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Filename: controllers/Detail.php
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A global conformational space of 6253 dinucleoside monophosphate (DMP) units consisting of RNA and DNA (free and protein/drug-bound) was 'mapped' using high resolution crystal structures cataloged in the Nucleic Acid Database (NDB). The torsion angles of each DMP were clustered in a reduced three-dimensional space using a classical multi-dimensional scaling method. The mapping of the conformational space reveals nine primary clusters which distinguish among the common A-, B- and Z-forms and their various substates, plus five secondary clusters for kinked or bent structures. Conformational relationships and possible transitional pathways among the substates are also examined using the conformational states of DNA and RNA bound with proteins or drugs as potential pathway intermediates.
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC206451 | PMC |
http://dx.doi.org/10.1093/nar/gkg750 | DOI Listing |
Mol Divers
December 2024
School of Basic Medical Sciences, Ningxia Medical University, 1160 Shengli Road, Yinchuan, 750004, Ningxia, China.
The development of phosphorylation-suppressing inhibitors targeting Signal Transducer and Activator of Transcription 3 (STAT3) represents a promising therapeutic strategy for non-small cell lung cancer (NSCLC). In this study, a generative model was developed using transfer learning and virtual screening, leveraging a comprehensive dataset of STAT3 inhibitors to explore the chemical space for novel candidates. This approach yielded a chemically diverse library of compounds, which were prioritized through molecular docking and molecular dynamics (MD) simulations.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
December 2024
Indian Institute of Science Education and Research Pune, Chemistry, Dr. Homi Bhabha Road, 411008, Pune, INDIA.
Two-dimensional (2D) chiral hybrid perovskites A2PbI4 (A: chiral organic ion) enable chirality controlled optoelectronic and spin-based properties. A+ organic sublattice induces chirality into the semiconducting [PbI4]2- inorganic sublattice through non-covalent interactions at organic-inorganic interface. Often, the A+ cations in the lattice have different orientations, leading to asymmetry in the non-covalent interactions.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
October 2024
Laboratory of Organic and Physical Chemistry, Applied Bioorganic Chemistry Team, Faculty of Sciences, Ibnou Zohr University, Agadir, Morocco.
The title mol-ecule, CHBrNO, adopts a cup shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak C-H⋯O hydrogen bonds and C-H⋯π(ring) inter-actions form helical chains of mol-ecules extending along the -axis direction that are linked by additional weak C-H⋯π(ring) inter-actions across inversion centres. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (51.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
October 2024
Institut für Organische Chemie Technische Universität Bergakademie, Freiberg, Leipziger Str 29 09599 Freiberg/Sachsen Germany.
Crystal growth of 2-(3,4,5-triphen-ylphen-yl)acetic acid () from aceto-nitrile yields a monosolvate, CHO·CHCN, of the space group 1. In the crystal, the title mol-ecule adopts a conformation in which the three phenyl rings are arranged in a paddlewheel-like fashion around the central arene ring and the carboxyl residue is oriented nearly perpendicular to the plane of this benzene ring. Inversion-symmetric dimers of O-H⋯O-bonded mol-ecules of represent the basic supra-molecular entities of the crystal structure.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
October 2024
Institut für Organische Chemie, Technische Universität Bergakademie Freiberg, Leipziger Str. 29, 09596 Freiberg/Sachsen, Germany.
The title compound, CHNO, was prepared from 1,3,5-benzene-tricarbonyl trichloride and cyclo-propyl-amine. Its crystal structure was solved in the monoclinic space group 2/. In the crystal, the three amide groups of the mol-ecule are inclined at angles of 26.
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