Future medicinal chemistry · 2026
Novel coumarin-1,2,3-triazole-isatin hybrids: design, synthesis, in-vitro, in-silico and SAR study for antimicrobial activity and α-glucosidase inhibition.
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Mansi, Yadav Shilpa, Priyanshu, Chanana Pratibha, Khanna Pankaj, Bhutani Charu, Khanna Leena
Аннотация
AIM: The present study aims to design and synthesise novel Coumarin-1,2,3-Triazole-Isatin hybrids (9a-l) and evaluate their dual biological potential as antimicrobials and α-Glucosidase Inhibitors.
MATERIALS AND METHODS: The series was synthesized using CuAAC Click chemistry and characterized using NMR and HRMS techniques. In vitro antimicrobial and antidiabetic potentials were evaluated against B. subtilis, L. rhamnosus, E. coli, and C. albicans, and α-glucosidase enzyme, respectively. Additionally, in silico studies against DNA gyrase of E. coli (PDB ID: 1KZN), C. albicans (PDB ID: 1IYL), and (PDB ID: 3AJ7) were performed using molecular docking, MD simulation, and DFT methods.
RESULTS AND DISCUSSION: The synthesized hybrids have shown significant antimicrobial activity; 9a was found best against B. subtilis (MIC = 2.32 μM). SAR analysis indicated the influence of chain length and substituent type on antimicrobial activity; however, n = 4 and X = Br was found most effective against each microbial strain. The antimicrobial action of 9b and 9h against B.subtilis was validated via SEM, showing bacterial cell wall disruption. 9j showed strongest antidiabetic potential (IC50 = 515.40 µM), comparable to acarbose (IC50= 425.94µM). Lastly, 100 ns MD simulations validated both in silico and in vitro findings by confirming the stability of protein-ligand complexes.
MATERIALS AND METHODS: The series was synthesized using CuAAC Click chemistry and characterized using NMR and HRMS techniques. In vitro antimicrobial and antidiabetic potentials were evaluated against B. subtilis, L. rhamnosus, E. coli, and C. albicans, and α-glucosidase enzyme, respectively. Additionally, in silico studies against DNA gyrase of E. coli (PDB ID: 1KZN), C. albicans (PDB ID: 1IYL), and (PDB ID: 3AJ7) were performed using molecular docking, MD simulation, and DFT methods.
RESULTS AND DISCUSSION: The synthesized hybrids have shown significant antimicrobial activity; 9a was found best against B. subtilis (MIC = 2.32 μM). SAR analysis indicated the influence of chain length and substituent type on antimicrobial activity; however, n = 4 and X = Br was found most effective against each microbial strain. The antimicrobial action of 9b and 9h against B.subtilis was validated via SEM, showing bacterial cell wall disruption. 9j showed strongest antidiabetic potential (IC50 = 515.40 µM), comparable to acarbose (IC50= 425.94µM). Lastly, 100 ns MD simulations validated both in silico and in vitro findings by confirming the stability of protein-ligand complexes.