Probing Protein Conformation Destabilization in Sterile Liquid Formulations through the Formation of 3,4-Dihydroxyphenylalanine

Mozziconacci, Olivier; Subelzú, Natalia; Schöneich, Christian; Liu, Yong; Abend, Andreas; Wuelfing, W. Peter

doi:10.1021/acs.molpharmaceut.0c00554

Cited by 2 publications

(1 citation statement)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The traditional nitro-compounds such as trinitrotoluene ( TNT ), 1,3,5-trinitroperhydro-1,3,5-triazine ( RDX ), and 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane ( HMX ) have been revealed so many properties since they were first utilized because of their unique structures. − Numerous scholars have made great efforts in the study of material composition, especially dedicated to discover the relationship between properties and structure. − The structural mechanism of fluorescent materials and the interpretation of specific structures of optical materials currently involved in many fields, such as single-molecule fluorescent probes in proteins , and small molecule fluorescent chemical sensors, − have also been given to a series of possible conformational interpretations have been proposed. It provides a valuable implementation method for the structural identification of materials in the search for matrix materials with low excited states.…”

Section: Introductionmentioning

confidence: 99%

Exploration for the Optical Properties and Fluorescent Prediction of Nitrotriazole and Nitrofurazan: First-Principles and TD-DFT Calculations

et al. 2022

View full text Add to dashboard Cite

High-energy materials containing azole and furazan have revealed numerous properties; however, the underlying optical properties need to be solved. Meanwhile, the uncertainty for the choice of fluorescent matrix materials and the flexible situational conditions prompted us to estimate the optical and fluorescent properties of 5,5′-dinitro-2 H ,2 H ′-3,3′-bi-1,2,4-triazole ( DNBT ), 4,4′-dinitroazolefurazan ( DNAF ), and 4,4′-dinitro-3,3′-4,3′-ter-1,2,5-oxadiazole ( DNTO ). The first-principles calculation with improved dispersion correction terms and time-dependent density functional theory were utilized to calculate the absorbance and excitation energy of DNBT , DNAF , and DNTO , as well as characterization for their crystal structure, electronic structure, molecular orbitals, and so forth, synchronously. In this work, the absorbance anisotropy of DNBT and DNTO is stronger than that of DNAF . The absorbance for each of the (0,0,1) crystal planes in the three compounds is greater than that of the other two crystal planes. Moreover, DNBT has the maximum absorbance on the (0,0,1) crystal plane. The N–N–H from DNBT and N–O–N from DNTO and DNAF are responsible for these results, while N=N in DNAF weakens the performance of N–O–N. UV–vis spectra show that the maximum absorption wavelengths λ max for DNBT , DNAF , and DNTO are 225, 228, and 201 nm, respectively. The number of five-membered rings and the coplanarity of groups in the intermolecular non-conjugation interaction potentially improve this ability due to the results from the crystal diffraction analysis. In addition, the polarization rate DNBT > DNTO > DNAF based on the molecular orbital analysis and the electrostatic potential calculation implies that the excitation energy of DNBT is less than DNTO , and the excitation energy of DNTO is less than DNAF . This work is beneficial to the expansion of energetic materials into the optical field and the accelerated application process of the related industry.

show abstract