Article
Chemistry, Organic
Takuya Namba, Mayuno Hotta, Hidetsugu Tabata, Kosho Makino, Tetsuta Oshitari, Hideaki Natsugari, Hideyo Takahashi
Summary: The stereochemistry of N-acyl/N-sulfonyl 5H-dibenzo[b,d]azepin-7(6H)-ones was studied with a methyl group at the C-4 position freezing the conformation. Enantiomers (a(1)R, a(2)R) and (a(1)S, a(2)S) were found to exist as a pair, and amide derivatives were shown to be in equilibrium with the E/Z-amide forms. The electron-withdrawing property of the amino-protective group was highlighted as crucial for successful seven-membered cyclization.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Engineering, Chemical
Theodora-Venera Apostol, Mariana Carmen Chifiriuc, Laura-Ileana Socea, Constantin Draghici, Octavian Tudorel Olaru, George Mihai Nitulescu, Diana-Carolina Visan, Luminita Gabriela Marutescu, Elena Mihaela Pahontu, Gabriel Saramet, Stefania-Felicia Barbuceanu
Summary: In this article, the design and synthesis of novel compounds containing an L-valine residue and a 4-[(4-bromophenyl)sulfonyl]phenyl moiety were presented. These compounds belong to various chemotypes and were characterized through different techniques. The compounds were then tested for antimicrobial activity, antioxidant effect, and toxicity. In silico studies were also performed. The results showed promising potential for developing novel antimicrobial agents.
Article
Chemistry, Medicinal
Ryoko Tanaka, Ayana Nabae, Koki Yamane, Kosho Makino, Hidetsugu Tabata, Tetsuta Oshitari, Hideaki Natsugari, Hideyo Takahashi
Summary: This study investigated the atropisomeric properties of N-alkyl and N-aryl 4-substituted 5H-dibenz[b,f]azepines. It was found that the separation of atropisomers using chiral HPLC was unsuccessful after N-alkylation or N-arylation. The X-ray crystal structures analysis revealed unique sp(2)-like property of the N atom in the triphenyl amine moiety.
CHEMICAL & PHARMACEUTICAL BULLETIN
(2022)
Article
Chemistry, Organic
Elena A. Nikiforova, Dmitry P. Zverev, Maksim V. Dmitriev, Sergey N. Shurov, Nikolay F. Kirillov
Summary: A new spiro-delta-lactams bearing a 2-(N-benzoylamino)phenyl substituent at the nitrogen atom was synthesized via a series of chemical reactions. The structures of the products were confirmed by X-ray structural analysis, showing potential bioactivity and promising applications.
CHEMISTRY OF HETEROCYCLIC COMPOUNDS
(2021)
Article
Chemistry, Inorganic & Nuclear
Ali A. A. Al-Riyahee, Peter N. Horton, Simon J. Coles, Colin Berry, Paul D. Horrocks, Simon J. A. Pope, Angelo J. Amoroso
Summary: Six N,N'-substituted thiourea ligands were synthesized and utilized to prepare a series of Cu(I), Cu(II), Ni(II) and Zn(II) complexes with varying stoichiometries. The structures and properties of these complexes were comprehensively characterized, and their biological activity was evaluated.
DALTON TRANSACTIONS
(2022)
Article
Materials Science, Paper & Wood
Alexander S. Gubarev, Olga V. Okatova, Galina F. Kolbina, Tatsiana A. Savitskaya, Dzmitry D. Hrynshpan, Georges M. Pavlov
Summary: An amphiphilic cellulose derivative named sodium salt of cellulose sulfoacetate was studied in a wide range of molecular masses using molecular hydrodynamics. The molecular masses were determined through sedimentation-diffusion analysis. The conformational characteristics of the chains, such as persistence length and hydrodynamic diameter, were established using the Multi-HYDFIT suite applied to the experimental data. The results showed that water-soluble cellulose derivatives form a community with similar equilibrium sizes of rigid chains in aqueous solutions.
Article
Chemistry, Organic
Israel Nino-Pantoja, Arturo Gallardo-Alfonzo, Melchor Solis-Santos, Mario Ordonez, Claudia Contreras-Celedon, Alejandro Islas-Jacome, Luis Chacon-Garcia, Carlos J. Cortes-Garcia
Summary: A novel bis-heterocyclic system containing 1,2-dihydro-3H-pyrrolo[3,4-b]indolizin-3-one and 1,5-disubstituted tetrazole moieties was designed and synthesized as a Copper (II) recognizing agent. The compounds were prepared using a novel one-pot synthetic strategy involving four-step reactions. The photophysical properties of the obtained compounds were evaluated for their response to Copper (II).
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Yasushi Imada, Shoma Mukai, Koki Tahara, Natsumi Kozai, Masami Itaya, Yasushi Yoshida, Shoko Ueta, Yukihiro Arakawa, Keiji Minagawa, Fumitoshi Yagishita
Summary: Two types of imidazo[1,5-a]pyridine ligands were reacted with divalent metals (Pd and Zn) to prepare corresponding complexes. Single crystallographic analyses revealed that 1-(o-hydroxyphenyl)imidazo[1,5-a] pyridine acted as N,O-bidentate ligand for homoleptic palladium complex, and that 3,3'-biimidazo[1,5-a]pyridine acted as N,N-bidentate ligand for zinc dichloride complex.
INORGANICA CHIMICA ACTA
(2023)
Article
Physics, Multidisciplinary
Robert N. Cahn, Zachary Slepian
Summary: This passage discusses the convenient formation of isotropic functions of positions r(1), r(2),..., r(N) using spherical harmonics and Clebsch-Gordan coefficients, which are invariant under simultaneous rotations of all the coordinates. An orthonormal basis of such functions provides a suitable formalism for analyzing isotropic distributions, such as those found in cosmology, like the clustering of galaxies observed in large-scale structure surveys. The algebraic properties of the basis functions can be expressed conveniently using 6-j and 9-j symbols. The calculation of relations among the basis functions is facilitated by 'Yutsis' diagrams for the addition and recoupling of angular momenta.
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Cosmin A. Tudor, Monica Ilis, Mihail Secu, Marilena Ferbinteanu, Viorel Circu
Summary: The study synthesized two types of four-coordinated tetrahedral copper(I) complexes, which were fully characterized by various analytical and spectroscopic techniques. One of the complexes exhibited high quantum yield and long lifetime in solid state. Additionally, other copper(I) complexes can be easily prepared using BTU derivatives.
Article
Agronomy
Claudia Savarese, Vincenzo di Meo, Silvana Cangemi, Mariavittoria Verrillo, Davide Savy, Vincenza Cozzolino, Alessandro Piccolo
Summary: This study explores the use of different humic materials as biostimulants for plant growth. The results show that humic materials with polar bioactive molecules, such as oxidized lignin fragment, saccharides, and peptides, have a significant impact on seed germination and plant growth. The combination of humic materials with diverse molecular properties could serve as a new tool for producing environmentally friendly plant growth promoters. The bioactivity of these materials can be modulated to enhance biomass yield and root elongation.
Article
Chemistry, Organic
Na Lin, Lei Huang, Huan-huan Ding, Yue Zhang, Wen-jing Dong, Bin-yuan Xia, Wen-sheng Ren, Dong Zhao
Summary: Novel macrocycles with diverse heteroaromatics were synthesized using a fragment coupling strategy, showing strong host-guest interaction with uranyl ions to form 1:1 complexes with a high association constant. X-ray diffraction analysis revealed a unique boat-type conformation for one of the macrocycles.
ORGANIC CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Multidisciplinary
Yureli Chiguils-Perez, Alejandro Israel Rodriguez-Hurtado, Lemuel Perez-Picaso, Roxana Martinez-Pascua, Maria de los Angeles Martinez-Rivera, Emanuel Hernandez-Nunez, Omar Vinas-Bravo, Sharon Rosete-Luna, Nelda Xanath Martinez-Galero
Summary: A series of compounds were synthesized and evaluated for their antifungal activity. Several compounds showed remarkable activity against certain fungi strains, and structure-activity relationships were established. Docking calculations were performed to predict binding affinities between the compounds and fungal chitinase, and relevant interactions were analyzed.
JOURNAL OF THE MEXICAN CHEMICAL SOCIETY
(2022)
Article
Biochemistry & Molecular Biology
Rajarshi Roy, Sayan Poddar, Parimal Kar
Summary: All-atom MD simulations provide atomic details of glycan structures, but extensive sampling is required for simulating conformational transitions. In the case of carbohydrate modeling, the glycosidic linkages are often well sampled on the sub-mu s time scale. Simulating large glycans or glycoconjugates in aqueous environments at the atomistic level is challenging due to a high number of water molecules that slow down conformational sampling. A multiscale simulation approach, where the glycan is represented at the all-atom level while the solvent is treated implicitly, offers an alternative to the all-atom approach. This study compares the implicit solvent model with the commonly used explicit model using Gaussian accelerated molecular dynamics (GaMD). The results show similar monosaccharide conformations in both solvent models, with minor differences in global conformation and a significant increase in inter-residue hydrogen bonds in the explicit solvent model. The analysis of structural parameters reveals a balanced trade-off between computational speed and accuracy for studying long-chain glycan molecules in an implicit solvent.
CARBOHYDRATE RESEARCH
(2022)
Article
Biochemistry & Molecular Biology
Kai Yang, Jian-Qiong Yang, Shi-He Luo, Wen-Jie Mei, Jian-Yun Lin, Jia-Qi Zhan, Zhao-Yang Wang
Summary: A series of (E)-N-2(5H)-furanonyl sulfonyl hydrazone derivatives were designed and synthesized efficiently by a one-pot reaction for the first time, displaying wide substrate range and good selectivity at room temperature. One of the compounds showed high cytotoxic activity against MCF-7 human breast cancer cells, potentially through inducing DNA damage and G2/M phase arrest. Additionally, the compound could inhibit the proliferation of MCF-7 cells and angiogenesis in a zebrafish xenograft model, suggesting its potential as a potent drug for breast cancer treatment.
BIOORGANIC CHEMISTRY
(2021)
