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, Physical
Y. Sheena Mary, Y. Shyma Mary, Stevan Armakovic, Sanja J. Armakovic, Magdalena Pakosinska-Parys, Rohitash Yadav, Ismail Celik
Summary: In this study, an antiviral azatricyclo derivative was experimentally characterized and analyzed using DFT and MD simulations. The compound showed pronounced interactions with water molecules and formed multiple intramolecular hydrogen bonds with the estrogen receptor alpha protein. The stability of the compound was further increased by binding to the protein.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Hanan A. Al-Ghulikah, Aamal A. Al-Mutairi, Hanan M. Hassan, Ali A. Emam, Y. Sheena Mary, Y. Shyma Mary, Stevan Armakovic, Sanja J. Armakovic
Summary: In this study, the local reactive properties, ALIE, and Fukui functions of APMT were investigated using the DFT method, providing insights into the possibility of its autoxidation mechanism. Variations in the strength of noncovalent interactions between hydrogen atoms in different rings and atoms were observed, with a significant decrease in density at temperatures above 335 K highlighted as an important indicator for stability in potential pharmaceutical applications.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Mouna Medimagh, Cherifa Ben Mleh, Noureddine Issaoui, Aleksandr S. Kazachenko, Thierry Roisnel, Omar M. Al-Dossary, Houda Marouani, Leda G. Bousiakoug
Summary: In this study, the influence of green solvents (water and DMSO) on the structural parameters, frontier molecular orbitals (FMOs), and molecular electrostatic potential surface analysis (MEPS) of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) (1EPBH) compound was investigated using density functional theory (DFT) method. Experimental techniques such as X-ray diffraction, infrared (IR) spectroscopy, and nuclear magnetic resonance (NMR) spectroscopy were used to examine the compound. Theoretical calculations were performed using the B3LYP/6-311++G(d,p) basis set and the ADMP dynamic approach. Various methods, including AIM, ELF, LOL, were employed to determine the noncovalent interactions and the strengths of hydrogen bonds in the 1EPBH compound. The results showed that the investigated compound can serve as an important epilepsy and cancer inhibitor.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Anirudh Pratap Singh Raman, Madhur Babu Singh, Mansi Chaudhary, Indra Bahdur, Pallavi Jain, Neha Kaushik, Eun Ha Choi, Nagendra Kumar Kaushik, Aditya Aryan Lal, Prashant Singh
Summary: This study used density functional theory to calculate eutectic mixtures of thiourea and salicylic acid at different ratios and investigated their inhibitory effects on nCoV Mpro through molecular docking. A regression analysis was performed to establish a predictive equation for the optimization energy.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
G. Kirishnamaline, J. Daisy Magdaline, T. Chithambarathanu, D. Aruldhas, A. Ronaldo Anuf
Summary: This study investigated the spectroscopic and electronic properties, as well as molecular docking of three substituted thiourea derivatives. The compounds showed inhibitory effects against BRAF (V600E) protein kinase and potential anticancer activity. The ADMET properties and drug-likeness parameter indicated good drug-like behavior of the title compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Organic
Y. Sheena Mary, Y. Shyma Mary, Renjith Thomas, B. Narayana, S. Samshuddin, B. K. Sarojini, Stevan Armakovic, Sanja J. Armakovic, Girinath G. Pillai
Summary: Theoretical calculations at the B3LYP/CC-pVDZ level were used to investigate molecular properties and spectra of a terphenyl derivative, showing agreement with experimental results within limits. Analysis using methods such as partial density of states and natural transition orbitals provided insights into stability and charge transfer in the strongest excitation. Additionally, drug-receptor docking studies suggested the potential for new anti-protozoan drugs.
POLYCYCLIC AROMATIC COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
J. H. Mokkath
Summary: Perovskites, particularly sulfide perovskites, are investigated for their electronic and optical properties using first-principles calculations. The results show that the optical properties of sulfide perovskites are strongly influenced by crystal symmetry and spin orbit coupling, resulting in changes in electronic states and anisotropic photoabsorption. Importantly, sulfide perovskites exhibit intense and focused optical signature in the infrared region, making them promising for infrared LEDs and optical communication. Furthermore, the spin orbit coupling modifies the band structure and boosts the infrared resonance, potentially aiding the development of active optical devices based on sulfide perovskites.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Chemistry, Physical
Ahmed S. Faihan, Mohammad R. Hatshan, Mustafa M. Kadhim, Alis. Alqahtani, Fahd A. Nasr, Abdulrahman M. Saleh, Subhi A. Al-Jibori, Ahmed S. Al-Janabi
Summary: In this study, four Platinum(II) and Palladium(II) heterocyclic thiourea complexes were synthesized and characterized for their structure and anticancer activity. The palladium complexes exhibited stronger cytotoxic activity compared to platinum complexes, with [Pd(MPPT)2] showing promising inhibitory effects on colon and breast cancer cell lines. Theoretical calculations were used to evaluate the physical properties and inhibition activity, demonstrating the potential of these complexes as anticancer agents.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Rahman Azeez Muhammed, Bayazeed Hassan Abdullah, Heshu Sulaiman Rahman
Summary: A thiourea ligand and a series of metal complexes were synthesized and studied for their chemical properties and biological activities. Some of the complexes exhibited antibacterial, antioxidant, and anticancer activities, indicating their potential as a new therapy for various human ailments.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Biochemistry & Molecular Biology
Y. Sheena Mary, Y. Shyma Mary, Anna Bielenica, Stevan Armakovic, Sanja J. Armakovic, Vivek Chandramohan, Manjunath Dammalli
Summary: The spectroscopic analysis and molecular dynamics simulations of FPTT revealed its potential as a new drug inhibitor, as well as its interactions with water and excipients. By combining density functional theory and MD simulations, the local reactivity, water interactivity, and excipient compatibility of FPTT were investigated.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Chemistry, Physical
Atteeque Ahmed, Aftab Ahmed, Pervaiz Ali Channar, Syeda Abida Ejaz, Aisha A. Alsfouk, Aamer Saeed, Rabail Ujan, Qamar Abbas, Tuncer Hokelek, Michael Bolte
Summary: Carbonic anhydrases (CAs) are widely expressed metalloenzymes that play a crucial role in various physiological and pathological processes. An alkyl substituted acyl thiourea compound was synthesized and characterized using NMR spectroscopy and single crystal X-ray diffraction. The synthesized compound showed hydrogen bonding and H···H interactions, and demonstrated inhibition of carbonic anhydrase activity. Quantum mechanical descriptors, molecular docking, and ADMET analysis were performed to analyze the compound's properties and potential as a drug inhibitor of carbonic anhydrase.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Serhii Medvedko, Markus Stroebele, J. Philipp Wagner
Summary: Thiourea S-oxides are formal analogs of diamino-substituted Criegee intermediates, but their preparation is challenging. The oxidation of thioureas typically leads to desulfurized products. However, peracid mediated oxidation of thiourea S-oxides has a lower reaction barrier compared to thiourea itself. Bulky substituents and protic solvents can suppress overoxidation reactivity associated with strong pi-donation. Sterically encumbered thiourea S-oxides were successfully prepared in isolated yields of 35-40%. These S-oxides are stable in the solid state and alcoholic solutions, but decompose rapidly in aprotic solvents. The importance of hydrogen bonding in stabilizing the amino-substituted C=S+-O- moiety was confirmed by X-ray crystallography.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Ahmed T. F. Al-Halbosy, Adnan A. Hamada, Ahmed S. Faihan, Abdulrahman M. Saleh, Tarek A. Yousef, Mortaga M. Abou-Krisha, Mona H. Alhalafi, Ahmed S. M. Al-Janabi
Summary: In this study, various N-phenylmorpholine-4-carbothioamide complexes with bivalent metal ions were synthesized successfully and characterized. The antibacterial and cytotoxic activities of the ligand and complexes were evaluated. Theoretical calculations were performed to determine the quantum parameters of the complexes, which showed good agreement with the experimental results.
Article
Materials Science, Multidisciplinary
Chaiyawat Kaewmeechai, Yongyut Laosiritaworn, Atchara Punya Jaroenjittichai
Summary: The electronic properties of Cs-2(Ti, Zr, Hf)X-6 in vacancy-ordered double perovskite structure were studied using density functional theory, showing quasi-direct bandgaps suitable for various applications. By manipulating the X and B-site atoms, the bandgaps of these materials could be tuned accordingly.
RESULTS IN PHYSICS
(2021)
Article
Chemistry, Organic
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, M. Thirunavukkarasu, Ravi Trivedi, Brahmananda Chakraborty
Summary: This report studied the chemical properties of the benzamide derivative MPSB, which has antitumor activities, using electronic structure methods. The analysis revealed the lowest energy conformer and UV absorptions in different solvents. The highest delocalization regions were identified and reactivity descriptors were discussed to understand the biological effects. Wavefunction-dependent properties provided information for predicting bioactivity. Docking with different PDBs showed that MPSB had maximum binding energy with 3AGC, and MD simulations were used to analyze the interaction in detail.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Organic
Jamelah S. Al-Otaibia, Y. Sheena Mary, Y. Shyma Mary
Summary: Theoretical investigations of three pharmaceutically active pyrone derivatives were conducted, including analysis of molecular geometries, vibrational spectra, and electronic properties. The charge transfer within the pyrones was observed and molecular electrostatic potential maps were used to describe the intermolecular interactions. These studies help in determining the biological activities of the pyrone derivatives, which were found to be higher than reference compounds.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Organic
Lamya H. Al-Wahaibi, Mohnad Abdalla, Y. Sheena Mary, Y. Shyma Mary, Renyer Alves Costa, Meenakshi Rana, Ali A. El-Emam, Hanan M. Hassan, Nora H. Al-Shaalan
Summary: This study reports the spectroscopic, solvent effects, reactivity, and MD simulations of DMC. Ethanol may be a better solvent choice. In solution, the electron donating and accepting powers are somewhat lower, except in acetonitrile. The ALIE surface shows that regions where low energy is required to remove electrons are on the benzene ring, chlorine atoms, and N5.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Biochemistry & Molecular Biology
Jamelah S. Al-Otaibi, Y. Sheena Mary, Shyma Mary, Ravi Trivedi, Brahmananda Chakraborty, Rohitash Yadav, Ismail Celik, Sreejit Soman
Summary: Theoretical analyses of two phenothiazine derivatives were performed using DFT and MD simulations. The study predicted spectroscopic properties and chemical parameters and investigated the stability of protein-ligand complexes formed with these derivatives. The results suggest potential applications of these compounds in interactions with Au and H2O molecules.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Zakir Ullah, Prasad M. Sonawane, Y. Sheena Mary, Y. Shyma Mary, C. Yohannan Panicker, David G. Churchill
Summary: This study investigates the potential of Al12E12 (E= N, P) nanoclusters for prospective potential probing and therapy. The adsorption behaviors and docking involving SARS-CoV-2 viruses were studied, revealing the pharmaceutical potential of AlN-MQ and AlP-MQI for inhibiting the virus. Furthermore, the decrease in hardness of the nanoclusters when adsorbed with drug molecules indicates an increase in reactivity of the drug in the resulting complex.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Organic
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Renjith Thomas
Summary: The article utilizes computational approaches to investigate the biological activity of a triazole derivative based on apigenin. The study focuses on the molecular and electronic features, and utilizes the electron density method to assess biological activity. The solvation free energy (SFE) values in different solvents indicate higher solubility and promote biological activity. Frontier molecular orbitals provide quantum mechanical descriptors for determining the electronic characteristics. The research demonstrates that delocalized sites and nucleophilic sites contribute to the biological activity, and the presence of an electron acceptor is confirmed by an increase in electrophilicity index. ALIE, LOL, and ELF studies provide reactivity points and electron localization information. According to the findings, the products are efficient drugs for related action.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Organic
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee
Summary: This study emphasizes the importance of impurity-related detection and certification in drug manufacture. It provides insights into the structural and spectral properties of clomipramine and methotrimeprazine HCl, as well as their adsorption on graphene and fullerene. The research investigates the reactivity, electronic and structural properties of these molecules through adsorption analysis. The study also examines the non-covalent interactions and binding with receptors using topological analysis and docking techniques.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Environmental Studies
Maria M. Uzelac, Branislava Srdenovic Conic, Nebojsa Kladar, Stevan Armakovic, Sanja J. Armakovic
Summary: The stability and removal efficiency of HCTZ under different water qualities were investigated. HCTZ was found to be susceptible to hydrolysis, photolysis, and indirect photolysis. The presence of ions in natural waters inhibited HCTZ degradation. The results have important implications for the safe and efficient removal of HCTZ from the environment.
ENERGY & ENVIRONMENT
(2023)
Article
Chemistry, Organic
Aamal A. Al-Mutairi, Y. Shyma Mary, Y. Sheena Mary, Sreejit Soman, Hanan M. Hassan, Monirah A. Al-Alshaikh, Ali A. El-Emam
Summary: The compound 3-(Adamantan-1-yl)-4-(4-fluorophenyl)-1-{[4-(2-methyoxyphenyl)piprazin-1yl]-methyl}-4,5-dihydro-1H-1,2,4-triazole-5-thione (AFT) was synthesized and its spectroscopic properties were investigated experimentally and theoretically. The results showed that AFT possesses good solubility in aqueous medium and significant inhibitory activity against the analgesic protein glutamate receptor.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Physical
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Sreejit Soman
Summary: The chemical and electronic properties of an adamantane-thione derivative, ATT, were investigated experimentally and theoretically. Solvation energies in different solvents were predicted, and acetone was found to be a better solvent. The chemical descriptors of ATT decreased in the solution phase compared to the gas phase. Molecular dynamics simulations provided solvent accessible surface area values for unbound and bound structures of ATT. (c) 2022 Elsevier B.V. All rights reserved.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Organic
P. Vennila, Jamelah S. Al-Otaibi, G. Venkatesh, Y. Sheena Mary, V. Raj, Nivedita Acharjee, P. Tamilselvi
Summary: Important biological compounds BPTC and CPTC were characterized using FT-IR, Raman spectroscopy, NMR, and UV-Vis spectroscopy. Quantum chemical calculations were performed to determine various properties of the compounds, and molecular docking analysis and MD simulation were conducted to assess their binding potential and stability.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Review
Chemistry, Physical
Sanja J. Armakovic, Maria M. Savanovic, Stevan Armakovic
Summary: This paper analyzes the principles and mechanisms of the photocatalytic activity of titanium dioxide (TiO2) as an excellent material for environmental applications. The structural and physical specificities of TiO2 nanoparticles, such as morphology, crystal structure, and electronic and optical properties, have been considered in the context of photocatalytic applications. The influence of factors such as the type and dimensions of photocatalyst particles, solution pH, oxidants/electron acceptors, and light intensity on the photocatalytic properties of TiO2 is discussed. Additionally, the superhydrophilicity of the TiO2 surface and methods for improving photocatalytic properties through aggregation and agglomeration are explored.
Article
Chemistry, Medicinal
G. Prakasha, H. D. Revanasiddappa, B. Jayalakshmi, B. T. B. Prabhakar, Chandan Shivamallu, Prashant M. Viswanath, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Natalia Manturova, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Sanja J. Armakovic, Stevan Armakovic, Shiva Prasad Kollur
Summary: The emerging interest in coordination chemistry and their biological applications has had a novel impact in chemical biology. In this study, a novel benzimidazole derived imine ligand and its Co(III) and Cu(II) complexes were synthesized. The structural elucidations of the compounds were performed, and computational investigations on their properties were conducted. The compounds showed significant anti-proliferative activity against cancer cell lines, and the effect of one compound on neovascularization was evaluated.
Article
Chemistry, Physical
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Martin Kratky, Jarmila Vinsova, Maria Cristina Gamberini
Summary: SERS and vibrational spectroscopic studies of N-butyl-2-isonicotinoylhydrazine-1-carboxamide (INC) at different concentrations are reported. DFT calculations based on a silver cluster model and TD-DFT calculations support the experimental findings. Raman band enhancements in some SERS spectra suggest the contribution of charge transfer interactions to the overall enhancement of INC's Raman modes. The presence of inactive nR bands in the SERS spectrum indicates the chemisorption nature of INC with the silver surface in an inclined orientation according to selection rules. This study establishes a method for accurately quantifying INC and has potential applications in structurally relevant medications.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Jamelah S. Al-Otaibi, Yohannan Sheena Mary, Y. Shyma Mary, Martin Kratky, Jarmila Vinsova, Maria Cristina Gamberini
Summary: Surface enhanced Raman scattering (SERS) experiments were conducted to analyze the adsorption and orientation of BTB on silver colloid, and the results were compared with normal Raman spectra. Density functional theory (DFT) analysis validated the observed spectra of BTB. The BTB molecule interacts with Ag-6 clusters through atoms O-9, F-22, and Br-17 with an energy of -10.67 eV, confirmed by Frontier Molecular Orbitals (FMOs) study. SERS spectral analysis confirmed the tilted orientation of BTB on silver, which was theoretically justified.
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)