Design, synthesis of 1,2,4-triazine derivatives as antidepressant and antioxidant agents: In vitro, in vivo and in silico studies

“Synergistic Innovation: Crafting Indazole Derivatives for Advanced Anticancer, Antioxidant, and Antimicrobial Efficacy through Integrative Design and Holistic Evaluation”

“…MD simulation studies [55] for the top hit compounds (6 b, 6 c, and 6 d) were carried out to investigate the stability of the docked complexes with the protein. The simulation was conducted for 20 ns, [75] and numerous trajectories were studied, including RMSD, Rg, RMSF, and H-bonding interactions between ligand and protein (Figure 12).…”

“…These tools assisted in interpreting the results of the docking experiments, aiding in the identification of potential binding sites and interactions between ligands and target proteins. [80,81] Molecular Dynamics (MD) Simulation MD simulation tests were done using a similar approach as Pal et al, [55] indicated by the WebGRO web server to investigate the conformational stability of the top-docked drugs and receptor complex. The first step is to use PyMOL viewer to extract the PDB format of the docked complex (protein-ligand complex).…”

“…[54] These analyses provide a holistic understanding of the compounds' potential suitability as pharmaceutical agents. Moreover, molecular docking and molecular dynamic simulation studies [55] were executed to forecast the binding conformations of the ligands within the binding site of the target protein and suggested the stability of the most active compounds at the target protein's binding site. This effort to comprehend the binding properties assumes paramount significance in the domain of drug design, furnishing invaluable insights into fundamental biochemical processes.…”

Synthesis, Reactivity, and Anticancer Activity Evaluation of 4‐Amino‐3‐Mercapto‐6‐Methyl‐1,2,4‐Triazin‐5(4H)‐One Derivatives

“…1,2,4-Triazine is a nitrogen heterocyclic system that is among the well-documented class of compounds, and a wide variety of synthetic approaches can be taken to prepare its derivatives. 1,2,4-Triazine and its derivatives have been found to display a remarkably broad spectrum of biological activities, [1][2][3] involving antimicrobial, [4][5][6][7][8][9][10] antibacterial, [11] antifungal, [12][13][14][15] antioxidants, [16] anticancer, [17][18][19][20][21] anti-inflammatory, [22][23][24][25][26][27][28][29][30][31][32] antimalarial, [33][34][35][36][37][38][39] α-glucosidase inhibition, [40] antiproliferative, [41][42][43][44][45][46][47] antidepressant, [48] a...…”

“…1,2,4‐Triazine is a nitrogen heterocyclic system that is among the well‐documented class of compounds, and a wide variety of synthetic approaches can be taken to prepare its derivatives. 1,2,4‐Triazine and its derivatives have been found to display a remarkably broad spectrum of biological activities, [1–3] involving antimicrobial, [4–10] antibacterial, [11] antifungal, [12–15] antioxidants, [16] anticancer, [17–21] anti‐inflammatory, [22–32] antimalarial, [33–39] α‐glucosidase inhibition, [40] antiproliferative, [41–47] antidepressant, [48] anticonvulsant, [49–58] antiviral, [59–66] and anti‐HIV [67–71] . The biological activities of 1,2,4‐triazines have also been shown to respond to minor changes in the compound's substituents [72] .…”