Developing organic chromophores with tailored optical properties is a key objective in material chemistry. In the present study, a dataset of 130 organic chromophores was used to build QSPR models for absorption and emission maxima using CORAL. The models were generated using SMILES derived descriptors optimised through Monte-Carlo method. The model stability was evaluated using non-identical data splits and multiple target functions IIC, CII, CCCP and correlation balance. The resulting models showed good predictive performance based on internal and external validation parameters such as R2, Q2, MAE and standard error. Among the developed models, A18 generated using the CCCP-based target function (TF-4) is the best model for absorption maxima with validation statistics of R2 = 0.8404, Q2 = 0.8261, MAE = 39.4, AvRm2 = 0.7703 and ΔRm2 = 0.1077. For emission maxima, F10 provided the best overall performance, giving R2 = 0.8332, Q = 0.8192, MAE = 32.4, AvRm2 = 0.7615 and ΔRm2 = 0.0019. These results confirm the predictive reliability of the SMILES-based CORAL models. Applicability domain assessment indicated that most of the compounds were within the reliable prediction range of the models. These results suggest that the proposed models can be used as a practical tool for estimating chromophores spectral properties and guiding the design of near-infrared materials.
Khushboo Chauhan, Anju Ranolia, Kiran et al.· Journal of Molecular Graphic...· 0 citations
AIMS
To find for lead compounds, efficiently defeating diabetes mellitus, prompted us to the synthesis of a new library of adamantane‑appended 1,2,3-triazole hybrid conjugates (AT1-AT18).
MATERIAL AND METHODS
The current synthesis of adamantane-appended 1,2,3-triazoles was performed by using Cu(I)-catalyzed azide-alkyne cycloaddition reaction. The hybrids were structurally characterized via 1H, 13C NMR, FTIR, and mass spectrometry. The hybrids were evaluated for their inhibitory potential for α-glucosidase enzyme, along with in silico activity, i.e., molecular docking, molecular dynamics simulations, and ADME (absorption, distribution, metabolism, and excretion).
RESULTS
Hybrid AT5 (IC50 5.5 ± 0.87 µM) showed maximum inhibition potential against α-glucosidase enzyme, which may be risen from the methyl substitution on phenyl ring. The results were compared with the reference, acarbose (IC50 13.5 ± 0.32 µM). The docking studies using PDB:3L4U revealed that the hybrid AT5 demonstrated a docking score -7.656, which was better than alkyne, i.e., -3.894. Ligand stability analysis explored by using molecular dynamics demonstrated the useful findings such as RMSD <2 Å, 0-2 H-bonds, for hybrid AT5, highlighting the stabilization contribution of triazole unit.
CONCLUSION
The hybrid AT5 may be used as potential lead compound after necessary structural modifications.
Aman Ragshaniya, V. Asati, Jayant Sindhu et al.· Future Medicinal Chemistry· 0 citations
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