TY  - JOUR
T1  - Investigation of Aldose Reductase Inhibitory Potential by Theoretical and Computational Analysis of 2-((4-fluorobenzyl)thio)-6-(4-methoxyphenyl)Imidazo[2,1-b][1,3,4]Thiadiazol
AU  - Çimen, Efdal
PY  - 2025
DA  - November
Y2  - 2025
DO  - 10.32571/ijct.1763650
JF  - International Journal of Chemistry and Technology
JO  - Int. J. Chem. Technol.
PB  - Rabia ACEMİOĞLU
WT  - DergiPark
SN  - 2602-277X
SP  - 209
EP  - 225
VL  - 9
IS  - 2
LA  - en
AB  - In this study, the structural and biological properties of 2-((4-fluorobenzyl)thio)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole were investigated in detail using theoretical and computational methods. Within the scope of the calculations, the molecule’s natural bond orbital analysis, molecular electrostatic potential surface mapping, nonlinear optical properties, highest occupied molecular orbital and lowest unoccupied molecular orbital energy levels, optimized molecular geometry, and Mulliken atomic charge distribution were obtained in detail using the PBEPBE and B3LYP methods with the 6-31G(d,p) basis set. The biological activity of the molecule was investigated by molecular docking on the crystal structures of the aldose reductase enzymes 4ICC and 4IGS. Docking results revealed binding energies of -9.50 kcal/mol for 4ICC and -10.00 kcal/mol for 4IGS, demonstrating a strong inhibitory effect, particularly against the 4IGS structure. Absorption, Distribution, Metabolism, Excretion, and Toxicity analyses demonstrated that the molecule conforms to Lipinski's rules and has high oral bioavailability. The results suggest that FTMT is structurally stable, biologically active, and a potential therapeutic candidate, particularly for diabetes-related diseases.
KW  - Natural bond orbital
KW  - nonlinear optical properties
KW  - molecular docking
KW  - mulliken atomic charge
KW  - molecular electrostatic potential surface mapping
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UR  - https://doi.org/10.32571/ijct.1763650
L1  - https://dergipark.org.tr/en/download/article-file/5148111
ER  -