Article
Chemistry, Physical
S. K. Alghamdi, F. Abbas, R. K. Hussein, A. G. Alhamzani, N. T. El-Shamy
Summary: In this study, the spectral and electronic properties of a molecule were explored using density functional theory, and its antifungal activity was evaluated using molecular docking. The results showed that the molecule had considerable chemical activity and favorable drug-like properties. The molecular docking study confirmed its strong inhibitory potential against the target enzyme for antifungal medications. These findings are important for the development of new antifungal drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Faheem Abbas, Mohamed Attia, Suzan K. Alghamdi, Ghada A. Khouqeer, Rageh K. Hussein
Summary: In this study, the spectroscopic characterization, electronic structure, ADMET evaluation, and molecular docking assessment of 2,6-Bis(phenylamino)-4-(iminophenyl)benzoquinone as an anticancer drug were reported. The results demonstrated its potential as an anticancer drug, as it exhibited stable binding to the NQO1 receptor protein. ADMET parameters and drug-likeness evaluation based on Lipinski's rule of five also indicated its potential for safe oral bioavailability.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
M. Latha Beatrice, S. Mary Delphine, M. Amalanathan, M. Sony Michael Mary, H. Marshan Robert, K. Thibi Mol
Summary: The study examines the Methyl 4-methoxybenzoate (M4MB) molecule through experimental and theoretical spectroscopic investigations, aiming to identify its structural and biological properties. Experimental FT-IR and FT-Raman spectra, UV-Vis spectrum, computational electronic properties, NMR spectra, NBO analysis, Fukui function, MEP analysis, RDG analysis, and docking studies provide insights into the reactivity, weak interactions, and chemical stability of the molecule. In-vitro analysis with fungal and bacterial pathogens further elucidates the biological aspects of the molecule.
JOURNAL OF MOLECULAR STRUCTURE
(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, Physical
P. Venkata Ramana, Tom Sundius, S. Muthu, K. Chandra Mouli, Y. Rama Krishna, K. Venkata Prasad, R. Niranjana Devi, Ahmad Irfan, C. Santhamma
Summary: The investigation focuses on the optimization geometry, spectra analysis, vibrational frequencies, and molecular interactions of Bendamustine, an anti-cancer drug. DFT/B3LYP calculations were used to model the spectra and analyze the properties of the molecule. The study provides valuable insights into the stability and reactivity of the drug.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Debora H. Almeida de Brito, Francisco W. Q. Almeida-Neto, Lyanna R. Ribeiro, Emanuel P. Magalhaes, Ramon R. P. P. Bezerra de Menezes, TiagoL. Sampaio, Alice M. C. Martins, Paulo N. Bandeira, Marcia M. Marinho, Emmanuel S. Marinho, Antonio C. H. Barreto, Pedro de Lima-Neto, Gilberto D. Saraiva, Kirley M. Canuto, Helcio S. dos Santos, Alexandre M. R. Teixeira, Nagila M. P. Silva Ricardo
Summary: The study investigated the inhibitory effects of the chalcone BNZTHP against T. cruzi, demonstrating higher activity on trypomastigote forms and a more powerful inhibitory effect compared to benznidazole. Molecular docking studies indicated good affinity of the compound towards key enzymes in T. cruzi, making it a promising candidate for Chagas disease treatment development.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Multidisciplinary Sciences
Cengiz Ipek, Hacer Gumus, Merve Simsek, Murat Tosun
Summary: This study investigates the molecular structure and protein-ligand interaction mechanisms of thiophene-containing compounds using theoretical analysis and molecular docking calculations. It evaluates the pharmaceutical activities of these compounds against COVID-19 diseases.
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
(2023)
Article
Chemistry, Physical
Tatiana Rodrigues Garcia, Paulo de Tarso Cavalcante Freire, Paulo Nogueira Bandeira, Amanda Pereira de Sousa, Murilo Sergio da Silva Juliao, Tigressa Helena Soares Rodrigues, Marcia Machado Marinho, Emmanuel Silva Marinho, Francisco Wagner Queiroz Almeida-Neto, Maria Kueirislene Amancio Ferreira, Antonio Wlisses da Silva, Jane Eire Silva Alencar de Menezes, Aldeneide Soares de Paiva, Joao Pedro da Hora, Antonio Cesar Honorato Barreto, Helcio Silva dos Santos, Alexandre Magno Rodrigues Teixeira
Summary: In this study, a novel ibuprofen derivative was synthesized and characterized using various spectroscopic techniques, and its structural and spectroscopic properties were investigated through DFT calculations. In vivo experiments demonstrated that the ibuprofen derivative had analgesic properties, was non-toxic, and showed potential as an oral drug based on its pharmacokinetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
H. Marshan Robert, D. Usha, M. Amalanathan, R. Racil Jeya Geetha, M. Sony Michael Mary
Summary: A detailed spectroscopic study was conducted on the structural behavior of the C-nitro compound 4-nitrobenzohydrazide (4NBH), utilizing FT-IR, FT-Raman, UV-visible, and NMR techniques. The molecular structure was optimized and normal coordinate analysis performed to assign vibrational spectra comprehensively. Natural bond orbital analysis explained stability and hydrogen bonding within the molecule, while UV-Vis spectrum and TD-DFT method were used to calculate electronic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Jyotshna Saikia, Th. Gomti Devi, T. Karlo
Summary: This study focuses on the synthesis and spectroscopic characterization of a Pb(II) complex with DL-alanine using various techniques. Theoretical analysis and computational simulations were performed to investigate the reactivity, charge delocalization, and metal-ligand interactions of the complex. Experimental results were in agreement with the theoretical assignments. Additionally, computational docking was used to study the binding modes of the complex with a protein involved in lead elimination.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Deepak Kumar, Navneet Gauri, Navneet Kaur
Summary: An anthraquinone derivative (AQ) was synthesized and studied for its interaction with calf thymus DNA (ctDNA) using spectroscopic techniques, thermodynamics, and computational approaches. The results showed that AQ binds to ctDNA through groove binding mode, which was supported by various experimental methods. Thermodynamic analysis indicated that AQ-ctDNA binding is driven by entropy and hindered by enthalpy, with the main interaction being hydrophobic. Molecular modeling suggested that AQ might target the A-T rich region of ctDNA.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
M. Thirunavukkarasu, G. Balaji, D. Shanthi, P. Prabakaran, Ahmad Irfan, S. Muthu
Summary: This study described the solvation effects and spectroscopic characterization of Fmoc-OSu using experimental approaches and quantum computations, analyzing the structure, reactivity, and bioactivity of the compound in different media, and examining its interactions with cancer cell proteins through molecular docking.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Hatice Vural
Summary: A new Cu(II) complex of pyrimidine-4-carboxylic acid was synthesized and characterized using various techniques. The complex exhibited a distorted octahedral geometry with six-coordinate around the Cu (II) center and showed good non-linear optical properties in solution.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Neelam Chetry, Th Gomti Devi, T. Karlo
Summary: The vibrational spectroscopic study of L-Threonine and Cd(L-Threonine)(2) complex was performed using various techniques, along with theoretical investigations to predict the interacting sites of the metal complex. The study revealed that the metal-based complex is bioactive and highly reactive.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
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, Organic
Priyanka B. Kole, Shiva Prasad Kollur, H. D. Revanasiddappa, Chandan Shivamallu, Renyer A. Costa, Earle S. A. Junior, Lucas M. Anselmo, Jonathas N. da Silva, Chandrashekar Srinivasa, Asad Syed, Fateh Singh
Summary: This study describes the UV-Visible and FT-IR spectral behavior of highly functionalized diarylmethanes through theoretical investigations. Theoretical and experimental data analyses show good agreement. Molecular dynamics and molecular docking calculations were performed to evaluate the behavior of these molecules in aqueous medium and their pharmacological potential. Additionally, vibrational analysis and HOMO-LUMO analysis were conducted.
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
Plant Sciences
Silvia de Maria Souza, Luciano Santos de Souza, Valdenizia Rodrigues Silva, Milena Botelho Pereira Soares, Daniel Pereira Bezerra, Roberto Wagner da Silva Gois, Horlando Carlota da Silva, Gilvandete Maria Pinheiro Santiago, Gardenia Carmen Gadelha Militao
Summary: In this study, the antiproliferative effects of two natural compounds, pacharin and bauhiniastatin-1, isolated from Bauhinia acuruana on breast cancer cells were investigated. The results showed that both compounds exhibited cytotoxicity against various tumor cell lines, including human breast adenocarcinoma, while having no toxicity on normal cells. The mechanism of action was found to be related to the inhibition of myeloid cell leukemia-1 protein, leading to apoptosis of breast adenocarcinoma cells.
Article
Fisheries
Juliano dos Santos Macedo, Carlos Eduardo Copatti, Emmanoel Vilaca Costa, Felipe Moura Araujo da Silva, Livia Macedo Dutra, Victoria Laysna dos Anjos Santos, Jackson Roberto Guedes da Silva Almeida, Marcos Tavares-Dias, Jose Fernando Bibiano Melo
Summary: This study aimed to investigate the effects of dietary supplementation with Citrus limon extract (CLE) on the growth and immune response of striped catfish juveniles. The results showed that adding 0.4 g CLE/kg feed improved the growth and immune resistance of striped catfish.
AQUACULTURE INTERNATIONAL
(2023)
Article
Chemistry, Applied
Gabriella B. Souza, Tamiris A. C. Santos, Amanda P. S. Silva, Andre L. B. S. Barreiros, Victoria Brandao Nardelli, Ingrid B. Siqueira, Silvio S. Dolabella, Emmanoel Costa, Pericles B. Alves, Ricardo Scher, Roberta P. M. Fernandes
Summary: A series of chalcone derivatives with different substituents were synthesized and evaluated for their antiprotozoal activity. One compound showed remarkable inhibitory effects on the growth of certain protozoa.
NATURAL PRODUCT RESEARCH
(2022)
Article
Chemistry, Inorganic & Nuclear
Jamelah S. S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Renjith Thomas, Renyer Alves Costa
Summary: Computational studies were carried out to investigate the interactions between pyrimidine derivatives and metal clusters (Ag/Au/Cu) in different solvents. Cu clusters showed the highest adsorption energies, while Ag clusters showed the lowest. The negative change in enthalpy indicates that the adsorption processes are exothermic, making them advantageous for drug delivery applications. The electrophilicity index of metal-drug systems was higher than that of the drug alone, indicating increased electrophilicity upon the addition of metal clusters.
JOURNAL OF CLUSTER SCIENCE
(2023)
Article
Plant Sciences
Paulo Michel Pinheiro Ferreira, Livia Queiroz de Sousa, Rayran Walter Ramos de Sousa, Domingos de Jesus Rodrigues, Evaldo dos Santos Moncao Filho, Mariana Helena Chaves, Gerardo Magela Vieira Junior, Marcia dos Santos Rizzo, Livia Alves Filgueiras, Anderson Nogueira Mendes, Daisy Jereissati Barbosa Lima, Claudia Pessoa, Joao Marcelo de Castro e Sousa, Ana Carolina Borges da Cruz Rodrigues, Milena Botelho Pereira Soares, Daniel Pereira Bezerra
Summary: This study evaluates the acute and subacute toxic effects of marinobufagin and its anticancer action. It found that marinobufagin has mild and reversible alterations in key metabolic organs without direct gastrointestinal effects, but can cause acute ataxia, convulsions and death at higher exposure.
JOURNAL OF ETHNOPHARMACOLOGY
(2023)
Article
Chemistry, Applied
Emilly J. S. P. de Lima, Weider H. P. Paz, Nallarett M. Davila Cardozo, Ana Paula A. Boleti, Patricia Souza e Silva, Lincoln T. H. Mukoyama, Felipe M. A. da Silva, Emmanoel V. V. Costa, Josean F. F. Tavares, Ludovico Migliolo, Hector H. F. Koolen
Summary: In this study, the fruit extract of Xylopia benthamii was analyzed using LC-MS/MS, resulting in the identification of 7 alkaloids and 13 diterpenes. Two kaurane diterpenes were isolated from the extract and their structures were confirmed using spectroscopy and mass spectrometry. Compound 11 showed inhibitory effects on bacterial biofilm formation and strong anti-inflammatory activity in BV-2 cells. These findings suggest that compound 11 has potential for the treatment of neuroinflammatory diseases.
NATURAL PRODUCT RESEARCH
(2023)
Article
Chemistry, Organic
Lamya H. Al-Wahaibi, Ali A. El-Emam, Hanan M. Hassan, Y. Sheena Mary, Y. Shyma Mary, Renyer A. Costa, Emmanoel Costa, Victor L. Tananta, Amal A. El-Masry
Summary: In this study, the structural, vibrational, and quantum-chemical properties of 4-bromobenzyl(Z)-N'-(adamantan-1-yl)-4-phenylpiperazine-1-carbothioimidate (4BAPC) were comprehensively described using density functional theory (DFT). The analysis of IR and Raman frequencies, as well as solvation-free energy calculations, provided valuable insights into the characterization and solubility of 4BAPC. Furthermore, molecular docking and molecular dynamics calculations revealed strong evidence for the acetylcholinesterase (AChE) inhibitory potential of 4BAPC.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Biochemistry & Molecular Biology
Rafaela G. A. Costa, Suellen L. R. Silva, Ingrid R. S. B. Dias, Maiara de S. Oliveira, Ana Carolina B. da C. Rodrigues, Rosane B. Dias, Daniel P. Bezerra
Summary: Acute myeloid leukemia (AML) is a heterogeneous disease group with various mutations triggering malignant proliferation. AML relapse is mainly caused by leukemic stem cells (LSCs) with self-renewal capacity and resistance to traditional therapies. LSCs have low oxidative stress levels due to low mitochondrial activity and high ROS-removing pathway activity. Targeting oxidative stress could be a potential strategy to eliminate AML LSCs.
Review
Biochemistry & Molecular Biology
Zeca M. Salimo, Michael N. Yakubu, Emanuelle L. da Silva, Anne C. G. de Almeida, Yury O. Chaves, Emmanoel V. Costa, Felipe M. A. da Silva, Josean F. Tavares, Wuelton M. Monteiro, Gisely C. de Melo, Hector H. F. Koolen
Summary: Bergenin, a glycosidic derivative of trihydroxybenzoic acid, was first discovered in the rhizomes of Bergenia crassifolia. It has aroused interest due to its antioxidant and anti-inflammatory activities, as well as its potential in various other pharmacological activities. Bergenin is widely distributed in many plant species and its derivatives and extracts have been extensively studied, showing no cytotoxicity on healthy cells.
Review
Biochemistry & Molecular Biology
Damiao P. de Sousa, Renan Oliveira S. Damasceno, Riccardo Amorati, Hatem A. Elshabrawy, Ricardo D. de Castro, Daniel P. Bezerra, Vitoria Regina V. Nunes, Rebeca C. Gomes, Tamires C. Lima
Summary: In this review, the authors provide an overview of the mechanisms of pharmacological action of essential oils and their components in various biological systems. They discuss the antioxidant, anti-inflammatory, antitumor, antimicrobial activities, as well as the mechanisms of action against various types of viruses. The data indicate that the chemical diversity in the composition of essential oils allows them to interfere with biological processes at different levels, making them a promising source for the development of new drugs.
Review
Pharmacology & Pharmacy
Paulo Michel Pinheiro Ferreira, Rayran Walter Ramos de Sousa, Dalton Dittz, Joao Marcelo de Castro e Sousa, Francisco Leonardo Torres-Leal, Daniel Pereira Bezerra
Summary: We critically analyzed clinical trials of chloroquine and hydroxychloroquine with or without macrolides during the first wave of COVID-19 and discussed their limitations. The studies showed that these drugs did not show clinical advantages and were not effective in reducing mortality or improving symptoms in COVID-19 patients. The evidence was based mainly on retrospective trials with low quality, making it unreliable for decision-making.
BRAZILIAN JOURNAL OF PHARMACEUTICAL SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Andre de Lima Barros, Emilly J. S. P. de Lima, Jessica Faria, Leonard R. D. Acho, Emerson S. Lima, Daniel P. Bezerra, Elzalina R. Soares, Bruna R. de Lima, Emmanoel Costa, Maria Lucia B. Pinheiro, Giovana A. Bataglion, Felipe M. A. da Silva, Nallaret M. Davila Cardozo, Jose F. C. Goncalves, Hector H. F. Koolen
Summary: This study aims to explore the chemical constituents and biological activities of essential oils from Amazonian plants. By conducting various experiments, certain compounds were identified to have potential cytotoxic and anti-lipase activities.
CHEMISTRY-SWITZERLAND
(2022)
Article
Biochemistry & Molecular Biology
Emmanoel Costa, Cesar A. S. de Souza, Alexandre F. C. Galvao, Valdenizia R. Silva, Luciano de S. Santos, Rosane B. Dias, Clarissa A. Gurgel Rocha, Milena B. P. Soares, Felipe M. A. da Silva, Hector H. F. Koolen, Daniel P. Bezerra
Summary: In this study, the inhibitory effects of D. pycnastera leaf essential oil on the growth of liver cancer cells were investigated both in vitro and in vivo. The results showed that the oil exhibited cytotoxicity and also inhibited tumor mass growth in vivo.
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)