single-crystal X-ray diffraction where applicable. Density functional theory calculations at the B3LYP/6-31+G(d) level were performed to compare X-ray geometric parameters, molecular electrostatic potential (MEP), and frontier molecular orbital analyses of synthesized compounds. MEP analysis revealed that these compounds are nucleophilic. Moreover, the non-covalent interactions have been characterized using the NCI plot index. Frontier molecular orbitals (FMOs) analysis was performed for the evaluation of kinetic stability. All synthesized compounds were screened in vitro for different biological assays and diverse biological trends have been observed in different classes.
Page(s):
17-17
DOI:
DOI not available
Published:
Journal: 4th International Conference of Sciences “Revamped Scientific Outlook of 21st Century, 2025” , November 12,2025, Volume: 1, Issue: 1, Year: 2025