Article
Chemistry, Physical
Youzhi Li, Michel Nguyen, Laure Vendier, Anne Robert, Yan Liu, Bernard Meunier
Summary: TDMQ chelators have been designed as drug-candidates for regulating copper homeostasis and reducing oxidative stress in the brain of Alzheimer's patients. By studying the correlation between the structures and physicochemical properties of Cu- and Zn-TDMQ complexes, it helps to select the most promising drug-candidates for further biological studies.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Ana Karoline Valdo, Freddy Fernandes Guimaraes, Felipe Terra Martins
Summary: Aromatic compounds are known for their stability, but this does not mean they have low reactivity in all conditions, reactions that induce the loss of aromaticity are relatively uncommon and typically occur under severe conditions.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Goekhan Dikmen, Hakan Unver
Summary: A new palladium(II) complex, [Pd(PPh3)(4-NO2-BZH)Cl-2], has been synthesized and characterized through various spectroscopic methods. Theoretical calculations were used to explain the chemical structure and vibrational properties, showing agreement with experimental results and high chemical reactivity of the compound.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Inorganic & Nuclear
Nur Syafiqah Mohd Alwi, Muhamad Azwan Hamali, Arif Naim Rosnizam, Anis Low Muhammad Low, Anouar El Hassane, Amal A. Nassar, Amalina Mohd Tajuddin
Summary: Two Schiff base complexes were synthesized and characterized. The crystal structures were determined by X-ray crystallography. Density functional theory calculations were performed to investigate the quantum chemical properties. The antibacterial activity of the complexes was tested, and their binding affinity was studied using molecular docking.
INORGANICA CHIMICA ACTA
(2023)
Article
Multidisciplinary Sciences
Viet Q. Le, Bo Zhao, Siddanth Ramesh, Cameron Toohey, Adam DeCosta, Julian Mintseris, Xinyue Liu, Steven Gygi, Timothy A. Springer
Summary: This study reveals the activation mechanism of TGF-beta 2 and identifies a novel integrin recognition motif that enables its activation by integrin αVβ6. This finding has significant implications for therapeutic interventions targeting αVβ6 in clinical trials for fibrosis.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Chemistry, Inorganic & Nuclear
Supaporn Saechio, Rodolphe Clerac, Keith S. Murray, Wasinee Phonsri, Eliseo Ruiz, Phimphaka Harding, David J. Harding
Summary: A series of Ni(II) trinuclear complexes have been synthesized and characterized, with X-ray crystallographic studies revealing their composition of three face-sharing octahedral Ni(II) metal ions bridged by the phenoxide oxygens of the sala-X ligands. Magnetic studies indicate ferromagnetic coupling between the Ni(II) centers, with substituent groups having minimal impact on the coupling magnitude. DFT calculations support ferromagnetic coupling, with smaller Ni-O-Ni angles leading to slightly larger coupling constants.
Article
Chemistry, Physical
Abdelmadjid Kherrouba, Rafik Bensegueni, Mounia Guergouri, Ahlem-Linda Boulkedid, Mehdi Boutebdja, Mustapha Bencharif
Summary: Two new square-planar nickel (II) complexes were synthesized and characterized, with different electronic absorption spectra. Theoretical calculations using density functional theory were in agreement with experimental results, showing the validity of the synthesized complexes.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Inorganic & Nuclear
Abhishek Mishra, Ravi Kumar, Amitap Khandelwal, Prem Lama, Meenu Chhabra, Ramesh K. Metre
Summary: A novel dinuclear diorganotin sulfide was synthesized and characterized by various experimental techniques, revealing significant bactericidal activity against both gram positive and negative bacteria. The molecular and electronic structure analysis provided insights into the ligand coordination and properties of the complex.
Article
Chemistry, Inorganic & Nuclear
Konstantina Nano, Georgia Zahariou, Polydoros-Chrisovalantis Ioannou, Md Mehboob Alam, Dimitrios A. Pantazis, Catherine P. Raptopoulou, Vassilis Psycharis, Yiannis Sanakis, Panayotis Kyritsis
Summary: The synthesis, structural, and electronic properties of three [Mn(O,O)(N,N)(NO3)] complexes were studied, showing differences in their zero-field splitting parameters. Complex 3 exhibited a larger D value compared to complexes 1 and 2, attributed to their structural and electronic properties as revealed by Density Functional Theory (DFT) calculations.
Article
Biochemistry & Molecular Biology
Denitsa Elenkova, Rumen Lyapchev, Julia Romanova, Bernd Morgenstern, Yana Dimitrova, Deyan Dimov, Martin Tsvetkov, Joana Zaharieva
Summary: New antenna ligand, 2-(phenylethynyl)-1,10-phenanthroline (PEP), and its luminescent Eu (III) complexes, Eu(PEP)(2)Cl-3 and Eu(PEP)(2)(NO3)(3), were successfully synthesized and characterized. The compounds exhibit bright red luminescence, with differences in inner coordination sphere counter ions affecting their stability, structure, fluorescent properties, and symmetry of the Eu (III) ion. Molecular simulations were also conducted to further analyze the observed behaviors of the complexes.
Article
Chemistry, Physical
Qingmei Wu, Yumei Chen, Dongmei Chen, Zhixu Zhou
Summary: In this study, two title compounds were synthesized and characterized using various spectroscopic techniques. It was found that the molecular structures optimized by DFT were consistent with the crystal structures determined by X-ray single crystal diffraction. Analysis of spectroscopic data and molecular parameters provided insights into the structural characteristics and vibrational assignments of the compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Sanaz Talebi, Anita Abedi, Vahid Amani
Summary: This study focused on the synthesis, structure, and properties of three novel mononuclear cobalt(II) complexes, analyzed through experimental and computational methods. The molecular structure of the complexes is distorted octahedral in a [CoN2O4] system, with stability attributed to hydrogen bonding and π-interactions in the crystal structure.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Inorganic & Nuclear
Qumars Poladian, Onur Sahin, Tuncay Karakurt, Berat Ilhan-Ceylan, Yasemin Kurt
Summary: A new unsymmetrical N2O2-tetradentate Schiff-base complex of zinc(II) was synthesized and characterized by various analytical techniques. Experimental and theoretical data were compared comprehensively, with molecular docking studies and antioxidant capacity evaluation conducted to support in vitro studies.
Article
Chemistry, Physical
Ghodrat Mahmoudi, Farhad Akbari Afkhami, Ennio Zangrando, Werner Kaminsky, Antonio Frontera, Damir A. Safin
Summary: The synthesis and detailed structural characterization of a new coordination compound with a complex structure and 3D supramolecular features were reported.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Biochemistry & Molecular Biology
Mezna Saleh Altowyan, Saied M. Soliman, Jamal Lasri, Naser E. Eltayeb, Matti Haukka, Assem Barakat, Ayman El-Faham
Summary: In this study, a new [Pt(Triaz)Cl] complex was synthesized by the reaction of PtCl2 with s-triazine-type ligand (HTriaz) (1:1). Single-crystal X-ray diffraction analysis revealed that the ligand (HTriaz) formed an NNO tridentate chelate with two N-atoms from the s-triazine and hydrazone moieties and one oxygen from the deprotonated phenolic OH. Hirshfeld surface analysis showed that the most dominant interactions were H center dot center dot center dot H, H center dot center dot center dot C, and O center dot center dot center dot H intermolecular contacts. The electron transfer from the ligand groups to the Pt(II) metal center was predicted using NBO calculations, and the electronic spectra were assigned based on TD-DFT calculations.
Article
Microbiology
Rashmi Gupta, Carolina Rodrigues Felix, Matthew P. Akerman, Kate J. Akerman, Cathryn A. Slabber, Wenjie Wang, Jessie Adams, Lindsey N. Shaw, Yuk-Ching Tse-Dinh, Orde Q. Munro, Kyle H. Rohde
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
(2018)
Article
Chemistry, Inorganic & Nuclear
Kevin I. Y. Ketchemen, Sixberth Mlowe, Linda D. Nyamen, Ahmed A. Aboud, Matthew P. Akerman, Peter T. Ndifon, Paul O'Brien, Neerish Revaprasadu
INORGANICA CHIMICA ACTA
(2018)
Article
Chemistry, Inorganic & Nuclear
Muhammed Bilaal Ismail, Irvin Noel Booysen, Matthew Piers Akerman
INORGANICA CHIMICA ACTA
(2018)
Article
Chemistry, Inorganic & Nuclear
Barushka Jadoo, Irvin Noel Booysen, Matthew Piers Akerman, Lydia Rhyman, Ponnadurai Ramasami
Article
Chemistry, Inorganic & Nuclear
Walter N. Kun, Sixberth Mlowe, Linda D. Nyamen, Matthew P. Akerman, Paul O'Brien, Peter T. Ndifon, Neerish Revaprasadu
Article
Electrochemistry
Charles Gervas, Malik Dilshad Khan, Sixberth Mlowe, Chunyang Zhang, Chen Zhao, Ram K. Gupta, Matthew P. Akerman, Philani Mashazi, Tebello Nyokong, Neerish Revaprasadu
Article
Biochemistry & Molecular Biology
Muhammed Bilaal Ismail, Irvin Noel Booysen, Matthew Piers Akerman
NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS
(2019)
Article
Chemistry, Applied
Siyabonga Zulu, Mohd. G. Alam, Stephen O. Ojwach, Matthew P. Akerman
APPLIED ORGANOMETALLIC CHEMISTRY
(2019)
Article
Chemistry, Inorganic & Nuclear
Sixberth Mlowe, Ginena B. Shombe, Matthew P. Akerman, Egid B. Mubofu, Paul O'Brien, Philani Mashazi, Tebello Nyokong, Neerish Revaprasadu
INORGANICA CHIMICA ACTA
(2019)
Article
Chemistry, Inorganic & Nuclear
Temidayo Oyetunde, Siphamandla Masikane, Malik Dilshad Khan, Matthew P. Akerman, Helmar Goerls, Neerish Revaprasadu, Winfried Plass
Summary: Metal-organic ligands with mixed chalcogenides were used to prepare manganese and copper chalcogenide alloys. The structures and properties of the complexes were studied, and their decomposition behavior was investigated. The obtained chalcogenides were characterized, and the results provide important guidance for the preparation of mixed anionic metal chalcogenide alloys.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Tirtha Bhattacharjee, Suman Adhikari, Afzal Hussain Sheikh, Ghodrat Mahmoudi, Sixberth Mlowe, Matthew P. Akerman, Nurul Alam Choudhury, Surajit Chakraborty, Raymond J. Butcher, Alan R. Kennedy, Burcu Saygideger Demir, Aylin oers, Yasemin Saygideger
Summary: This work presents the synthesis and characterization of a Schiff-base ligand and its chelate with a Ni(II) salt. The solid state structures and non-covalent interactions were studied using spectral techniques, density functional theory, and surface analysis. Additionally, the anticancer activity of the compound was investigated.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Siya T. Hulushe, Frederick P. Malan, Eric C. Hosten, Matthew P. Akerman, Andreas Lemmerer, Setshaba D. Khanye, Gareth M. Watkins
Summary: Two novel mononuclear complexes were synthesized and subjected to solvent-assisted irreversible structural transformations to afford new discrete coordination complexes. The compounds were characterized by various spectroscopic techniques and X-ray crystallography, and exhibited different geometry configurations around the metal centers.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Chane Venter, Matthew P. Akerman
Summary: Three bis(pyridyl-imine) ligands were synthesized and complexed to form four novel complexes with silver(I) salts. Different pre-organized ligands led to the formation of monomeric, dimeric, and polymeric structures in the silver(I) chelates, showcasing the influence of ligand design on metal chelate structures. The d(10) electronic configuration of silver allowed for the adoption of tetrahedral and square planar coordination geometries in the compounds, with DFT methods used to study the stabilizing effects of intermolecular interactions.
Article
Biochemistry & Molecular Biology
Clinton G. L. Veale, Janeeka Jayram, Shivani Naidoo, Dustin Laming, Tarryn Swart, Tania Olivier, Matthew P. Akerman, Katherine A. de Villiers, Heinrich C. Hoppe, Vineet Jeena
RSC MEDICINAL CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
Kristy-Lyn Barry, Craig D. Grimmer, Orde Q. Munro, Matthew P. Akerman
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)