Article
Chemistry, Physical
Ying Yin, Jingkai Wang, Jie Chen, Jie Sun, Heliang Sui
Summary: In this study, the thermal kinetics and decomposition mechanism of the CL-20/BTF cocrystal explosive were investigated. It was found that the cocrystal does not undergo phase transition or solid-liquid melting before decomposition, and its thermal decomposition consists of two parallel autocatalytic paths.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Yan Li, Wen-Li Yu, Huang Huang
Summary: This study compares the response processes of a CL-20/TNT cocrystal structure and an amorphous structure under shock waves. The results show that the amorphous structure has higher stress and temperature, and the reaction is more intense with more abundant products.
Article
Crystallography
Shutao Wang, Yongping Hao, Shuhong Ba, Fei Wang
Summary: The study on the cocrystal cell structure and MD simulation for CL-20/DNDA5 revealed that hydrogen bonds are the main driving force for cocrystal formation, with energy decreasing as temperature decreases. Additionally, analysis of the Hirshfeld surface showed a higher contribution proportion for CL-20/DNDA5, indicating a stronger electron donating ability for the nitro of DNDA5.
CRYSTAL RESEARCH AND TECHNOLOGY
(2021)
Review
Chemistry, Multidisciplinary
Qamar-un-Nisa Tariq, Maher-un-Nisa Tariq, Wen-Shuai Dong, Saira Manzoor, Faiza Arshad, Jian-Guo Zhang
Summary: Co-crystal formation is a promising method to enhance the physicochemical and energetic performance of CL-20. By forming new chemical compositions through noncovalent interactions, the properties of energetic materials can be modified. This review provides an overview of HNIW/CL-20-based co-crystals, including their synthetic methods, intermolecular interactions, and physicochemical and energetic properties, as well as discussing their applications, existing problems, and future challenges.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Li Li, Huijun Ling, Jun Tao, Chonghua Pei, Xiaohui Duan
Summary: A high-quality CL-20/HMX cocrystal with a cube-shaped appearance and a particle diameter of 21.8 μm has been successfully prepared using a microchannel-confined crystallization strategy. This cocrystal exhibits a quick energy release rate and high crystal quality.
Article
Chemistry, Multidisciplinary
Kun Wang, Weihua Zhu
Summary: The effects of different solvents on the molecular and crystal structures of CL-20 were evaluated through density functional theory and molecular dynamic simulations. Interactions between CL-20 and different solvent molecules were studied to clarify the driving force for their formation, and detonation performances of these crystals were predicted for selecting potential candidates for low sensitivity explosives. Additionally, the influence of an external electric field on the desolvation process of the CL-20/DMF solvate was simulated to provide insights into the electric field assisted desolvation process of energetic solvates.
Article
Chemistry, Multidisciplinary
Meiram Atamanov, Jie-Yao Lyu, Shuwen Chen, Qi-Long Yan
Summary: Polydopamine-nickel complex-coated multiwalled carbon nanotubes have been prepared to improve the condensed-phase reaction rate of epsilon-CL-20, showing catalytic effects on the decomposition by decreasing/shifting of the exothermic peak. The catalytic action of CNT also leads to the change in the decomposition mechanism of epsilon-CL-20, decreasing the formation of NO2 and shifting the HNCO formation temperature.
Article
Biochemistry & Molecular Biology
Binghui Duan, Xianming Lu, Hongchang Mo, Bojun Tan, Bozhou Wang, Ning Liu
Summary: In this study, core-shell composites based on CL-20/HMX cocrystal were fabricated using melamine-formaldehyde resin. The composites showed high thermal stability and low sensitivity, making them promising for applications in propellants and polymer-bonded explosive formulations.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Thermodynamics
Manman Li, Yuchen Gao, Rui Hu, Qionglin Wang, Weitao Yang
Summary: The study focuses on the development of energetic photocurable binders for 3D printed propellants, with a significant emphasis on thermal decomposition analysis. The thermal performance and decomposition kinetics were investigated using nonisothermal DSC techniques, with further confirmation through simultaneous DSC-FTIR analysis. Kinetic studies were used to compute Arrhenius parameters, and decomposition products were detected through in-situ DSC-MS-FTIR analysis.
THERMOCHIMICA ACTA
(2021)
Article
Chemistry, Physical
Liqun Cao, Jinzhe Zeng, Bo Wang, Tong Zhu, John Z. H. Zhang
Summary: In this study, ab initio based neural network potential (NNP) energy surfaces were constructed for CL-20 and CL-20/TNT co-crystals. Reactive molecular dynamics simulations based on the NNPs were performed to investigate the thermal decomposition processes. The simulations revealed that TNT molecules in the co-crystals act as a buffer to slow down chain reactions and increase the thermal stability.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Applied
Jian Guan, Huan Peng, Yulan Song, Bo Jin, Rufang Peng
Summary: The effects of Am-GO on the stability of CL-20/HMX co-crystal were explored through the thermal decomposition dynamics of the composites. The addition of Am-GO increases the decomposition extent and activation energy of the co-crystal, resulting in the stabilization of CL-20/HMX co-crystal.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2023)
Article
Biochemistry & Molecular Biology
Gui-Yun Hang, Tao Wang, Chao Lu, Jin-Tao Wang, Wen-Li Yu, Hui-Ming Shen
Summary: Cocrystallization technology can improve the properties of energetic materials at the molecular level. The three-component CL-20/HMX/TNAD cocrystal showed better mechanical properties and stability. It also exhibited higher trigger bond energy and energy density compared to pure CL-20 and CL-20/HMX cocrystals, indicating its potential as a high energy explosive.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Multidisciplinary
Gui-Yun Hang, Wen-Li Yu, Jin-Tao Wang, Tao Wang, Hui-Ming Shen
Summary: In this study, a novel energetic cocrystal composed of CL-20 and bicyclo-HMX was designed and its properties were predicted and compared. The results show that this cocrystal exhibits lower mechanical sensitivity, higher stability, and improved mechanical properties compared to pure CL-20.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Applied
Yu-chen Gao, Manman Li, Wei-tao Yang, Rui Hu, Yu-cheng Zhang
Summary: In this study, a photocuring formula was developed and 3D printed using a material extrusion technique for the production of propellants, explosives, and pyrotechnics. The thermal decomposition behavior and kinetics of the formula were investigated, and the gaseous products during decomposition were measured. The results indicated that the resin binder significantly influenced the decomposition of the compound, which exhibited two distinct exothermic processes with different activation energies.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2022)
Article
Chemistry, Multidisciplinary
Lin-Lin Liu, Tong-Yong Zhang, Song-Qi Hu
Summary: The study evaluated the HONO elimination process of energetic nitramines using various calculations and theories, finding that the nitro group location significantly affects the process, with the one on the six-numbered ring being the most difficult to occur. Furthermore, the longer distance between nitro groups and adjacent hydrogen atoms results in higher barrier energy, while the axial positioning of nitro groups on the five-numbered ring is most likely to undergo the HONO elimination process.
JOURNAL OF CHEMISTRY
(2021)
Article
Engineering, Multidisciplinary
Ihtisham Ul Haq, Nigar Ali, Shabir Ahmad, Tayyaba Akram
Summary: This study presents a novel numerical method to solve PDEs with the fractional Caputo operator. The method utilizes the Newton interpolation numerical scheme and inverse Laplace transform to solve fractional Buckmaster and diffusion equations, demonstrating high stability and fast convergence.
MATHEMATICAL PROBLEMS IN ENGINEERING
(2022)
Review
Biochemistry & Molecular Biology
Ihtisham Ul Haq, Katarzyna Krukiewicz, Galal Yahya, Mehboob Ul Haq, Sajida Maryam, Rasha A. Mosbah, Sameh Saber, Mohammed Alrouji
Summary: Phages are widely used tools in molecular biology and recombinant DNA technology due to their ubiquity. The development of phage display technology revolutionized the design of phage-based vaccines. Phages are now recognized as universal adjuvant-free nanovaccine platforms, thanks to their stability and ease of large-scale production.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Review
Immunology
Sajida Maryam, Ihtisham Ul Haq, Galal Yahya, Mehboob Ul Haq, Abdelazeem M. Algammal, Sameh Saber, Simona Cavalu
Summary: The COVID-19 pandemic has sparked global interest in understanding the virus's transmission routes, diagnostics, and therapeutics. Studies have shown that viral RNA from SARS-CoV-2 can be detected in human feces present in wastewater, offering the potential for effective monitoring and early detection. However, there are limitations to wastewater surveillance.
FRONTIERS IN CELLULAR AND INFECTION MICROBIOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Mazen Almehmadi, Ihtisham Ul Haq, Ahad Amer Alsaiari, Fahad M. Alshabrmi, Osama Abdulaziz, Mamdouh Allahyani, Mohammed Aladhadh, Alaa Shafie, Abdulelah Aljuaid, Rema Turki Alotaibi, Jawad Ullah, Nada Saud Alharthi
Summary: Replication of Human Cytomegalovirus (HCMV) requires the presence of a metal-dependent endonuclease at the C-terminus of pUL89. In this study, virtual screening and MD simulation were used to identify potential small molecule antagonists of pUL89. The predicted binding modes showed that the selected compounds bind well to the endonuclease domain by chelating with the metal ions and crucial residues. This in silico investigation provides a promising starting point for further in vitro and in vivo studies.
Review
Medicine, General & Internal
Sajida Maryam, Katarzyna Krukiewicz, Ihtisham Ul Haq, Awal Ayaz Khan, Galal Yahya, Simona Cavalu
Summary: Cancer is a leading cause of death in developed and developing countries, with colorectal cancer being the third most common cause worldwide. Risk factors for colorectal cancer include obesity, a poor diet, physical inactivity, and smoking. New diagnostic and prognostic biomarkers are needed to improve outcomes.
JOURNAL OF CLINICAL MEDICINE
(2023)
Review
Medicine, General & Internal
Ihtisham Ul Haq, Katarzyna Krukiewicz, Hamnah Tayyab, Imran Khan, Mehtab Khan, Galal Yahya, Simona Cavalu
Summary: The genetic variants of HLAs play a crucial role in virus-host interaction and pathology of COVID-19, influencing both T and B cell immune responses. Certain HLA alleles, such as HLA-C*01 and HLA-B*44, increase susceptibility to COVID-19, while others like HLA-A*02:01, HLA-DR*03:01, and HLA-Cw*15:02 show resistance to SARS infection. Understanding the genetic association of HLA with COVID-19 is important for studying transmission and pathogenesis, and integrating HLA testing can help identify highly susceptible populations and aid in vaccine development.
JOURNAL OF CLINICAL MEDICINE
(2023)
Review
Biotechnology & Applied Microbiology
Jordi Pijuan, David F. Moreno, Galal Yahya, Mihaela Moisa, Ihtisham Ul Haq, Katarzyna Krukiewicz, Rasha Mosbah, Kamel Metwally, Simona Cavalu
Summary: Iron is an essential element for all eukaryotic organisms, playing important roles in biological processes such as DNA synthesis, respiration, and metabolism. Organisms have developed strategies to regulate iron acquisition, transport, storage, and uptake. Iron also plays a crucial role in microbial infections. Saccharomyces cerevisiae has been instrumental in understanding iron homeostasis and regulation mechanisms. Iron-related virulence factors in fungal human pathogens can be targeted for developing antifungal treatments.
MICROBIAL BIOTECHNOLOGY
(2023)
Article
Mathematics, Applied
Ihtisham Ul Haq, Nigar Ali, Shabir Ahmad
Summary: This paper investigates the COVID-19 disease using non-integer derivatives and simulates the transmission patterns of the epidemic based on mathematical models and real-world data.
MATHEMATICAL MODELLING AND CONTROL
(2022)
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)