Article
Crystallography
Chun-Yan Zhang, Xu-Liang Nie, Guo-Ping Huang, Yuan-Zhen Xiong, Jian-Ping Huang
Summary: The crystal structure of the compound is monoclinic, with lattice parameters a = 5.1342 Å, b = 9.6478 Å, c = 27.192 Å, β = 95.42°, volume is 1340.9 Å^3, and there are 4 molecules in the unit cell.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES
(2021)
Article
Pharmacology & Pharmacy
Qi Wang, Bixi Tang, Dandan Sun, Ying Dong, Yinchun Ji, Huanyu Shi, Liwei Zhou, Yueyue Yang, Menglan Luo, Qian Tan, Lin Chen, Yue Dong, Cong Li, Rongrong Xie, Yi Zang, Jingkang Shen, Bing Xiong, Jia Li, Danqi Chen
Summary: Idiopathic pulmonary fibrosis (IPF) is a serious chronic lung disease with inaccurate diagnosis, limited clinical therapy, and high mortality. The discoidin domain receptors (DDR) have been identified as promising drug targets for IPF treatment, and compound 47 shows potential as a candidate for further drug development.
ACTA PHARMACEUTICA SINICA B
(2022)
Article
Chemistry, Physical
Meng-Meng Yao, Wei-Ting Chen, Li-Jing Min, Liang Han, Na-Bo Sun, Xing-Hai Liu
Summary: Fifteen new pyrazole-4-carboxylic oxime ester derivatives were synthesized conveniently from benzaldehyde oxime and 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carbonyl chloride. The structures of these pyrazole-4-carboxylic oxime esters were confirmed by various analytical techniques. Some of these compounds exhibited good fungicidal activity against several fungi at 50 ppm. Furthermore, the structure-activity relationship was investigated through molecular docking simulation.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Medicinal
Milena M. Petrovic, Cornelia Roschger, Kevin Lang, Andreas Zierer, Milan Mladenovic, Snezana Trifunovic, Boris Mandic, Milan D. Joksovic
Summary: Novel quinoline-4-carboxylic acid-chalcone hybrids were synthesized and showed inhibitory activity against human dihydroorotate dehydrogenase (hDHODH) and cytotoxic activity against A375 cells.
ARCHIV DER PHARMAZIE
(2023)
Article
Chemistry, Medicinal
Milena M. Petrovic, Cornelia Roschger, Sidrah Chaudary, Andreas Zierer, Milan Mladenovic, Violeta Markovic, Snezana Trifunovic, Milan D. Joksovic
Summary: Twenty novel 2-substituted quinoline-4-carboxylic acids with amide moiety were designed and synthesized, and screened as potential hDHODH inhibitors. The compound 5j, with a chlorine at para-position of terminal phenyl ring, showed good hDHODH inhibitory activity, low cytotoxicity, and optimal lipophilicity. Molecular docking analysis of 5j on hDHODH provided insights into its pharmacology and guidance for further lead optimization.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2021)
Article
Crystallography
Hongjuan Tong, Xiaona Xu, Zhoujing Zhu, Bin Liu
Summary: This passage describes the crystallographic data of a chemical substance, including cell parameters, space group, and atomic coordinates.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES
(2023)
Review
Chemistry, Applied
Anshul Jain, Nirmal K. Rana
Summary: Heterocycles are crucial in organic chemistry, and recent research has focused on the synthesis of these compounds. One of the strategic synthons, 5H-oxazol-4-one, has emerged as a potential nucleophile in asymmetric transformations. Progress has been made in establishing new and efficient methodologies using metal- and organo-catalysis.
ADVANCED SYNTHESIS & CATALYSIS
(2021)
Article
Biochemistry & Molecular Biology
Kun Li, Yue Zhang, Zeyu Hong, Zhenwu Yu, Xiaoyu Liu, Zhihong Duan, Wei Gao, Liangfu Tang, You Lv, Zhijin Fan
Summary: The development of new fungicides is crucial for protecting crops and achieving sustainable agriculture. In this study, 44 novel coumarin ester derivatives were synthesized and evaluated for their fungicidal activity through in vitro and in vivo bioassays. The results showed that the esterification of 4-(3,4-dichloroisothiazole)-7-hydroxycoumarins resulted in compounds with fungicidal activity comparable to the lead compounds. Density functional theory calculations and 3D-QSAR modeling provided insights into the structure-activity relationship and guided further molecular design.
Article
Chemistry, Organic
Maria G. Babashkina, Damir A. Safin
Summary: This work presents a detailed study on the structure and properties of 6-amino-2-(4-fluorophenyl)-4-(trifluoromethyl)quinoline. The compounds' structural stability is influenced by various interactions, and computational analysis reveals its potential as a drug candidate with favorable properties. Furthermore, the compound is predicted to have inhibitory effects on various biological targets.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Physical
Tolga Gokturk, Talip Zengin, Tuncer Hokelek, Cansu Gokce Topkaya, Ramazan Gup
Summary: In this study, a novel 1,2,4-triazine derivative, 2-(6-(4-chlorophenyl)-1,2,4-triazin-3-yl)quinoline, was synthesized and characterized by various analytical techniques. The molecular and crystal structures were determined using X-ray crystallography, revealing the involvement of hydrogen bonding and van der Waals interactions in the crystal packing. The compound exhibited binding activity with CT-DNA via the minor groove and with BSA via subdomain IIIB.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Leila Moghoufei, Masomeh Mehrabi, Hadi Adibi, Reza Khodarahmi
Summary: Carbonic anhydrase isozymes play important roles in pathological and physiological processes. In this study, 4-hydroxy-L-proline derivatives were found to inhibit the enzyme activity of hCA II, with compounds 3b and 3c exhibiting the lowest IC50 and Kd values. Further testing revealed that these compounds competitively inhibited hCA II esterase activity in a linear manner and reduced the hydrophobicity of hCA II surface.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Yuri G. Kappenberg, Felipe S. Stefanello, Nilo Zanatta, Marcos A. P. Martins, Pablo A. Nogara, Joao B. T. Rocha, Isadora Tisoco, Bernardo A. Iglesias, Helio G. Bonacorso
Summary: This study reports the synthesis, structural analysis, and evaluation of the photophysical properties of twelve novel compounds, as well as DNA and HSA binding experiments and molecular docking studies. The compounds were synthesized using regioselective copper-catalyzed reactions and fully characterized through various spectroscopic and analytical techniques.
Article
Biochemistry & Molecular Biology
Abdul Sadiq, Mater H. Mahnashi, Umer Rashid, Muhammad Saeed Jan, Mohammed Abdulrahman Alshahrani, Mohammed A. Huneif
Summary: This study synthesized a new chiral molecule and evaluated its potential as an antidiabetic drug. The compound showed promising inhibitory effects on multiple antidiabetic targets and exhibited strong binding affinity with enzymes based on molecular docking analysis.
Article
Chemistry, Physical
P. K. Ranjith, Angel Ignatious, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja J. Armakovic, C. Van Alsenoy, P. L. Anto
Summary: This article investigates the synthesis, experimental vibrational spectroscopic analysis, and theoretical calculations of a Quiniline derivative, CPCHODQ6C. The study provides a detailed characterization of the molecule's vibrational bands and explores its potential as an antimalarial compound. Computational calculations and molecular dynamics simulations are used to analyze the compound's reactivity and sensitivity. The results highlight the compound's potential reactive sites and its tendency to undergo autoxidation and degradation in the presence of water.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Ahmed Aboelmagd, Samir M. El Rayes, Mohamed S. Gomaa, Walid Fathalla, Ibrahim A. I. Ali, Mohamed S. Nafie, Faheem H. Pottoo, Firdos Alam Khan, Mohamed M. Ibrahim
Summary: A series of new metal complexes were synthesized and tested for their anti-tumor activities on colorectal carcinoma cells and normal cells. Most of the compounds showed significant inhibitory effects on cancer cells while having no impact on normal cells.