Seunghee Hong

A Twofold Interpenetrating Porous Metal−Organic Framework with High Hydrothermal Stability: Structure and Gas Sorption Behavior

A twofold interpenetrating polyhedron-based metal-organic framework with high hydrothermal stability was prepared using a rigid and bent C(2)-symmetric ligand containing two 3,5-benzenedicarboxylate units, which have large surface area and high uptake capacities for various gas molecules.

Metal−Organic Polyhedron Based on a CuII Paddle-Wheel Secondary Building Unit at the Truncated Octahedron Corners

A metal-organic polyhedron of truncated octahedral geometry augmented with a C(4)-symmetric square-planar Cu(II) paddle-wheel node as a secondary building unit can be prepared using a C(3)-symmetric ligand that occupies the face of the octahedral cage, where the three phenyl groups containing a m-carboxylate group in the ligand provide the necessary curvature to form the finite octahedral cage.

Discovery of Picomolar ABL Kinase Inhibitors Equipotent for Wild Type and T315I Mutant via Structure-Based de Novo Design

Although the constitutively activated break-point cluster region-Abelson (ABL) tyrosine kinase is known to cause chronic myelogenous leukemia (CML), the prevalence of drug-resistant ABL mutants has made it difficult to develop effective anti-CML drugs. With the aim to identify new lead compounds for anti-CML drugs, we carried out a structure-based de novo design using the scoring function improved by implementing an accurate solvation free energy term. This approach led to the identification of ABL inhibitors equipotent for the wild type and the most drug-resistant T315I mutant of ABL at the picomolar level. Decomposition analysis of the binding free energy showed that a decrease in the desolvation cost for binding in the ATP-binding site could be as important as the strengthening of enzyme-inhibitor interaction to enhance the potency of an ABL inhibitor with structural modifications. A similar energetic feature was also observed in free energy perturbation (FEP) calculations. Consistent with the previous experimental and computational studies, the hydrogen bond interactions with the backbone groups of Met318 proved to be the most significant binding forces to stabilize the inhibitors in the ATP-binding sites of the wild type and T315I mutant. The results of molecular dynamics simulations indicated that the dynamic stabilities of the hydrogen bonds between the inhibitors and Met318 should also be considered in designing the potent common inhibitors of the wild-type and T315I mutant of ABL.

Selective gas sorption property of an interdigitated 3-D metal–organic framework with 1-D channels

An interdigitated 3-D metal-organic framework, [Cd(3)(OH)(2)L(4)(H(2)O)(2)], with 1-D channels was prepared using 4-aminophenyl-1H-tetrazole (HL) and Cd(II) ions, where the host framework shows selective gas sorption behavior that is based on the different nature of the interactions between the gas and the framework rather than on the size-exclusion effect of the micropores.

An unprecedented twofold interpenetrated layered metal–organic framework with a MoS2-H topology

An unprecedented twofold interpenetrated layered metal–organic framework with a two-dimensional 3,6-connected net topology has been prepared using a tricarboxylic acid as a 3-connected node and a Zn4O(COO)6 cluster as a 6-connected node, where the ligand flexibility and the combination of π–π stacking and hydrogen bonding interactions render the 6-connected node into a topological trigonal prismatic node.