Tuberculosis remains a major global health burden, highlighting the urgent need for new therapeutic agents with improved efficacy and safety. In this study, a series of vanillin-derived biphenyl ether analogues inspired by the nimesulide scaffold was designed and synthesized as multifunctional candidates targeting tube...
S. R., V. B. Hacholli, Ł. Szeleszczuk et al.· Indonesian Journal of Chemis...· 0 citations
These findings suggest that the commonly applied TPSA threshold of 90 Å2 may be overly lenient, and experimentally grounded rules offer a practical framework for the early-stage design of CNS leads.
S. Tiwari, Katarzyna Mądra-Gackowska, Marcin Gackowski et al.· Pharmaceutics· 0 citations
3D conformer descriptors provided limited incremental value and no scaffold-robust advantage over well-curated 2D molecular representations for BBB permeability predictions, highlighting the central role of desolvation in BBB permeability predictions.
S. Tiwari, Katarzyna Mądra-Gackowska, Marcin Gackowski et al.· Pharmaceutics· 0 citations
The growing demand for efficient energy conversion and advanced optoelectronic devices has driven extensive research into multifunctional materials with tunable physical properties. In this work, we present a comprehensive first-principles investigation of cubic perovskites ZnAgX3 (X = F, Cl, Br) using density function...
Ł. Szeleszczuk, Katarzyna Mądra-Gackowska, Marcin Gackowski· Physica Scripta· 0 citations
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