Search

Industrial wastewater often consists of toxic chemicals and pollutants, which are extremely harmful to the environment. Heavy metals are toxic chemicals and considered one of the major hazards to the aquatic ecosystem. Analytical techniques, such as potentiometric methods, are some of the methods to detect heavy metals in wastewaters. In this work, the quantitative structure–property relationship (QSPR) was applied using a range of machine learning techniques to predict the stability constant (logβML) and potentiometric sensitivity (PSML) of 200 ligands in complexes with the heavy metal ions Cu2+, Cd2+, and Pb2+. In result, the logβML models developed for four ions showed good performance with square correlation coefficients (R2) ranging from 0.80 to 1.00 for the training and 0.72 to 0.85 for the test sets. Likewise, the PSML displayed acceptable performance with an R2 of 0.87 to 1.00 for the training and 0.73 to 0.95 for the test sets. By screening a virtual database of coumarin-like structures, several new ligands bearing the coumarin moiety were identified. Three of them, namely NEW02, NEW03, and NEW07, showed very good sensitivity and stability in the metal complexes. Subsequent quantum-chemical calculations, as well as physicochemical/toxicological profiling were performed to investigate their metal-binding ability and developability of the designed sensors. Finally, synthesis schemes are proposed to obtain these three ligands with major efficiency from simple resources. The three coumarins designed clearly demonstrated capability to be suitable as good florescent chemosensors towards heavy metals. Overall, the computational methods applied in this study showed a very good performance as useful tools for designing novel fluorescent probes and assessing their sensing abilities.

Supplemental material, sj-docx-2-npx-10.1177_1934578X221110660 for Pesticidal Activities of Callicarpa and Premna Essential Oils From Vietnam by Nguyen Huy Hung, Do Ngoc Dai, Truong Nguyen Cong, Nguyen Anh Dung, Le Duy Linh, Vo Van Hoa, Tran Thu Hien, Nguyen Thi Hong Chuong, Vu Thi Hien, Bui Van Nguyen and William N. Setzer in Natural Product Communications

Supplemental material, sj-docx-3-npx-10.1177_1934578X221110660 for Pesticidal Activities of Callicarpa and Premna Essential Oils From Vietnam by Nguyen Huy Hung, Do Ngoc Dai, Truong Nguyen Cong, Nguyen Anh Dung, Le Duy Linh, Vo Van Hoa, Tran Thu Hien, Nguyen Thi Hong Chuong, Vu Thi Hien, Bui Van Nguyen and William N. Setzer in Natural Product Communications

Supplemental material, sj-docx-1-npx-10.1177_1934578X221110660 for Pesticidal Activities of Callicarpa and Premna Essential Oils From Vietnam by Nguyen Huy Hung, Do Ngoc Dai, Truong Nguyen Cong, Nguyen Anh Dung, Le Duy Linh, Vo Van Hoa, Tran Thu Hien, Nguyen Thi Hong Chuong, Vu Thi Hien, Bui Van Nguyen and William N. Setzer in Natural Product Communications

N-terminal HSP90 inhibitors in development have had issues arising from heat shock response (HSR) induction and off-target effects. We sought to investigate the capacity of NCT-58, a rationally-synthesized C-terminal HSP90 inhibitor, to kill trastuzumab-resistant HER2-positive breast cancer stem-like cells. NCT-58 does not induce the HSR due to its targeting of the C-terminal region and elicits anti-tumor activity via the simultaneous downregulation of HER family members as well as inhibition of Akt phosphorylation. NCT-58 kills the rapidly proliferating bulk tumor cells as well as the breast cancer stem-like population, coinciding with significant reductions in stem/progenitor markers and pluripotent transcription factors. NCT-58 treatment suppressed growth and angiogenesis in a trastuzumab-resistant xenograft model, concomitant with downregulation of ICD-HER2 and HSF-1/HSP70/HSP90. These findings warrant further investigation of NCT-58 to address trastuzumab resistance in heterogeneous HER2-positive cancers.