Review
Biochemistry & Molecular Biology
Teresa Glomb, Piotr Swiatek
Summary: The development of new 1,3,4-oxadiazole derivatives as antimicrobial agents shows promising potential, with many new compounds displaying higher activity compared to known antibiotics and other antimicrobial agents.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Physical
Sunil L. Dhonnar, Vishnu A. Adole, Rahul A. More, Nutan V. Sadgir, Bapu S. Jagdale, Thansing B. Pawar, Mohamed I. Elzagheid, Lydia Rhyman, Ponnadurai Ramasami
Summary: This study synthesized and analyzed two novel oxadiazole derivatives using experimental and computational methods, and investigated their spectra, structural parameters, charge transfer, and reactivity. The experimental results showed that these compounds exhibited moderate antibacterial and antifungal activity.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Applied
Edward Stacey, Matthew G. Quesne, C. Richard A. Catlow
Summary: We conducted a comprehensive study on the calculated lattice and cohesive energies of pure silica zeolites and pure microporous alumino-phosphates (ALPOs). DFT-based molecular mechanical and quantum mechanical methods were employed to calculate lattice and cohesive energies. The results indicate that the siliceous zeolites and microporous ALPOs are metastable compared to α-Quartz and Berlinite, with the DFT methods yielding values closer to experimental data than interatomic potential based methods. However, for the ALPO systems, the DFT calculations give higher energies than interatomic potential based methods, deviating significantly from experimental values. Possible reasons for this discrepancy are discussed.
MICROPOROUS AND MESOPOROUS MATERIALS
(2023)
Article
Chemistry, Physical
Andrea Daru, Carlos Martin-Fernandez, Jeremy N. Harvey
Summary: This article presents a mechanistic investigation of the iron-catalyzed Kumada reaction involving clusters as active species. It suggests that 11- and 13-coordinated clusters are fundamental for initiating the reaction, and proposes a classic initiation step.
Article
Biochemistry & Molecular Biology
Ulviye Acar cevik, Ismail Celik, Ufuk Ince, Zahra Maryam, Iqrar Ahmad, Harun Patel, Yusuf Ozkay, Zafer Asim Kaplancikli
Summary: In this study, a new series of 1,3,4-thiadiazole derivatives were synthesized, characterized, and evaluated for their biological activities. The structures of the final compounds were determined using various analytical techniques. The synthesized compounds were tested for their antimicrobial activity against bacteria and fungi, and compounds 3f and 3g showed remarkable antifungal activity. Docking experiments and molecular dynamics simulations were used to understand the binding forms and validate the theoretical studies of selected compounds. Density functional theory (DFT) calculations were performed to predict the reactivity and chemical characteristics of the compounds, and the results were correlated with experimental data. Additionally, computational estimation was carried out to predict the ADME properties of the most active compound 3f.
CHEMISTRY & BIODIVERSITY
(2023)
Article
Chemistry, Medicinal
Abdulraheem S. A. Almalki, Syed Nazreen, Azizah M. Malebari, Nada M. Ali, Ahmed A. Elhenawy, Abdullah A. A. Alghamdi, Abrar Ahmad, Sulaiman Y. M. Alfaifi, Meshari A. Alsharif, Mohammad Mahboob Alam
Summary: The newly synthesized 1,2,3-triazole-incorporated thymol-1,3,4-oxadiazole derivatives exhibit promising anticancer and antimicrobial activities, with compound 9 showing significant effects against multiple cell lines.
Article
Chemistry, Applied
Marcos Lopes Araujo, Gilvan Aguiar Correia, Wagner Alves Carvalho, Lidia Sergeevna Shul'pina, Yuriy Nikitovich Kozlov, Georgiy Borisovich Shul'pin, Dalmo Mandelli
Summary: This paper investigated the oxidation of 2-butanol using different ligands in aqueous solutions. It was found that the addition of PCA, 5MPCA, and 3TFMPZOLE improved the reaction performance, while other ligands led to lower accumulation of products. DFT studies suggested that metal-ligand pi-back-bonding could be responsible for the reaction activity increase.
Article
Biochemistry & Molecular Biology
Kinga Paruch, Anna Biernasiuk, Anna Berecka-Rycerz, Anna Hordyjewska, Lukasz Popiolek
Summary: Antibiotic resistance is a global issue with a lack of effective antimicrobial agents. The 3-acetyl-2,5-disubstituted-1,3,4-oxadiazolines may be a promising starting point for the development of new antimicrobial agents. Particularly, the 1,3,4-oxadiazole derivative with 5-nitrofuran-2-yl substituent showed strong bactericidal effect against Staphylococcus spp. and no cytotoxicity to normal cells.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Applied
Mohammad Shahwaz Ahmad, Mohd Khalid, Mohammad Shahnawaz Khan, Mohammad Shahid, Musheer Ahmad, Haris Saeed, Mohammad Owais, Mo Ashafaq
Summary: By designing two dinuclear Cu (II) complexes with different substituents, the study investigated their biological activities. The results showed that one of the complexes exhibited enhanced catecholase activity and antibacterial properties.
APPLIED ORGANOMETALLIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Imad Ahmad, Aleksey E. E. Kuznetsov, Abdul Saboor Pirzada, Khalaf F. F. Alsharif, Maria Daglia, Haroon Khan
Summary: In this study, the drug-related properties of 4-Hydroxyisoleucine were determined using ADMETLab 2.0. The results showed that it possesses important drug-like physicochemical properties and is compliant with drug-ability rules. It also has satisfactory cell permeability and is non-toxic to both the environment and human body.
FRONTIERS IN CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Ryan D. D. Cohen, Jared S. S. Wood, Yu-Hong Lam, Alexei V. V. Buevich, Edward C. C. Sherer, Mikhail Reibarkh, R. Thomas Williamson, Gary E. E. Martin
Summary: Density functional theory (DFT) benchmark studies were conducted to evaluate the accuracy of predicting H-1 and C-13 NMR chemical shifts. A carefully selected dataset of 50 small organic molecules was used to assess the performance of different DFT methodologies, basis sets, solvent models, and gauge-referencing schemes. The best results were obtained using WP04/6-311++G(2d,p) and omega B97X-D/def2-SVP for H-1 and C-13 NMR chemical shift predictions, respectively, when combined with the PCM solvent model and GIAO method. Geometries should be optimized at the B3LYP-D3/6-311G(d,p) level including the PCM solvent model for the best accuracy. Predictions for 20 organic compounds and natural products showed good agreement with experimental values, with maximum deviations of less than 0.5 ppm for H-1 and 6.5 ppm for C-13.
Article
Chemistry, Organic
Mohammad H. Rababa, Majd M. Alsaleh, Alaa A. Abusamhadaneh, Eyad A. Younes, Iyad Y. Natsheh, Anas J. Rasras
Summary: This study discusses the synthesis and biological activity of new 1,3,4-oxadiazole derivatives. The development of new drugs has become imperative to protect human life due to increasing multidrug resistant bacteria (MDR). The objective is to develop new water soluble antibacterial drugs from cheap and commercially available materials.
CURRENT ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Mirsada Salihovic, Mirha Pazalja, Selma Spirtovic Halilovic, Elma Veljovic, Irma Mahmutovic-Dizdarevic, Suncica Roca, Irena Novakovic, Snezana Trifunovic
Summary: Two new Schiffbases derived from L-cysteine and substituted benzaldehyde were synthesized and characterized by experimental and theoretical methods. The compound with chlorine in the structure showed the best antimicrobial activity against a variety of bacteria and yeasts. The calculated quantum chemical descriptors of the compounds were found to be closely related to their antimicrobial activity.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
N. Elangovan, S. Sowrirajan, Natarajan Arumugam, Abdulrahman I. Almansour, Sakkarapalayam M. Mahalingam, S. Kanchana
Summary: In this study, a molecule was synthesized and its structure was characterized using spectroscopic techniques. The geometric characteristics, vibrational wavenumbers, and electrical properties of the molecule were investigated. The effects of different solvents on the molecule's properties were also analyzed. Nonlinear optical properties and molecular docking techniques were employed to further study the molecule.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Review
Chemistry, Multidisciplinary
Ruimin Wang, Binli Wang, Abubakar Sadiq Abdullahi, Hongjun Fan
Summary: This review summarizes the recent theoretical progress on the well-defined surfaces of TiO2 crystalline. It focuses on the structures, adsorptions, and reactions on the surface and at the interface. Theoretical methods and models, as well as applications of TiO2 in various fields, are discussed in detail.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2023)
Article
Forestry
Osman Emre Ozkan
Summary: This study investigated the effects of cryogenic temperatures on the mechanical properties of beech wood, showing that the bending strength and modulus of elasticity of the wood increased during freezing. The increase in mechanical strength properties could be attributed to the freezing of water, hardening of wood cell walls, decreasing intermolecular distance, increasing intermolecular force, and stabilization of crystalline structure.
EUROPEAN JOURNAL OF WOOD AND WOOD PRODUCTS
(2021)
Article
Chemistry, Physical
Hasan Yakan, M. Serdar Cavus, Belma Zengin Kurt, Halit Muglu, Fatih Sonmez, Emre Guzel
Summary: The study presents the design, synthesis, characterization, and antioxidant properties investigation of a series of novel asymmetric bis-isatin derivatives containing urea/thiourea moiety. Some of the compounds showed promising antioxidant activity, especially those with thiourea moiety, and the structure-activity relationship was explored theoretically and computationally.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
M. Serdar Cavus, Hasan Yakan, Cihan Ozorak, Halit Muglu, Temel Kan Bakir
Summary: New symmetric N,N'-bis(thioamido)thio/carbohydrazones were prepared and evaluated as corrosion inhibitors and antioxidants, showing good inhibitory and antioxidant properties.
RESEARCH ON CHEMICAL INTERMEDIATES
(2022)
Article
Forestry
Osman Emre Ozkan, Ali Temiz, Onder Tor, Hasan Vurdu
Summary: In this study, the effectiveness of fire retardants on Anatolian black pine wood was investigated through treatment and post-heat treatment. The results showed that the treated wood had improved dimensional stability, mechanical strength, and long-term fire protection.
Article
Biochemical Research Methods
Merve Zurnaci, Izzet Sener, Mahmut Gur, Nesrin Sener
Summary: In this study, a two-step reaction mechanism was designed to synthesize a new class of phenanthroimidazole-thiadiazole hybrid derivatives, which exhibit fluorescence properties. The structures of the synthesized derivatives were determined using various analytical methods, and their absorption and emission spectra, as well as other photophysical properties, were investigated through spectroscopic analysis.
JOURNAL OF FLUORESCENCE
(2022)
Article
Chemistry, Multidisciplinary
Halit Muglu, Belma Zengin Kurt, Fatih Sonmez, Emre Guzel, M. Serdar Cavul, Hasan Yakan
Summary: A series of novel bis(thio/carbohydrazone) compounds were synthesized and their structures were elucidated using various spectroscopic techniques. The compounds exhibited antioxidant activity, with thiourea-based compounds showing better activity than urea-based compounds. Among them, compound 11 showed the highest antioxidant activity. DFT calculations were performed to analyze the electronic characteristics and bond properties of the compounds.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Archaeology
Ezgin Yetis, Murat Eroglu, Bekir Eskici, Mahmut Gur, Kiymet Deniz, Yusuf Kagan Kadioglu
Summary: This study aims to investigate the techniques used in the decorative wall paintings found in the Suleyman Pasha Mosque in Edirne, Turkey. Through various analytical methods, it has been determined that these paintings were created on wet plaster.
STUDIES IN CONSERVATION
(2023)
Article
Materials Science, Paper & Wood
Osman Emre Ozkan
Summary: This study evaluated the effect of different freezing temperatures on the impact bending strengths of different types of wood. The results showed that the impact bending strength generally increased for softwood species but decreased for hardwood during freezing. The largest drop in impact bending strength was observed in beech wood at -196 degrees Celsius.
Article
Forestry
Ebru Ozdeniz, Hanife Akca, Suleyman Taban, Kerim Guney, Mahmut Gur, Osman Emre Ozkan, Fevziye Kesbic, Latif Kurt
Summary: This study investigated the relationship between antimicrobial activities and mineral contents of endemic gypsophyte plants growing in extreme habitats. The findings showed that these plants have strong antimicrobial potential and the accumulation of calcium and iron may be related to their antimicrobial activity.
KASTAMONU UNIVERSITY JOURNAL OF FORESTRY FACULTY
(2022)
Article
Chemistry, Medicinal
Yeliz Demir, Cuneyt Turkes, Muhammet S. Cavus, Musa Erdogan, Halit Muglu, Hasan Yakan, Sukru Beydemir
Summary: New Schiff base-bearing thiosemicarbazones were synthesized from 4-hydroxy-3,5-dimethoxy benzaldehyde and various isocyanates. The structures of the synthesized molecules were elucidated and their spectroscopic properties were determined using density functional theory calculations. The compounds exhibited potent inhibition effects against acetylcholinesterase and human carbonic anhydrases, and molecular docking studies confirmed the binding affinities of the most potent derivatives.
ARCHIV DER PHARMAZIE
(2023)
Article
Chemistry, Multidisciplinary
Halit Muglu, Muhammet Serdar Cavus, Temel Kan Bakir, Hasan Yakan
Summary: A series of new bis(thiosemicarbazones) have been synthesized and characterized. The compounds exhibited varying inhibition activities depending on the attached groups. DFT calculation and QTAIM analysis were used to investigate the spectral and electronic properties of the compounds and their intramolecular interactions. The relationship between the compounds and their antioxidant activity properties was also explored.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Halit Muglu, Fatih Sonmez, M. Serdar Cavus, Belma Z. Kurt, Hasan Yakan
Summary: This study reports the synthesis, spectroscopic elucidation, and investigation of antioxidant properties of new Schiff bases based on isatin and (thio)/carbohydrazone derivatives. The structures of the synthesized compounds were determined by FT-IR, H-1-NMR, and C-13-NMR spectroscopic methods and elemental analysis. Their antioxidant activities were evaluated using DPPH, ABTS, and CUPRAC assays. Most of the synthesized compounds showed antioxidant activities, with compound 3 exhibiting the strongest activity. Thiocarbohydrazone compounds exhibited higher antioxidant activity than carbohydrazones. The results of electron donating ability and single electron transfer enthalpy calculations suggested that thiocarbohydrazone compounds could perform SET reactions more easily than carbohydrazones.
RESEARCH ON CHEMICAL INTERMEDIATES
(2023)
Article
Materials Science, Multidisciplinary
Sitki Aktas, Fatih Unal, Mustafa Sukru Kurt, Mumin Mehmet Koc, Tayfun Arslan, Mahmut Gur, Burhan Coskun, Zohre Gorunmez Gungor
Summary: A copper(II) phthalocyanine with a tetrachalcone substitution was synthesized through cyclotetramerization of phthalonitrile using anhydrous CuCl2. The resulting CuPc was thermally coated on WOx thin films to form an In/WOx/CuPc/In heterojunction. The thin film surface was characterized using SEM and EDX, while XRD was used to determine the crystal structure. I-V plots under dark and various illumination levels showed that the heterojunction exhibited photovoltaic properties. The heterojunction also showed negative differential resistance (NDR) characteristics and self-powered photodiode behaviors.
Article
Chemistry, Multidisciplinary
Muhammet Serdar Cavus, Hasan Yakan, Ceren Baskan, Musa Erdogan, Halit Muglu
Summary: New thio/carbohydrazone derivatives (1-10) were synthesized and their chemical structures were determined by UV-Vis, IR, H-1 NMR, C-13 NMR spectroscopy, and elemental analysis. The antimicrobial activities of the compounds were evaluated against Gram-positive, Gram-negative, and yeast using disc diffusion and microdilution methods. The study also investigated the interaction between the compounds and plasmid DNA.
RESEARCH ON CHEMICAL INTERMEDIATES
(2023)
Article
Chemistry, Multidisciplinary
Hakan S. Sayiner, Mehmet Yilmazer, Aisha T. Abdelsalam, Mohamed A. Ganim, Cengiz Baloglu, Yasemin Celik Altunoglu, Mahmut Gur, Murat Saracoglu, Mohamed S. Attia, Safwat A. Mahmoud, Ekram H. Mohamed, Rabah Boukherroub, Nora Hamad Al-Shaalan, Sarah Alharthi, Fatma Kandemirli, Mohammed A. Amin
Summary: In this study, 1,3,4-thiadiazole molecules were successfully synthesized and characterized. The antibacterial activity of these molecules was found to inhibit the growth of certain bacteria strains. Docking study supported the experimental results and further investigations were conducted on the interaction between these molecules and DNA.
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)