Article
Chemistry, Physical
Meryem Erol, Ismail Celik, Gulcan Kuyucuklu
Summary: In this study, new benzoxazole derivatives were synthesized and their antimicrobial activities were investigated against various bacteria and fungi. Molecular docking and dynamics simulations showed that some compounds interacted well with the DNA gyrase enzyme. Additionally, the predicted ADME profiles of the compounds were in line with important drug design rules.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Biochemistry & Molecular Biology
Meryem Erol, Ismail Celik, Ozlem Temiz-Arpaci, Fatma Kaynak-Onurdag, Suzan Okten
Summary: This study discussed the design, synthesis, and evaluation of a novel series of benzoxazole derivatives, with compound B9 showing significant antimicrobial activity against S. aureus and E. faecalis. B9 also formed important hydrogen bonds at the allosteric site of PBP2a and exhibited moderate ΔE value among all compounds.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Chemistry, Physical
Neha Singh, Aysha Fatima, Meenakshi Singh, Mukesh Kumar, Indresh Verma, S. Muthu, Nazia Siddiqui, Saleem Javed
Summary: In this study, the experimental and computational analysis of menadione was conducted using density functional theory (DFT) and other methods. The vibrational spectra and various molecular parameters of menadione were obtained. The interaction and stability of menadione with proteins were investigated using molecular docking and molecular dynamics simulations.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Organic
Ismail Celik, Meryem Erol, Ozlem Arpaci, Fatma Senol, Ilkay Orhan
Summary: This study evaluated the in vitro inhibitory activity of benzoxazole derivatives with p-tert-butyl at position 2 and acetamide bridged 4-substituted piperazine/piperidine at position 5 against important targets in reducing the adverse effects of Alzheimer's disease. The most active compound, 1 g, inhibited BChE by 54 +/- 0.75% at a concentration of 50 mu M. Molecular docking studies showed that Schrodinger docking scores were more consistent. The compounds exhibited compatible ADME profiles and bioactivity scores with Lipinski and other limiting rules.
POLYCYCLIC AROMATIC COMPOUNDS
(2022)
Article
Biochemistry & Molecular Biology
Sumit Thakral, Devinder Kumar, Samridhi Thakral, Vikramjeet Singh, A. Muni Nagesh, Sneha Verma, Deepak Pandey
Summary: Synthesized 2-halogenatedphenyl benzoxazole-5-carboxylic acids showed significant anti-inflammatory and cytotoxic activities, with compound 6b exhibiting comparable anti-inflammatory activity to standard drug ibuprofen and compound 6c showing superior cytotoxic activity to doxorubicin against human prostate carcinoma epithelial cell lines.
CHEMISTRY & BIODIVERSITY
(2022)
Article
Chemistry, Physical
P. Sangeetha, S. Mullainathan, S. Muthu, Ahmad Irfan, S. Sevvanthi, Fazilath Basha Asif
Summary: Spectroscopic analysis was conducted on the molecule 4-Morpholinepropane sulfonic Acid (4MPSA), using methods such as DFT, IR, Raman, and UV-vis spectra. The study examined the molecular structure, vibrational spectrum, electronic transitions, charge transfer, and various properties such as Molecular Electrostatic Potential and drug likeness. Molecular docking study was also utilized to investigate the biological behavior of the molecule.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemistry & Molecular Biology
Jie Ren, Qi-Wen Zhang, Xian-Jin He, Xiao-Ying Chen, Zi-Dan Zhou, Zhen-Ling Zeng, Zhen Jin, You-Zhi Tang
Summary: A series of benzoxazole-substituted pleuromutilin analogs were designed, synthesized and evaluated for their antibacterial activity. The synthesized derivatives displayed significant in vitro activity, with compounds 50 and 57 exhibiting the most effective antibacterial effect against MRSA. Compound 50 demonstrated superior antibacterial efficacy to tiamulin and did not inhibit the proliferation of RAW 264.7 cells. Molecular docking study showed that compound 50 effectively binds to the active site of the 50S ribosome.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Wu-Ji Lai, Cheng-piao Tian, Jia-Hao Lu, Hua Zhu, Li-he Jiang, Fu-Hou Lei, Li-Qun Shen, Ai-Qun Wu
Summary: This study compared the properties of rhynchophylline and isorhynchophylline in different solutions through calculations and experiments, analyzed their molecular structures and interaction modes, and discussed their differences in pharmacological effects.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Y. Sheena Mary, Y. Shyma Mary, Ozlem Temiz-Arpaci, Rohitash Yadav, Ismail Celik
Summary: This study reports spectroscopic, DFT, and SERS studies of BCAB, showing significant changes in Raman and SERS wavenumbers and interactions with metal surfaces, indicating its potential as an anti-cancer drug. Theoretical calculations suggest stable complex formation with SOCS-2 protein. Analysis indicates a stable interaction between BACB and SOCS-2.
Article
Chemistry, Multidisciplinary
Shoaib Khan, Fazal Rahim, Wajid Rehman, Mohsan Nawaz, Muhammad Taha, Srosh Fazil, Rafaqat Hussain, Syed Adnan Ali Shah, Magda H. Abdellatif
Summary: Drug resistance in diabetes mellitus is a growing clinical problem, and the synthesis of benzoxazole-based sulphonamide derivatives shows potential anti-diabetic activity, with analogue 1 exhibiting promising activity.
ARABIAN JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
Ulviye Acar cevik, Ismail Celik, Aysen Isik, Renjith Raveendran Pillai, Trina Ekawati Tallei, Rohitash Yadav, Yusuf ozkay, Zafer Asim Kaplancikli
Summary: A series of new compounds were designed and synthesized as potential antifungal agents, with compounds 4a and 4b showing better inhibitory activity against Candida albicans than ketoconazole. Molecular docking studies and 100 ns simulations revealed stable interactions between the lead compounds and target proteins, supporting their further analysis as antifungal candidates.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Yingqi Qiu, Yuanmeng Wang, Jiahao Lu, Qinghua Zhu, Li Jia, Fuhou Lei, Liqun Shen, Lihe Jiang, Aiqun Wu
Summary: This study involved the chemical modification of curcumin to obtain tetrahydrocurcumin and demonstrated its enhanced physiological and antioxidant activities compared to curcumin. The computational pharmacology techniques provided a theoretical basis for the development and modification of high-efficiency, low-toxicity drugs that interact with various targets of curcumin in the future.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
A. Herlin Shamina, V. Bena Jothy, Mohd Asif, Malik Nasibullah, Naiyf S. Alharbi, Ghulam Abbas, S. Muthu
Summary: This article reports the one-pot synthesis of (E)-5-bromo-3-(phenylimino)indolin-2-one compound, and validates it using density functional theory. It also evaluates the compound's anticancer activity and demonstrates its antimicrobial properties through molecular docking. The article further analyzes the stability and properties of the compound in different solvents using experimental and theoretical data.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
G. Kanimozhi, S. Tamilselvan, Krishna Murthy Potla, J. N. Cheerlin Mishma, Feride Akman, M. Vimalan, Naiyf S. Alharbi, Ghulam Abbas, S. Muthu
Summary: An organic chemical compound, 4 '-(bromomethyl)-[1,1 '-biphenyl]-2-carbonitrile, was synthesized and characterized experimentally and computationally. The geometry of the molecule was determined using computational approaches and compared with experimental results. The compound's vibration modes and functional groups were identified using FTIR and FT-Raman spectroscopic techniques. The electronic transitions and other properties of the compound were analyzed and compared between calculated and measured spectra. The compound also satisfied Lipinski's rule of five and was successfully docked to a protein using molecular docking.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
G. Vijayakumari, N. Iyandurai, A. Thamarai, Jamal M. Khaled, Ghulam Abbas, S. Muthu
Summary: This study used spectral data analysis and density functional theory simulation to explore the impact of the compound on biology and medicine, and found that clemastine is the most effective anti-allergic drug for use in contemporary therapeutic targets.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
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, 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)
Article
Crystallography
Mohammad M. Al-Sanea, Olivier Blacque, Ahmed A. B. Mohamed, Edward R. T. Tiekink, Ali A. El-Emam
Summary: This is a triclinic compound with the chemical formula C18H17BrF3N3S. The unit cell parameters are a = 8.6380 Å, b = 14.5082 Å, c = 14.8000 Å, and the angles are alpha = 98.177°, beta = 97.015°, gamma = 91.111°. The crystal has a volume of 1820.89 Å3 and belongs to the space group P1 with 4 molecules in the unit cell. The crystal structure is well characterized.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES
(2023)
Article
Crystallography
Lamya H. Al-Wahaibi, Olivier Blacque, Nora H. Al-Shaalan, Edward R. T. Tiekink, Ali A. El-Emam
Summary: The crystal structure of the substance is triclinic with space group P(1) over bar (no.2). The lattice parameters are a=6.8528(3) angstrom, b=11.3498(5) angstrom, c=13.3896(9) angstrom, α=114.083(5)degrees, β=104.326(4)degrees, γ=90.369(3)degrees. The volume is V=914.38(9) angstrom(3), with unit cell Z=2. The R-gt(F) is 0.0844, wR(ref)(F-2) is 0.2217, and the temperature is T=160 K.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES
(2023)
Article
Crystallography
Mohammad M. Al-Sanea, Mohammed S. M. Abdelbaky, Santiago Garcia-Granda, Ahmed A. B. Mohamed, Edward R. T. Tiekink, Ali A. El-Emam
Summary: This is the molecular formula and crystal structure parameters of a chemical substance.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES
(2023)
Article
Crystallography
Lamya H. Al-Wahaibi, Olivier Blacque, Edward R. T. Tiekink, Ali A. El-Emam
Summary: The substance is triclinic, with specific parameters and cell parameters given, indicating its crystal structure.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES
(2023)
Article
Crystallography
Lamya H. Al-Wahaibi, Olivier Blacque, Edward R. T. Tiekink, Ali A. El-Emam
Summary: This paragraph provides the structural parameters of a C13H10ClN3O crystal.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES
(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
Crystallography
Lamya H. Al-Wahaibi, Mohammed S. M. Abdelbaky, Santiago Garcia-Granda, Guido J. Reiss, Edward R. T. Tiekink, Ali A. El-Emam
Summary: C18H21FN2O is a triclinic compound with P(1) space group. The cell parameters are a=10.6377(5) Å, b=14.4869(7) Å, c=21.0557(13) Å, α=98.583(5)°, β=91.979(4)°, γ=90.101(4)°. The volume is 3206.5(3) ų and there are 8 molecules in the cell. The R-gt(F) value is 0.0815, wR(ref)(F-2) value is 0.1930, and the temperature is 172 K.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES
(2023)
Article
Crystallography
Fatmah A. M. Al-Omary, Olivier Blacque, Fahdah S. Alanazi, Edward R. T. Tiekink, Ali A. El-Emam
Summary: C13H8Br2N2OS2 is a monoclinic crystal with space group Pc (no. 7), with lattice parameters a = 13.4050(4) angstrom, b = 4.7716(1) angstrom, c = 11.7303(4) angstrom, and β = 105.885(3) degrees. The unit cell volume is 721.66(4) angstrom(3) and contains 2 molecules. The R-gt(F) value is 0.0294 and the wR(ref) (F-2) value is 0.0808, with the study conducted at 160K.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES
(2023)
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)