Search results for "bonding"
showing 6 items of 996 documents
Evidence of Weak Halogen Bonding: New Insights on Itraconazole and its Succinic Acid Cocrystal
2012
Exact knowledge of the crystal structure of drugs and lead compounds plays a significant role in the fields of crystal engineering, docking, computational modeling (drug–receptor interactions), and rational design of potent drugs in pharmaceutical chemistry. The succinic acid cocrystal of the systemic antifungal drug, itraconazole, reported by Remenar et al. (J. Am. Chem. Soc.2003, 125, 8456–8457) (CSD: IKEQEU), represents one of the classical examples displaying a molecular fitting mechanism in the solid state. In this work, we disclose the X-ray single-crystal structure of the cis-itraconazole–succinic acid (2:1) cocrystal and found that it differs slightly from the previously reported st…
Turning Heads on the Dance Floor: Synchrony and Social Interaction Using a Silent Disco Paradigm
2023
Music and dance appear to have a social bonding effect, which some have theorized is part of their ultimate evolutionary function. Prior research has also found a social bonding effect of synchronized movement, and it is possible that interpersonal synchrony could be considered the “active ingredient” in the social bonding consequences of music or dance activity. The present study aimed to separate the effects of synchrony from other factors associated with joint experience of dancing by using a “silent disco” manipulation, in which the timing of a musical stimulus was varied within a dyad in a freestyle dance setting. Three conditions were included: synchrony, tempo-shifted (in which the …
Tunable Interaction Strength and Nature of the S···Br Halogen Bonds in [(Thione)Br2] Systems
2015
The strength and nature of the S···Br and Br···Br interactions were systematically tuned by altering the electron donor properties of the thione group. Three new halogen-bonded compounds, [(N-methylbenzothiazole-2-thione)Br2]·0.5CH2Cl2 (1), [(2(3H)-benzothiazolethione)Br2] (2), and [(2-benzimidazolethione)Br]·[Br3] (3), were synthesized and studied structurally by using X-ray crystallography and computationally by using charge density analysis based on QTAIM calculations. Analysis of the interaction strength indicated a formation of surprisingly strong S···Br halogen bonds in 1 (−104 kJ mol–1, and RBrS = 0.64) and 2 (−116 kJ mol–1, and RBrS = 0.63) with a substantial covalent contribution. …
Crystal structure of trans-dichlorido(4-nitroaniline-κN 1)(piperidine-κN)platinum(II)
2015
The packing of the title compound features N—H⋯Cl hydrogen bonds and π–π stacking interactions, which form one-dimensional chains of molecules parallel to [001] further linked via N—H⋯O interactions.
Music therapy for improving premature infants' well-being and communication skills and enhancing mother-infant bonding : a case study
2016
Over the last few decades, mother-child attachment has received increasing attention in early intervention with prematurely born infants. In these early years, physical interactions constitute a crucial arena for early learning and brain development, and together with the strong emotional bonding between the mother and her infant, they build the foundation for later interaction relationships. Premature birth is a challenging experience for the mother-infant relationship and is always a risk factor in early interaction issues (long hospital stay, lack of physical closeness etc.). This case study aims to examine how music therapy can promote premature infant's well-being and encourage the cre…
Molecular Basis of SARS-CoV-2 Nsp1-Induced Immune Translational Shutdown as Revealed by All-Atom Simulations.
2021
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic represents the most severe global health crisis in modern human history. One of the major SARS-CoV-2 virulence factors is nonstructural protein 1 (Nsp1), which, outcompeting with the binding of host mRNA to the human ribosome, triggers a translation shutdown of the host immune system. Here, microsecond-long all-atom simulations of the C-terminal portion of the SARS-CoV-2/SARS-CoV Nsp1 in complex with the 40S ribosome disclose that SARS-CoV-2 Nsp1 has evolved from its SARS-CoV ortholog to more effectively hijack the ribosome by undergoing a critical switch of Q/E158 and E/Q159 residues that perfects Nsp1's interactions…