Synthesis of Chromone‐Linked 1,2,3‐Triazole Conjugates via Click Chemistry: Molecular Docking, In Silico ADMET Analysis, and In Vitro Antimicrobial Evaluation
TL;DR
Ten chromone‐1,2,3‐triazole conjugates were identified, and their efficacy against bacteria was evaluated employing molecular docking analysis towards the active sites of β‐ketoacyl‐ACP synthase III (KAS III) enzymes from Staphylococcus aureus and Escherichia coli, supporting their antimicrobial potential.
Abstract
Infectious diseases and rising antibiotic resistance have intensified the search for effective antimicrobial compounds. In this study, ten chromone‐1,2,3‐triazole conjugates 8a–j were identified, and their efficacy against bacteria was evaluated employing molecular docking analysis towards the active sites of β‐ketoacyl‐ACP synthase III (KAS III) enzymes from Staphylococcus aureus (PDB ID: 4XWA) and Escherichia coli (PDB ID: 1MZS) enzyme that supports innovative structure‐based drug design strategies. Chromone‐1,2,3‐triazole conjugates 8a–d were synthesized via click chemistry using aromatic azides 7a–d , sodium ascorbate, and copper sulphate. All the newly synthesized compounds were fully characterized by 1 H‐NMR, 13 C‐NMR, and HRMS, with conjugates 8a and 8b further structurally characterized by single‐crystal x‐ray diffraction. Furthermore, SwissADME analysis revealed favourable drug‐likeness and ADMET properties, supporting their antimicrobial potential. The antimicrobial activity of the synthesized conjugates 8a , 8b , 8c , and 8d was tested. Moreover, among all the synthesized compounds, the growth inhibition ranged from 30 to 80 ppm against S . aureus (MTCC737) and from 40 to 80 ppm against E . coli (MTCC443).