Molecular docking is widely used to predict cyclodextrin host–guest structures, yet its ability to reproduce the directional orientation of asymmetric guests within the β-cyclodextrin (β-CD) cavity has rarely been evaluated systematically. Here, 20 crystallographically characterized 1:1 β-CD complexes containing asymme...
E. Napiórkowska, Konrad Adam Michalik, Ł. Szeleszczuk· Molecules· 0 citations
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
Despite advances in oncology, cancer remains a leading cause of mortality worldwide, and both μ-opioid receptor (MOR) and dopamine D2 receptor (D2R) signaling have been implicated in the regulation of tumor proliferation, survival, and progression, positioning them as attractive targets for multifunctional anticancer s...
Krystian Małek, Adrian Górski, Ł. Szeleszczuk et al.· Molecules· 0 citations
Simple Summary Nanomedicine uses extremely small carriers to transport anticancer drugs through the body and, in principle, deliver them more selectively to tumors. Although many such systems perform very well in laboratory experiments and animal studies, only a limited number have produced clear and lasting benefits f...
Julia D. Jankowska, Ł. Szeleszczuk, D. M. Pisklak· Biology· 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
Overall, these technologies show meaningful potential to shorten development time and improve treatment safety, although further prospective validation is required before realizing this potential at scale.
Priya Sharma, S. Tiwari, Nokeun Park et al.· International Journal of Mol...· 0 citations
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