Article
Biochemistry & Molecular Biology
Sani A. Zarewa, Lama Binobaid, Adam A. A. Sulaiman, Homood M. As Sobeai, Moureq Alotaibi, Ali Alhoshani, Anvarhusein A. Isab
Summary: In this study, four novel phosphanegold(I) complexes were synthesized and characterized. The complexes exhibited significant cytotoxic effects against different cancer cell lines, showing higher activity than cisplatin. Further analysis revealed that one of the complexes, complex 2, exerted potent anticancer activity against breast cancer cells through inducing oxidative stress, mitochondrial dysfunction, and apoptosis.
Article
Chemistry, Applied
Emad N. Al-Sabawi, Ahmed S. M. Al-Janabi, Haifa Muhammed Jerjis, Mohammed Khairy, Omar K. Alduaij, Tarek A. Yousef
Summary: New nanophenolic oxime complexes were prepared and characterized by various spectroscopic methods. The complexes displayed antibacterial and antitumor activities, with Pt(II) complex showing the highest antibacterial activity and Zn(II) and Pt(II) complexes showing good antitumor activity. Magnetic susceptibility and UV-visible spectroscopic measurements were used to determine the geometry of the complexes, which was validated by DFT calculations. The [Cu(Saly)(2)] and [Ni(Saly)(2)] complexes showed the lowest activity against tested cells.
APPLIED ORGANOMETALLIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Musherah M. Alshammari, Raoudha Soury, Khalaf M. Alenezi, Md. Mushtque, M. Moshahid Alam Rizvi, Ashanul Haque
Summary: A new pyrazole-tethered thiazolidine-2,4-dione derivative was synthesized and its structure was confirmed by spectroscopic techniques. Density functional theory calculations were used to determine the molecular features. In vitro cytotoxicity studies showed higher activity and lower toxicity of the compound against breast cancer cell line.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Anshu Gautam, Poonam Rawat, R. N. Singh, Norma Rosario Flores Holguin
Summary: The purpose of this study was to investigate the in-vitro anticancer activity, chemical reactivity, and non-linear optical properties of newly synthesized and characterized dipyrromethane derivatives containing the hydrazide-hydrazone linkage. The synthesized compounds were well characterized using modern spectroscopic techniques, and the calculations revealed their suitability for non-linear optical response. Additionally, these compounds exhibited moderate to very high anti-cancer activity against HL-60 and HCT-116 cell lines.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Medicinal
Miao Luo, Xiaoyan Ma, Weiling Jiang, Jun Zhang, Wukun Liu, Shuang Wei, Huiguo Liu
Summary: The upregulation of lipid metabolism is a common characteristic change in tumor cells. This study investigated the effects of phosphanegold(I) thiolate complexes on the regulation of lipid metabolism in lung cancer cells. The complexes inhibited lung cancer cell growth, impaired mitochondrial structure and function, reduced endogenous fatty acid and phospholipid synthesis, and induced apoptosis in lung cancer cells.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Elaheh Ataollahi, Marzieh Behrouz, Pegah Mardaneh, Mina Emami, Somayeh Zare, Hamidreza Zafarian, Soghra Khabnadideh, Leila Emami
Summary: A novel series of potential anti-cancer candidates were designed and synthesized, and compound 3d showed the highest activity, which was consistent with the theoretical calculations.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Mahdieh Mohammad Karbasi, Zohreh Mirjafary, Hamid Saeidian, Javad Mokhtari
Summary: Novel 1,2,3-triazole-dithiocarbamate hybrids were synthesized in moderate to good yields using a green solvent system, and their structures were characterized by various techniques. DFT analysis was used to study some properties of the products, with the calculated data in close agreement with experimental data.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Medicinal
Adam A. A. Sulaiman, Naike Casagrande, Cinzia Borghese, Giuseppe Corona, Anvarhusein A. Isab, Saeed Ahmad, Donatella Aldinucci, Muhammad Altaf
Summary: A new series of gold(I) complexes were synthesized and evaluated for their antitumor activity in ovarian cancer models. Complex 6 exhibited the highest antiproliferative effect and demonstrated anticancer activity in both in vitro and in vivo models. These results suggest the potential use of these complexes in future clinical applications.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Musherah M. Alshammari, Raoudha Soury, Khalaf M. Alenezi, Md Mushtque, M. Moshahid Alam Rizvi, Ashanul Haque
Summary: A new pyrazole-tethered thiazolidine-2,4-dione derivative was synthesized and displayed higher activity and lower toxicity towards breast cancer cell line compared to its intermediate compound. The study also involved spectroscopic confirmation, theoretical calculations, in vitro cytotoxicity testing, and complementary docking and ADME studies.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Yating Chen, Zhilin Ke, Lingyu Yuan, Meixiang Liang, Shuhua Zhang
Summary: We synthesized and analyzed nine unique copper(II) hydrazylpyridine salicylaldehyde and 1,10-phenanthroline complexes. It was found that these complexes exhibited higher anticancer activity and lower cytotoxicity towards normal cells compared to other substances. Specifically, Cugdupt1 and Cugdupt8 induced cell death through ATP depletion and activation of mitophagy pathways.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Peter Heinrichs, Hans-Georg Stammler, Norbert W. Mitzel
Summary: Diphenyl(pentachlorophenyl)phosphanegold(I) chloride was synthesized and characterized using NMR spectroscopy, elemental analysis, and X-ray diffraction.
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES
(2023)
Article
Chemistry, Physical
Ahmed M. Senan, Muhammed Tilahun Muhammed, Laila A. Al-Shuraym, Sadeq K. Alhag, Niyazi A. S. Al-Areqi, Senem Akkoc
Summary: Phenyl ethanol derivatives are important drug molecules with potential anticancer activity. This study demonstrates an efficient catalytic conversion of alkynes to 1-phenyl ethanol derivatives, which could be a promising strategy for the development of anticancer agents.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Resit Cakmak, Eyup Basaran, Savas Kaya, Sultan Erkan
Summary: In this research, two new hydrazone derivatives were designed and synthesized, characterized by various spectroscopic techniques, and their quantum chemical parameters were calculated to discuss the relation with chemical stability. Additionally, the anticancer properties of the compounds were analyzed through molecular docking studies.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Inorganic & Nuclear
Qi-Yan Liu, Yong-Yu Qi, Dai-Hong Cai, Yun-Jun Liu, Liang He, Xue-Yi Le
Summary: Two new copper(II) complexes of sparfloxacin were synthesized and displayed good antitumor activity by inducing apoptosis through DNA damage and loss of mitochondrial functions.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Applied
Maram T. T. Basha, Ahlam I. I. Al-Sulami, Hanan S. S. Althagafy, Zahra M. M. Alamshany, Laila H. H. Abdel-Rahman, Mohamed R. R. Shehata, Khadijah M. M. Al-Zaydi
Summary: The novel diazenyl pyridinone heterocyclic ligands and their Cu(II) complexes were prepared and characterized. The complexes showed antimicrobial, antioxidant, and anticancer activities.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Beata Kizior, Mariusz Michalczyk, Jaroslaw J. Panek, Wiktor Zierkiewicz, Aneta Jezierska
Summary: The study focuses on understanding the nature of non-covalent interactions, particularly intramolecular hydrogen bonds, in proton sponges, specifically four naphthalene derivatives. Hirshfeld surfaces were used to analyze the crystal structures and quantum-chemical simulations were performed to explore the time-evolution changes of metric parameters and free energy profile. The results reveal the presence of other non-covalent interactions and frequent proton transfer phenomena, and confirm that the hydrogen bonds in proton sponges are Low-Barrier Hydrogen Bonds (LBHBs). Electronic and topological analysis provide insights into the temperature dependence and time-evolution changes of the electronic structure.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Martyna Balcerek, Ksenia Szmigiel-Bakalarz, Monika Lewanska, Daniel Guenther, Oliver Oeckler, Magdalena Malik, Barbara Morzyk-Ociepa
Summary: This study investigates the molecular structures, vibrational spectra, and antibacterial/antifungal activities of three indole derivatives. It has been found that one of the derivatives shows particularly high activity against L. monocytogenes bacteria.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Muhammad Nadeem Akhtar, Murad A. AlDamen, Wiktor Zierkiewicz, Mariusz Michalczyk, Amin Khan, Kiran Fouzia, Tahir Ali Sheikh, Muhammad Imran
Summary: This article presents a oxo-centred, carboxylate bridged trinuclear iron(III) coordination cluster and investigates its structure and properties through experimental and theoretical methods.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Mariusz Michalczyk, Beata Kizior, Wiktor Zierkiewicz, Steve Scheiner
Summary: The halogen bond formed by a series of Lewis acids TF3X with NH3 is studied by quantum chemical calculations. The depth of the sigma-hole on the X atom and the full electrostatic energy closely mimic the interaction energy. The electron-withdrawing ability of the T atom and the polarizability of the T atoms play opposing roles in determining the strength of the XBs. The contraction or elongation of the covalent TX bond is influenced by the charge transfer from the NH3 lone pair and the deepening of the sigma-hole, with different effects observed for X = Cl, Br, and I.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Medicinal
Hevna Dhulkifle, Tahseen S. Sayed, Hanan H. Abunada, Sara M. Abulola, Ali Alhoshani, Hesham M. Korashy, Zaid H. Maayah
Summary: Patients with sepsis are at high risk of morbidity and mortality due to multiple organ injuries caused by pathological inflammation. Acute renal injury is a significant contributor to sepsis morbidity and mortality. 6-formylindolo(3,2-b)carbazole (FICZ) has shown potential protective effects against sepsis-induced renal injury through the activation of AhR/Nrf2.
CHEMICAL RESEARCH IN TOXICOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Natasza Trzesowska, Rafal Wysokinski, Mariusz Michalczyk, Wiktor Zierkiewicz, Steve Scheiner
Summary: The encapsulation of small molecules by a circular C-18 ring is investigated, showing various binding energies and interactions. A pair of parallel C-18 units can amplify the binding energies of these molecules compared to single ring systems. The data presented may have implications in terms of hydrogen storage or air pollution reduction.
Article
Chemistry, Inorganic & Nuclear
Haseeba Sadaf, Imtiaz-ud-Din, Mohammed Fettouhi, Wiktor Zierkiewicz, Mariusz Michalczyk, Ihsan-ul-Haq, Tayyaba Ahmad, Saeed Ahmad
Summary: Six palladium(II) complexes containing 2-phenylimidazole and 1,2-dimethylimidazole were synthesized and characterized in this study. The crystal structure of one of the complexes was determined. DFT calculations were used to predict the structures of the complexes. The complexes exhibited moderate antimicrobial activities and excellent anti-diabetic effects, but were not effective as antioxidants.
Article
Biochemistry & Molecular Biology
Sani A. Zarewa, Lama Binobaid, Adam A. A. Sulaiman, Homood M. As Sobeai, Moureq Alotaibi, Ali Alhoshani, Anvarhusein A. Isab
Summary: In this study, four novel phosphanegold(I) complexes were synthesized and characterized. The complexes exhibited significant cytotoxic effects against different cancer cell lines, showing higher activity than cisplatin. Further analysis revealed that one of the complexes, complex 2, exerted potent anticancer activity against breast cancer cells through inducing oxidative stress, mitochondrial dysfunction, and apoptosis.
Article
Environmental Sciences
Nasser B. Alsaleh, Mohammed A. Assiri, Anas M. Aljarbou, Mohammed M. Almutairi, Homood M. As Sobeai, Ali A. Alshamrani, Sultan Almudimeegh
Summary: The use of engineered nanomaterials (ENMs) in various applications has increased, leading to increased human exposure. Previous research mainly focused on studying the toxicity of ENMs in high-exposure settings, potentially overlooking adverse effects at low and subtoxic exposure levels. This study investigated the cellular outcomes of exposure to subtoxic concentrations of zinc oxide (ZnONPs) and nickel oxide (NiONPs) nanoparticles. The findings suggest that exposure to ENMs at subtoxic levels may have adverse health outcomes, emphasizing the importance of establishing sensitive endpoints of exposure and toxicity beyond conventional toxicological testing.
Article
Chemistry, Physical
Marta Gordel-Wojcik, Magdalena Malik, Agnieszka Siomra, Marek Samoc, Marcin Nyk
Summary: In this study, wide spectral measurements of the nonlinear optical properties of silver sulfide quantum dots in aqueous solutions were conducted using the Z-scan technique. The relationship between the properties of the quantum dots and the variation of the material that covers their surface was also evaluated. The study identified various nonlinear optical effects, including two-photon absorption and nonlinear refraction.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Inorganic & Nuclear
Steve Scheiner, Mariusz Michalczyk, Wiktor Zierkiewicz
Summary: The Z-X covalent bonds of ZX(3) units (Z = P, As, Sb, Bi) are usually arranged in a pyramidal structure. However, quantum chemical calculations show that these bonds weaken when the ZX(3) unit is flattened, and strengthen when the ZX(3) unit is partially closed like an umbrella. The strongest ZBs occur when Sb and Bi are in a strained configuration within a ZO(3)CH model system, and they have interaction energies of 20 kcal/mol with an NH3 base. Most of these systems are capable of engaging in three ZBs simultaneously, regardless of their shape.
INORGANIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Abrar Softah, Moureq R. Alotaibi, Ali R. Alhoshani, Tareq Saleh, Khalid Alhazzani, Mashal M. Almutairi, Raed Alrowis, Samiyah Alshehri, Norah A. Albekairy, Hisashi Harada, Rowan Boyd, Eesha Chakraborty, David A. Gewirtz, Homood M. As Sobeai
Summary: The combination of PARP inhibitor talazoparib with radiation enhanced senescence in triple-negative breast cancer cell lines and subsequent treatment with navitoclax resulted in significant apoptotic cell death. In animal experiments, navitoclax alone had limited growth inhibitory effect on tumors, but interfered significantly with the recovery of tumors induced into senescence with radiation and talazoparib. These findings support the potential utility of a senolytic strategy in combination with radiotherapy/PARPi to mitigate the risk of disease recurrence in triple-negative breast cancer.
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)
