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
Background/Objectives: Rules for predicting blood–brain barrier (BBB) permeability, including the CNS multiparameter optimization (CNS MPO) score, Lipinski’s Rule of Five, and Veber’s rules, were developed using relatively limited datasets and have not been systematically re-evaluated using modern large-scale experimen...
S. Tiwari, Katarzyna Mądra-Gackowska, Marcin Gackowski et al.· Pharmaceutics· 0 citations
Background/Objectives: Predicting blood–brain barrier (BBB) permeability remains a major challenge in central nervous system (CNS) drug discovery. Three-dimensional (3D) conformer-derived molecular descriptors are often proposed as improvements over conventional two-dimensional (2D) topological representations; however...
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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