Potent heteroaromatic hydrazone based 1,2,4-triazine motifs: synthesis, anti-oxidant activity, cholinesterase inhibition, quantum chemical and molecular docking studies

Synthesis, investigation of the crystal structure, DFT calculations, and in silico medicinal potential of hydrazono- and aminomethylene substituted pyrazolidine-3,5-diones as potential anticancer scaffolds

“…This greatly expedites the drug development process by providing guidance for compounds with high binding scores and therapeutic potential. 66–68…”

Solid Phase Synthesis, DFT Calculations, Molecular Docking, and Biological Studies of Symmetrical N2,N4,N6-Trisubstituted-1,3,5-triazines

“…Thus, the red region indicates a negatively charged and relatively weak electrostatic potential, while the blue region signifies a positively charged and strongly electrostatic potential. The blue region is indicative of a nucleophilic center, while the red region represents an electrophilic center. , …”

“…The blue region is indicative of a nucleophilic center, while the red region represents an electrophilic center. 44,45 The electrostatic potential analysis of compounds S1−S8 is illustrated in Figure 10. These compounds underwent a comprehensive 3D MEP analysis using the B3LYP/6-31G(d) functional.…”

New Pyrimidinone Bearing Aminomethylenes and Schiff Bases as Potent Antioxidant, Antibacterial, SARS-CoV-2, and COVID-19 Main Protease MPro Inhibitors: Design, Synthesis, Bioactivities, and Computational Studies

“…Moreover, pyrimidines may act as effective electron donors, thus neutralizing harmful free radicals and preventing oxidative stress-induced damage. , While further research is needed, pyrimidines hold promise as a valuable agent in combating oxidative stress-related diseases and promoting overall cellular health . Moreover, NO scavenging is crucial for maintaining proper physiological balance; NOS enzymes play a key role in NO production, and their dysregulation can contribute to various diseases. , Effective scavenging of NO helps regulate its levels and prevent associated pathological conditions . The DPPH antioxidant potential of pyrimidines has also been significantly explored. , Through their structural features and electron-donating abilities, pyrimidines can effectively neutralize DPPH radicals, highlighting their promising role as antioxidant agents with potential applications in health and medicine .…”

“… 21 Moreover, NO scavenging is crucial for maintaining proper physiological balance; NOS enzymes play a key role in NO production, and their dysregulation can contribute to various diseases. 22 , 23 Effective scavenging of NO helps regulate its levels and prevent associated pathological conditions. 24 The DPPH antioxidant potential of pyrimidines has also been significantly explored.…”