Article
Chemistry, Physical
A. Ram Kumar, S. Selvaraj, K. S. Jayaprakash, S. Gunasekaran, S. Kumaresan, J. Devanathan, K. A. Selvam, L. Ramadass, M. Mani, P. Rajkumar
Summary: The spectroscopic properties of syringaldehyde were studied using FT IR, FT Raman, and NMR techniques, as well as high-level quantum chemical calculations. The molecular properties of syringaldehyde were investigated to confirm its structure, and both experimental and theoretical findings were in complete agreement.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Sibel Bilgili, Fehmi Bardak, Etem Kose, Ahmet Atac
Summary: This study examines the spectroscopic and electronic properties of imidazole-based ionic liquids (ILs) using experimental and theoretical approaches. The study provides insights into the structural, vibrational, and electronic characteristics of ILs through various calculations and analytical techniques. The results contribute to a better understanding of the physicochemical properties of ILs.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Kalpana Sharma, Raveendra Melavanki, Sudhir M. Hiremath, Raviraj Kusanur, H. S. Geethanjali, Nagaraja Nagaraja
Summary: In this study, the compounds 3-(2,4-Dichloro-phenyl)-1-pyridin-3-yl-propenone (3DPP) and 5-Phenyl-1-pyridin-3yl-penta-2,4-dien-1-one (5PPD) were synthesized and characterized using spectroscopic and computational methods. The optimized structures and geometric parameters were obtained and compared with experimental data. Molecular docking studies and other analyses were performed to understand the properties of these compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
R. Kanimozhi, V. Arjunan
Summary: The study optimized the structures of 4-nitroindole and 7-nitroindole and analyzed their spectra, finding good correlation between theoretical and experimental results, as well as differences in electron density and local reactivity descriptors of the molecules.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
S. Selvakumari, C. Venkataraju, S. Muthu, Ahmad Irfan, A. Saral
Summary: In this study, the upgraded geometrical structure, electronic and vibrational features of 5-chloro-2-hydroxypyridine were investigated using the B3LYP method with 6-311++G (d, p) basis set. Various molecular properties such as FT-IR and FT-Raman spectra, interaction energy, and electron density were analyzed. Additionally, drug likeness, environmental toxicity properties, and molecular docking were conducted to assess the compound's properties.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
M. Sathish, L. Rajasekaran, D. Shanthi, N. Kanagathara, S. Sarala, S. Muthu
Summary: The study utilized quantum mechanical calculations to determine the structural and spectroscopic parameters of the Indole-3-carboxylic acid (I3CA) molecule, revealing its antimicrobial and anticancer properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Spectroscopy
T. Valarmathi, R. Premkumar, M. R. Meera, A. Milton Franklin Benial
Summary: The DFT studies on the ACAQ molecule include detailed vibrational and spectroscopic investigations, with experimental validation. The analysis reveals the potential bioactivity of ACAQ as an inhibitor for c-Met Kinase protein associated with thyroid cancer, paving the way for the development of novel drugs.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Multidisciplinary
Sadia Noureen, Shaukat Ali, Muhammad Anjum Zia, Muhammad Afzal, Ali Raza Ayub, Mohamed El-Naggar
Summary: New N-heterocyclic compounds with a 1,3,5 triazine core were synthesized by nucleophilic substitution reaction. The physical parameters and chemical reactivity profile of these compounds were optimized by computational methods and characterized by various experimental techniques. The tested compounds exhibited higher antibacterial activity against Gram-negative bacteria and significant antifungal activity. The interaction between the compounds and proteins resulted in conformational changes. Cytotoxicity study demonstrated the safety profile of the compounds.
REACTION CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Physical
Shivaraj B. Radder, Raveendra Melavanki, Umesharaddy Radder, Sudhir M. Hiremath, Raviraj Kusanur, Seema S. Khemalapure
Summary: The present article presents the synthesis and characterizations of 3-(2-hydroxy-3-methoxy-phenyl) 1 (3-nitro-pheny1)-propenone using experimental techniques and computational methods. The comparison between experimental and theoretical data confirms the accuracy of the computational results and provides a better understanding of the experimental spectra. In addition, the properties of the molecule, including NMR analysis and molecular docking studies, are investigated.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
A. Jeelani, S. Muthu, B. Narayana
Summary: The study presented an integrated experimental and theoretical investigation on the molecular structure and FT-IR, FT-Raman, NMR spectra of the title compound using Density Functional Theory (DFT) approach. The correlation between experimental and calculated data was satisfactory, with additional calculations on stabilization energy, Hyperconjugation, and reactive sites within the molecule. Nonlinear optical effects, hyperpolarizability, molecular docking activities, and bioactivity parameters were also analyzed to design a new molecule with good pharmacological profile.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
S. Chithra, G. Mani, M. Kumar, S. Muthu, A. Saral, Fazilath Basha Asif, Ahmad Irfan
Summary: This study characterized the properties of 5-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,3-diol using various spectroscopic analysis methods and computational approaches, and investigated its biological activity in cardiovascular analeptic proteins through molecular docking. The results indicate that the molecule has potential drug likeness properties.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Ibrahim Alfurayj, Rathiesh Pandian, Sarah Springer, Clemens Burda
Summary: A critical factor in achieving tunability in DESs is the variation of HBAs and HBDs. Choline fluoride-based DESs, such as EthalineF, were synthesized and characterized for the first time. Various spectroscopic techniques were used to study EthalineF, and measurements of polarity, density, viscosity, and conductivity were collected. The results showed that EthalineF has a larger solvodynamic radius compared to Ethaline, explaining the lower conductivity despite higher fluidity and solvation dynamics.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
P. V. Sreelaja, C. Ravikumar
Summary: Theoretical studies were conducted on the molecular geometry, vibrational spectra, and electronic properties of the compound, 2-amino-3-nitropyridinium 4-hydroxybenzenesulfonate. Various aspects such as stability, charge transfer, and nonlinear optical properties were investigated, providing insights into the compound's behavior at the molecular level.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
K. Vinoth, V Saravanakannan, P. Senthil Kumar, M. Maria Sylvester, D. J. S. Anand Karunakaran, Avadhut Ramram Deshmukh, T. Ganesh, A. C. Kumbharkhane
Summary: This study conducted a first characterization and signal analysis of low molecular weight aromatic amino acids, revealing their molecular dynamics, dielectric relaxation properties, as well as thermodynamic parameters and correlation factors. Confirmation of inter and intra molecular interactions and mixture groups was done through FT-IR, FT-Raman and NMR analysis.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Sathya Bangaru, Prasath Manivannan
Summary: Herbacetin (HBN) is an antiviral agent of H1N1 influenza virus, with good biological activity demonstrated through research conducted via quantum chemical calculations and spectroscopic techniques.
RESEARCH ON CHEMICAL INTERMEDIATES
(2021)
Article
Biochemistry & Molecular Biology
Sanda Nastasia Moldovean, Diana-Gabriela Timaru, Vasile Chis
Summary: The D2 dopamine receptor plays a crucial role in modulating dopamine release and radiopharmaceutical ligands are used to quantify dopaminergic pathways in the living human brain. This study used molecular dynamics simulations and QM calculations to investigate the interaction mechanisms and binding affinities between three synthetic compounds and the D2 receptor.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Instruments & Instrumentation
C. Oancea, C. Balan, J. Pivec, C. Granja, J. Jakubek, D. Chvatil, V Olsansky, V Chis
Summary: This work aims to characterize ultra-high dose rate pulses (UHDpulse) electron beams using the hybrid semiconductor pixel detector. The Timepix3 (TPX3) ASIC chip was used to measure the composition, spatial, time, and spectral characteristics of the secondary radiation fields from pulsed 15-23 MeV electron beams. Preliminary results highlight both the technique and the detector's ability to measure individual UHDpulses of electron beams delivered in short pulses.
JOURNAL OF INSTRUMENTATION
(2022)
Editorial Material
Chemistry, Physical
Vasile Chis, Monica Focsan, Marc Lamy de la Chapelle, Rui Fausto
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Andrea Simion, Adrian Pirnau, Flaviu R. Turcu, Adriana Vulpoi, Milica Todea, Monica Potara, Mihai Vasilescu
Summary: Functionalized multi-walled carbon nanotubes have been shown to have a direct impact on the diffusion coefficient of water, providing potential control in drug delivery applications. This study utilized NMR spectroscopy to demonstrate this effect and highlighted the importance of molecule choice in functionalization for specific diffusion control.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Spectroscopy
Stefania D. Iancu, Ramona G. Cozan, Andrei Stefancu, Maria David, Tudor Moisoiu, Cristiana Moroz-Dubenco, Adel Bajcsi, Camelia Chira, Anca Andreica, Loredana F. Leopold, Daniela Eniu, Adelina Staicu, Iulian Goidescu, Carmen Socaciu, Dan T. Eniu, Laura Diosan, Nicolae Leopold
Summary: SERS analysis coupled with classification algorithms is a promising candidate for point-of-care medical diagnosis. However, there are still gaps in our understanding of the biochemical information provided by SERS analysis of biofluids. This study provides a systematic analysis of the molecular information obtained from SERS analysis of serum and urine samples from breast cancer patients and controls, and compares the performance of different machine learning algorithms for sample classification.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Review
Plant Sciences
Georgiana Dretcanu, Ioana Stirbu, Nicolae Leoplold, Daniel Cruceriu, Corina Danciu, Andreea Stanila, Anca Farcas, Ileana Monica Borda, Cristian Iuhas, Zorita Diaconeasa
Summary: There has been a significant shift in the global collective mindset towards prevention rather than treatment, leading to the popularity of plant-based diets among consumers. Flavonoids, a type of bioactive compound, have garnered attention from researchers for their potential in preventing and treating various types of cancers. This review aims to inform readers about the diversity, accessibility, and importance of flavonoids as biomolecules essential for optimal health, with a focus on their potential in cancer prevention. Additionally, the review discusses alternative methods, such as genetic manipulation, for obtaining higher amounts of flavonoids.
Article
Biophysics
Loredana F. Leopold, Cristina Coman, Doina Clapa, Ioana Oprea, Alexandra Toma, Stefania D. Iancu, Lucian Barbu-Tudoran, Maria Suciu, Alexandra Ciorita, Adrian I. Cadis, Laura Elena Muresan, Ioana Mihaela Perhaita, Lucian Copolovici, Dana M. Copolovici, Florina Copaciu, Nicolae Leopold, Dan C. Vodnar, Vasile Coman
Summary: This study evaluated the effects of large-scale TiO2 and ZnO nanoparticles on in vitro-grown soybean plants. The results showed that ZnO nanoparticles exhibited higher toxicity compared to TiO2, leading to negative effects on plant growth and metabolic processes.
COLLOIDS AND SURFACES B-BIOINTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Andrei Stefancu, Julian Gargiulo, Geoffry Laufersky, Baptiste Auguie, Vasile Chis, Eric C. Le Ru, Min Liu, Nicolae Leopold, Emiliano Cortes
Summary: Plasmonic nanoparticles can drive chemical reactions by utilizing sunlight and controlling the interface between nanoparticles and molecules. By modifying the energy landscape and controlling the selectivity of charge and energy transfer, as well as vibrational pumping rate, the selectivity of plasmon-driven chemical reactions can be controlled. This provides a method for selectively targeting chemical bonds by changing the metal-molecule interface.
Article
Agriculture, Multidisciplinary
Adrian Pirnau, Ioana Feher, Costel Sarbu, Ariana Raluca Hategan, Francois Guyon, Dana Alina Magdas
Summary: This study aims to establish a new and innovative approach to differentiate alcoholic beverages, such as wines and fruit distillates, and increase the discrimination rate of the developed models. The combination of H-1-NMR spectroscopy and an appropriate statistical approach proved to be an effective tool for the differentiation of alcoholic beverages.
JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE
(2023)
Article
Spectroscopy
Cs. Mueller Molnar, S. Cinta Pinzaru, V. Chis, I. Feher, B. Glamuzina
Summary: Cylindrospermopsin (CYN), a cyanotoxin occurring in environmental waters, can be effectively detected and monitored using Raman and SERS spectroscopy, showing promising applications in environmental monitoring.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Pharmacology & Pharmacy
Raluca Pele, Gabriel Marc, Ioana Ionut, Cristina Nastasa, Ionel Fizesan, Adrian Pirnau, Laurian Vlase, Mariana Palage, Smaranda Oniga, Ovidiu Oniga
Summary: The study focuses on developing hybrid molecules with significant therapeutic properties for human pharmaceutical purposes. The addition of a third phenolic group greatly influenced the antioxidant activity of the synthesized compounds. The synthesized compounds also demonstrated higher cytotoxicity against cancerous cells and high cytocompatibility with normal cells.
Article
Chemistry, Analytical
Miguel Peixoto de Almeida, Carla Rodrigues, Angela Novais, Filipa Grosso, Nicolae Leopold, Luisa Peixe, Ricardo Franco, Eulalia Pereira
Summary: The development of a rapid, reliable, and low-cost method for discriminating clinically relevant bacteria, particularly the WHO Global Priority 1 Critical Pathogens, is crucial. In this study, the researchers developed and validated a protocol using surface-enhanced Raman spectroscopy (SERS) with silver nanostars to discriminate species and antibiotic resistant clones of Acinetobacter baumannii and Klebsiella pneumoniae. The SERS procedure, combined with multivariate data analysis, successfully differentiated between and within the species. This pilot study highlights the potential of SERS for rapid discrimination in point-of-care applications.
Article
Biochemistry & Molecular Biology
Mihaela Mic, Adrian Pirnau, Calin G. Floare, Mariana Doina Palage, Ovidiu Oniga, Gabriel Marc
Summary: The aim of this research was to obtain a supramolecular complex between a strong antioxidant compound and β-cyclodextrin to enhance its antioxidant activity. The inclusion complex was formed in aqueous solution with a 1:1 stoichiometry and an equilibrium constant was determined. Hydrophobic interactions were found to be the key interactions in the complex. H-1 NMR spectroscopy and 2D NMR suggested the orientation of the aromatic ring inside the β-cyclodextrin cavity. The antiradical activity of the complex was delayed compared to the free compound.
Article
Pharmacology & Pharmacy
Ovidiu Crisan, Gabriel Marc, Cristina Nastasa, Smaranda Oniga, Laurian Vlase, Adrian Pirnau, Ovidiu Oniga
Summary: Millions of people die from cancer every year, prompting the need for new anticancer agents with better activity and selectivity. Thiazolidinediones, known for their antihyperglycemic properties, are being investigated for their antiproliferative effects. In this study, a new series of symmetric bis 5-arylidene-thiazolidine-2,4-diones were synthesized and showed promising binding affinity to K-Ras oncoprotein, particularly compounds 5b and 5h. Molecular dynamics simulation predicted the stability of the resulting complexes of these compounds with K-Ras.
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)
