The title compound, C4H6ClNO3, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In each mol-ecule, there are N-H⋯O and N-H⋯Cl hydrogen bonds. Both mol-ecules are relatively planar, with the mean plane of the acetamide [N-C(=O)C] group being inclined to the mean plane of the acetate group [C-C(=O)O] by 9.23 (13)° in mol-ecule A and 6.23 (12)° in mol-ecule B. In the crystal, adjacent mol-ecules are linked by O-H⋯O hydrogen bonds and weak C-H⋯O contacts forming -A-A-A- and -B-B-B- parallel chains propagating along the a-axis direction.
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http://dx.doi.org/10.1107/S1600536813028997 | DOI Listing |
J Chem Inf Model
January 2025
Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin 150025, China.
Tryptophan participates in important life activities and is involved in various metabolic processes. The indole and aromatic binuclear ring structure in tryptophan can engage in diverse interactions, including π-π, π-alkyl, hydrogen bonding, cation-π, and CH-π interactions with other side chains and protein targets. These interactions offer extensive opportunities for drug development.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Department of Computational Sciences, School of Basic Sciences, Central University of Punjab, Bathinda 151401, India.
The effect of confinement on the tetrahedral ordering of liquid water plays a vital role in controlling their microscopic structure and dynamics as well as their spectroscopic properties. In this article, we have performed the classical molecular dynamics simulations of four different CTAB/water/chloroform reverse micelles with varied water content to study how the tetrahedral ordering of nanoscale water inside reverse micellar confinement influences the microscopic dynamics and the structural relaxation of water···water hydrogen bonds and its impact on the low-frequency intermolecular vibrational bands. We have noticed from the results obtained from simulated trajectories the lowering trends of tetrahedral ordering of water pools in reverse micellar confinements as we move from bulk to confined and strictly confined environments.
View Article and Find Full Text PDFFront Antibiot
May 2024
Department of Pharmaceutical Sciences & Technology, Birla Institute of Technology, Ranchi, India.
Introduction: In response to continued public health emergency of antimicrobial resistance (AMR), a significant key strategy is the discovery of novel mycobacterial efflux-pump inhibitors (EPIs) as potential adjuvants in combination drug therapy. Interest in identifying new chemotypes which could potentially synergize with the existing antibiotics and can be deployed as part of a combination therapy. This strategy could delay the emergence of resistance to existing antibiotics and increase their efficacy against resistant strains of mycobacterial species.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Key Laboratory of Green Chemistry & Technology, Ministry of Education, College of Chemistry, Sichuan University, Chengdu 610064, P. R. China.
As an efficient, sustainable, and environmentally friendly semiconductor material, covalent organic frameworks (COFs) can generate hydrogen peroxide (HO) by photocatalysis, attracting wide attention in recent years. Herein, the effects of hydroxyl, methoxyl, and vinyl groups of imide-linked two-dimensional (2D) COFs on the photocatalytic production of HO were studied theoretically and experimentally. The introduction of vinyl groups greatly promotes the photogenerated charge separation and migration of COFs, providing more oxygen adsorption sites, stronger proton affinity, and lower intermediate binding energy, which effectively facilitates the rapid conversion of oxygen to HO.
View Article and Find Full Text PDFJ Fluoresc
January 2025
Department of Applied Physics, School of Applied Natural Sciences, Adama Science and Technology University, PO Box 1888, Adama, Ethiopia.
In this research, the photophysical properties of metformin hydrochloride (MF-HCl) were studied using spectroscopic and molecular docking techniques. The interaction between metformin hydrochloride and caffeine is essential for understanding the pharmacokinetics of metformin, particularly in populations with high caffeine consumption. Metformin is a first-line medication for managing type 2 diabetes, while caffeine is a widely consumed dietary stimulant.
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