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Interpretable Deep-Learning p Prediction for Small Molecule Drugs via Atomic Sensitivity Analysis.
J Chem Inf Model
January 2025
Department of Chemical and Physical Biology, Vanderbilt University, Nashville, Tennessee 37232, United States.
Machine learning (ML) models now play a crucial role in predicting properties essential to drug development, such as a drug's logscale acid-dissociation constant (p). Despite recent architectural advances, these models often generalize poorly to novel compounds due to a scarcity of ground-truth data. Further, these models lack interpretability.
View Article and Find Full Text PDFDissociation of Macromolecules in Laser-Heated Droplets Monitored by CD-MS.
Anal Chem
January 2025
Department of Chemistry, Indiana University, 800 Kirkwood Avenue, Bloomington, Indiana 47401, United States.
Charge detection mass spectrometry (CD-MS) is used to monitor the dissociation of large (300 kDa to 20 MDa) protein complexes in droplets heated with a 10.6 μm CO laser. In this approach, electrospray ionization (ESI) is used to produce charged droplets containing macromolecular complexes.
View Article and Find Full Text PDFα-Tocopherol and Trolox as Effective Natural Additives for Polyurethane Foams: A DFT and Experimental Study.
Molecules
December 2024
Institute of Chemistry, University of Miskolc, 3515 Miskolc-Egyetemváros, Hungary.
In this work, α-tocopherol and trolox were studied as compounds that have high biological activity. α-Tocopherol is considered a food additive because the refining process of vegetable oils causes the depletion of this vitamin, and thus, its inclusion is required to keep them from oxidizing. Computational tools have determined the antioxidant activity of these additives.
View Article and Find Full Text PDFThe scavenging mechanism of hydrazone compounds towards HOO˙ and CHOO˙ radicals: a computational mechanistic and kinetic study.
RSC Adv
January 2025
Department of Chemistry and Biochemistry, Thapar Institute of Engineering and Technology Patiala-147004 Punjab India
Article Synopsis
- A study explored the antioxidant activity of six hydrazone compounds against HOO˙ and CHOO˙ radicals using DFT methods, focusing on three mechanisms: HAT, SETPT, and SPLET.
- Compound 2 was found to have the highest scavenging rate constants for both radicals, with significant activity in the gas phase as well as in aqueous solutions.
- Overall, compound 2 demonstrates potential as an effective antioxidant, outperforming some commonly known antioxidants in scavenging activities within physiological environments.
LC-MS/MS analysis of surface and lysate N-glycans of CHO-K1 cells: Structure, relative quantity, and absolute quantity.
J Chromatogr B Analyt Technol Biomed Life Sci
December 2024
Biotherapeutics and Glycomics Laboratory, College of Pharmacy, Chung-Ang University, 84 Heukseok-ro, Dongjak-gu, Seoul 06974, Republic of Korea; Department of Global Innovative Drugs, Graduate School of Chung-Ang University, 84 Heukseok-ro, Dongjak-gu, Seoul 06974, Republic of Korea. Electronic address:
Chinese hamster ovary (CHO)-K1 cells are widely used in biomedical research relevant to cancer, toxicity screening, and viruses, as well as in the production of recombinant proteins for biopharmaceuticals. In this study, liquid chromatography (LC)-electrospray ionization (ESI)-higher energy collisional dissociation (HCD)-tandem mass spectrometry (MS/MS) was used to characterize the surface and lysate N-glycans of CHO-K1 cells and analyze their structures. The relative quantity (%) of each N-glycan and absolute quantity (pmol) of total N-glycans were also obtained.
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