Anti-breast cancer activity of some novel quinoline derivatives by Ghorab Mostafa M., Alsaid Mansour S.

“…In addition, the structure of compound 1 was confirmed through X-ray crystallography. All the newly synthesized compounds were evaluated for their cytotoxic activity against the breast cancer cell line MCF7. …”
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A novel imatinib analogue inhibitor of chronic myeloid leukaemia: design, synthesis and characterization—explanation of its folded conformation by Rodolfo Moreno-Fuquen, Juan F. Avellaneda-Tamayo, Kevin Arango-Daraviña, Javier Ellena, Alan R. Kennedy

“…The compound’s structure was elucidated using X-ray crystallography and spectroscopic techniques, including NMR, infrared and UV–visible. …”
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Syntheses, crystal structures, Hirshfeld surface analyses and crystal voids of 1-(4-bromophenyl)-2,2-dichloroethan-1-one and 2,2-dibromo-1-(p-tolyl)ethan-1-one by Atash V. Gurbanov, Firudin I. Guseinov, Aida I. Samigullina, Tuncer Hökelek, Khudayar I. Hasanov, Tahir A. Javadzade, Alebel N. Belay

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Coordinated conformational changes in P450 decarboxylases enable hydrocarbons production from renewable feedstocks by Wesley Cardoso Generoso, Alana Helen Santana Alvarenga, Isabelle Taira Simões, Renan Yuji Miyamoto, Ricardo Rodrigues de Melo, Ederson Paulo Xavier Guilherme, Fernanda Mandelli, Clelton Aparecido Santos, Rafaela Prata, Camila Ramos dos Santos, Felippe Mariano Colombari, Mariana Abrahão Bueno Morais, Rodrigo Pimentel Fernandes, Gabriela Felix Persinoti, Mario Tyago Murakami, Leticia Maria Zanphorlin

“…In this study, we elucidate structural features in P450 decarboxylases that enable the catalysis of unsaturated substrates, expanding the mechanistic pathways for decarboxylation reaction. Combining X-ray crystallography, molecular dynamics simulations, and machine learning, we have identified intricate molecular rearrangements within the active site that enable the Cβ atom of the substrate to approach the heme iron, thereby promoting oleate decarboxylation. …”
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Synthesis, Characterization, and Catalytic Studies of Mn(III)-Schiff Base-Dicyanamide Complexes: Checking the Rhombicity Effect in Peroxidase Studies by Manuel R. Bermejo, Rocío Carballido, M. Isabel Fernández-García, Ana M. González-Noya, Gustavo González-Riopedre, Marcelino Maneiro, Laura Rodríguez-Silva

“…The crystal structure of H2L2 in solid state, solved by X-ray crystallography, is highly conditioned in the solid state by two N-H•••N intramolecular interactions. …”
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Syntheses and structures of two coordination polymers formed by Ni(cyclam)2+ cations and sulfate anions by Liudmyla V. Tsymbal, Irina L. Andriichuk, Lucian G. Bahrin, Yaroslaw D. Lampeka

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Synthesis and Characterization of New Palladium(II) Thiosemicarbazone Complexes and Their Cytotoxic Activity against Various Human Tumor Cell Lines by Wilfredo Hernández, Juan Paz, Fernando Carrasco, Abraham Vaisberg, Evgenia Spodine, Jorge Manzur, Lothar Hennig, Joachim Sieler, Steffen Blaurock, Lothar Beyer

“…The molecular structure of HTSC3, HTSC4, and [Pd(TSC1)2] (6) have been determined by single crystal X-ray crystallography. Complex 6 shows a square planar geometry with two deprotonated ligands coordinated to PdII through the azomethine nitrogen and thione sulfur atoms in a cis arrangement. …”
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Structural Properties, Cytotoxicity, and Anti-Inflammatory Activity of Silver(I) Complexes with tris(p-tolyl)Phosphine and 5-Chloro-2-Mercaptobenzothiazole by L. Kyros, N. Kourkoumelis, M. Kubicki, L. Male, M. B. Hursthouse, I. I. Verginadis, E. Gouma, S. Karkabounas, K. Charalabopoulos, S. K. Hadjikakou

“…The compounds 1–4 were characterized by X-ray crystallography at r.t (1) and 120 K (2–4). All these complexes and {[(Et3NH)+]2⋅[Ag6(μ3-Hmna)4(μ3-mna)2]2−⋅(DMSO)2⋅(H2O)} (5) (Hmna = 2-mercaptonicotinic acid) were evaluated for cytotoxic and anti-inflammatory activity. …”
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Discovery of a non‐nucleotide stimulator of interferon genes (STING) agonist with systemic antitumor effect by Xiyuan Wang, Zhengsheng Zhan, Zhen Wang, Yan Zhang, Kaiyan Zhao, Han Li, Xiaoqian Zhou, Yuting Guo, Fengying Fan, Jian Ding, Meiyu Geng, Xuekui Yu, Wenhu Duan, Zuoquan Xie

“…DW18343 showed robust activation across different STING isoforms. Crystallography analysis revealed that DW18343 binds more deeply into the ligand binding domain (LBD) pocket of STING‐H232 compared to other agonists such as MSA‐2, SR‐717, or cGAMP, which likely contributes to its high potency. …”
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Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide by Erin N. Groneck, Nathan Peek, Will E. Lynch, Clifford W. Padgett

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Novel Thiosemicarbazone Derivatives from Furan-2-Carbaldehyde: Synthesis, Characterization, Crystal Structures, and Antibacterial, Antifungal, Antioxidant, and Antitumor Activities by Wilfredo Hernández, Fernando Carrasco, Abraham Vaisberg, Evgenia Spodine, Maik Icker, Harald Krautscheid, Lothar Beyer, Carmen Tamariz-Angeles, Percy Olivera-Gonzales

“…The molecular structures of 2, 6, 7, and 8 have also been determined by X-ray crystallography. Compounds 2, 6, and 7 crystallize in the E conformation about the N1-C6, N1-C11, and N1-C11 bonds, respectively, while 8 adopts the Z conformation about the N1-C12 bond with the presence of an intramolecular N2-H…O2 hydrogen bond. …”
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Anti-Ebola virus mAb 3A6 protects highly viremic animals from fatal outcome via binding GP(1,2) in a position elevated from the virion membrane by Kathryn M. Hastie, Zhe Li Salie, Zunlong Ke, Peter J. Halfmann, Lisa Evans DeWald, Sara McArdle, Ariadna Grinyó, Edgar Davidson, Sharon L. Schendel, Chitra Hariharan, Michael J. Norris, Xiaoying Yu, Chakravarthy Chennareddy, Xiaoli Xiong, Megan Heinrich, Michael R. Holbrook, Benjamin Doranz, Ian Crozier, Yoshihiro Kawaoka, Luis M. Branco, Jens H. Kuhn, John A. G. Briggs, Gabriella Worwa, Carl W. Davis, Rafi Ahmed, Erica Ollmann Saphire

“…However, their neutralization mechanism is poorly understood because they target a GP1,2 epitope that has evaded structural characterization. Using X-ray crystallography and cryo-electron tomography of mAb 3A6 complexed with its stalk–MPER epitope, we reveal a previously undescribed mechanism in which 3A6 binds to a conformation of GP1,2 that is lifted from the virion membrane. …”
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A structure-based designed small molecule depletes hRpn13Pru and a select group of KEN box proteins by Xiuxiu Lu, Monika Chandravanshi, Venkata R. Sabbasani, Snehal Gaikwad, V. Keith Hughitt, Nana Gyabaah-Kessie, Bradley T. Scroggins, Sudipto Das, Wazo Myint, Michelle E. Clapp, Charles D. Schwieters, Marzena A. Dyba, Derek L. Bolhuis, Janusz W. Koscielniak, Thorkell Andresson, Michael J. Emanuele, Nicholas G. Brown, Hiroshi Matsuo, Raj Chari, Deborah E. Citrin, Beverly A. Mock, Rolf E. Swenson, Kylie J. Walters

“…By using structure-guided virtual screening, we identify an hRpn13 binder (XL44) and solve its structure ligated to hRpn13 Pru by integrated X-ray crystallography and NMR to reveal its targeting mechanism. …”
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