The salts bis(2-amino-3-methylpyridinium) fumarate dihydrate, 2CHN·CHO·2HO (I), and 2-amino-3-methylpyridinium 5-chlorosalicylate, CHN·CHClO (II), were synthesized from 2-amino-3-methylpyridine with fumaric acid and 5-chlorosalicylic acid, respectively. The crystal structures of these salts were characterized by single-crystal X-ray diffraction, revealing protonation in I and II by the transfer of a H atom from the acid to the pyridine base. In the crystals of both I and II, N-H...O interactions form an R(8) ring motif. Hirshfeld surface analysis distinguishes the interactions present in the crystal structures of I and II, and the two-dimensional (2D) fingerprint plot analysis shows the percentage contribution of each type of interaction in the crystal packing. The volumes of the crystal voids of I (39.65 Å) and II (118.10 Å) have been calculated and reveal that the crystal of I is more mechanically stable than II. Frontier molecular orbital (FMO) analysis predicts that the band gap energy of II (2.6577 eV) is lower compared to I (4.0035 eV). The Quantum Theory of Atoms In Molecules (QTAIM) analysis shows that the pyridinium-carboxylate N-H...O interaction present in I is stronger than the other interactions, whereas in II, the hydroxy-carboxylate O-H...O interaction is stronger than the pyridinium-carboxylate N-H...O interaction; the bond dissociation energies also confirm these results. The positive Laplacian [∇ρ(r) > 0] of these interactions shows that the interactions are of the closed shell type. An in-silico ADME (Absorption, Distribution, Metabolism and Excretion) study predicts that both salts will exhibit good pharmacokinetic properties and druglikeness.
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http://dx.doi.org/10.1107/S2053229624005473 | DOI Listing |
Sensors (Basel)
December 2024
School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, China.
In the case of waveguide-based devices, once they are fabricated, their optical properties are already determined and cannot be dynamically controlled, which limits their applications in practice. In this paper, an isosceles triangular-coupling structure which consists of an isosceles triangle coupled with a two-bus waveguide is proposed and researched numerically and theoretically. The coupled mode theory (CMT) is introduced to verify the correctness of the simulation results, which are based on the finite difference time domain (FDTD).
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December 2024
State Key Laboratory of Metastable Materials Science & Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, China.
Methane gas leakage can lead to pollution problems, such as rising ambient temperature. In this paper, the Vernier effect of a double D-shaped photonic crystal fiber (PCF) in a Sagnac interferometer (SI) is proposed for the accurate detection of mixed methane gas content in the gas. The optical fiber structure of the effective sensing in the sensing SI loop and the effective sensing in the reference SI loop are the same.
View Article and Find Full Text PDFPharmaceutics
December 2024
Laboratory of Genetics and Biotechnology, Institute of Biotechnology, Federal University of Uberlândia, Patos de Minas 38700-002, MG, Brazil.
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December 2024
Department of Chemistry, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia.
Glucagon-like peptide-1 (GLP-1) receptor is currently one of the most explored targets exploited for the management of diabetes and obesity, with many aspects of its mechanisms behind cardiovascular protection yet to be fully elucidated. Research dedicated towards the development of oral GLP-1 therapy and non-peptide ligands with broader clinical applications is crucial towards unveiling the full therapeutic capacity of this potent class of medicines. This study describes the virtual screening of a natural product database consisting of 695,133 compounds for positive GLP-1 allosteric modulation.
View Article and Find Full Text PDFPharmaceutics
November 2024
School of Pharmaceutical Sciences, Jilin University, Changchun 130021, China.
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