Article
Chemistry, Physical
Sofian Gatfaoui, Noureddine Issaoui, Silvia Antonia Brandan, Mouna Medimagh, Omar Al-Dossary, Thierry Roisnel, Houda Marouani, Aleksandr S. Kazachenko
Summary: The structure of BD(NO3)(2) was determined by X-ray crystallography, and various physical and chemical properties were analyzed through calculations and experimental measurements. The compound exhibits specific characteristics in terms of crystal structure, 3D arrangement, and electronic structure.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Bajrang Lal, Sachin Kumar, Ram Kumar Tittal, Gurleen Singh, Jandeep Singh, Vikas D. Ghule, Ramling S. Mathpati, Jagjivan K. Sabane
Summary: In this study, two molecular probes of 4-aminoantipyrine-linked bis-1,2,3-triazoles were investigated for metal ion sensing applications. The results showed that both probes exhibited stronger and more selective responses towards Cu(II) compared to other tested metal ions. By analyzing and calculating the data, the stoichiometric ratio and association constants of the probes with the metal ion were determined.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Biology
Songael Sahin
Summary: This study reports a newly synthesized crystalline molecule and calculates its structural, spectral, topological, and electronic properties using experimental and computational techniques. The study also presents computational approaches to the drug-like nature of the molecule and explores its therapeutic activity for Alzheimer's disease.
COMPUTERS IN BIOLOGY AND MEDICINE
(2022)
Article
Chemistry, Applied
Aisha A. Al-abbasi, Mohamed Ibrahim Mohamed Tahir, Safa Faris Kayed, Mohammad B. Kassim
Summary: A series of oxovanadium (IV) complexes were synthesized and characterized. The crystal structure of [Tp*VOL3] was determined, showing good oxidation properties. The complexes exhibited moderate antimicrobial activity and showed cytotoxicity against human hepatocellular carcinoma cells (HepG2).
APPLIED ORGANOMETALLIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Ertugrul Gazi Saglam, Senem Akkoc, Celal Tugrul Zeyrek, Hakan Dal, Ozgur Tutsak
Summary: A series of nickel complexes containing ferrocenyldithiophosphonate type ligands were synthesized and their interactions with DNA as well as anticancer activities were investigated. The results showed mild antiproliferative activity of certain complexes against liver, colon, and breast cancer cell lines, suggesting that the docking sites on DNA may not be crucially active in malign reproduction.
INORGANICA CHIMICA ACTA
(2021)
Article
Chemistry, Physical
Vishnunarayanan Namboothiri Vadakkedathu Palakkeezhillam, Jebiti Haribabu, Vipin Manakkadan, Puthiyavalappil Rasin, Roslin Elsa Varughese, Dasararaju Gayathri, Nattamai Bhuvanesh, Cesar Echeverria, Anandaram Sreekanth
Summary: In this study, we synthesized and evaluated the biological activity of new thiosemicarbazones and their cyclized heterocyclic compounds through in silico and in vitro examinations. Two pyrene-based thiosemicarbazone compounds were prepared and two new compounds were obtained through cyclization reactions. The structure of the compounds was characterized using various analytical techniques. Among them, PP2 exhibited strong cytotoxicity and inhibited the growth of HepG-2 and T24 cells.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
S. Srinivasan, Towseef Ahmad Hajam, S. Sathish, Ravneet Kaur Grewal
Summary: The synthesis, crystallographic characterization, spectroscopic and density functional studies of (E)-3-(anthracene-10-yl)-1-(napthalen-1-yl)prop-2-en-1-one (3ANP) were reported. The compound's molecular structure was determined using single crystal X-ray diffraction and compared with theoretical values obtained through DFT calculations. Various properties and interactions of 3ANP were investigated, including electronic properties, vibrational frequencies, and NMR chemical shifts. Drug-likeness and binding energy with a protein were also analyzed.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Khalid Karrouchi, Silvia A. Brandan, Mubashir Hassan, Khalid Bougrin, Smaail Radi, Marilena Ferbinteanu, Yann Garcia, M'hammed Ansar
Summary: The newly synthesized pyrazole-3-carbohydrazide derivative E-DPPC was studied using experimental and computational methods to determine its structure and properties. It was found that C2 is more stable in solution, with characteristics of acceptor and donor hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Biochemistry & Molecular Biology
Rania Bahadi, Malika Berredjem, Billel Belhani, Seif-Eddine Djouad, Sofiane Bouacida, Tan Sothea Ouk, Yacine Laichi, Khaldoun Bachari, Rayenne Redjemia
Summary: A novel potentially biologically active oxazaphosphinane derivatives was synthesized and studied for its in vitro antitumor activity and ability to inhibit the Epidermal growth factor receptor (EGFR) therapeutic target.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Dusan S. Dimic, Goran N. Kaluderovic, Edina H. Avdovic, Dejan A. Milenkovic, Marko N. Zivanovic, Ivan Potocnak, Erika Samolova, Milena S. Dimitrijevic, Luciano Saso, Zoran S. Markovic, Jasmina M. Dimitric Markovic
Summary: In this study, four new compounds synthesized from 4-hydroxycoumarin and tyramine/octopamine/norepinephrine/3-methoxytyramine were characterized and analyzed spectroscopically, chromatographically, and structurally. The stability, antitumor activity, and ecotoxicology of these compounds were investigated using experimental and computational methods.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Inorganic & Nuclear
Qumars Poladian, Onur Sahin, Tuncay Karakurt, Berat Ilhan-Ceylan, Yasemin Kurt
Summary: A new unsymmetrical N2O2-tetradentate Schiff-base complex of zinc(II) was synthesized and characterized by various analytical techniques. Experimental and theoretical data were compared comprehensively, with molecular docking studies and antioxidant capacity evaluation conducted to support in vitro studies.
Article
Chemistry, Physical
Atteeque Ahmed, Aftab Ahmed, Pervaiz Ali Channar, Syeda Abida Ejaz, Aisha A. Alsfouk, Aamer Saeed, Rabail Ujan, Qamar Abbas, Tuncer Hokelek, Michael Bolte
Summary: Carbonic anhydrases (CAs) are widely expressed metalloenzymes that play a crucial role in various physiological and pathological processes. An alkyl substituted acyl thiourea compound was synthesized and characterized using NMR spectroscopy and single crystal X-ray diffraction. The synthesized compound showed hydrogen bonding and H···H interactions, and demonstrated inhibition of carbonic anhydrase activity. Quantum mechanical descriptors, molecular docking, and ADMET analysis were performed to analyze the compound's properties and potential as a drug inhibitor of carbonic anhydrase.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Ahmed Fetoh, Mahdi A. Mohammed, Magdy M. Youssef, Gaber M. Abu El-Reash
Summary: Trivalent chromium, iron, and divalent manganese complexes of a thiosemicarbazone ligand were synthesized and characterized. The coordination geometries of the complexes were determined using analytical and spectroscopic methods. The photochemical activities, thermodynamic parameters, and biological activities of the complexes were investigated.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Maidul Islam, Ishaat M. Khan, Sonam Shakya, Nisat Alam
Summary: A new organic charge transfer complex co-crystal has been prepared and characterized for its antioxidant, anticancer, antibacterial, and antifungal activities. The experimental results are supported by theoretical analysis.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Applied
Nimya Ann Mathews, M. R. Prathapachandra Kurup
Summary: This study synthesized new ternary complexes derived from multisubstituted thiosemicarbazone ligands and characterized their properties using various spectroscopic and analytical methods. The complexes showed strong interactions with DNA, cleaving DNA without external agents, and exhibited potential cytotoxicity against human breast cancer cells.
APPLIED ORGANOMETALLIC CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Ren Kai Edward Neo, Han Wee Ong, Zhen Xuan Wong, Elumalai Kumaran, Rakesh Ganguly, Weng Kee Leong, Yong Leng Kelvin Tan
Summary: Thermal activation of Ru-4(mu-H)(4)(CO)(12) results in the formation of substitution products 2a and 2b with diphenylvinylphosphine ligands terminally bound to ruthenium centers. The clusters retain their structural integrity at elevated temperatures and maintain the D2d symmetry of the parent cluster 1.
JOURNAL OF CLUSTER SCIENCE
(2022)
Article
Chemistry, Applied
Rishi Ranjan, Bidyut Kumar Kundu, Reena Kyarikwal, Rakesh Ganguly, Suman Mukhopadhyay
Summary: The research on visible-light-driven photoreactions using metal complexes as catalysts is currently a hotspot in the development of environmentally friendly sustainable processes. Newly synthesized copper complexes can efficiently and selectively oxidize primary alcohols to aldehydes under visible light irradiation, and the catalysts can be recycled multiple times without significant loss of catalytic activity.
APPLIED ORGANOMETALLIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Pragti, Bidyut Kumar Kundu, Shrish Nath Upadhyay, Nilima Sinha, Rakesh Ganguly, Ivo Grabchev, Srimanta Pakhira, Suman Mukhopadhyay
Summary: In this study, four organometallic Ru(II)-arene complexes were designed and synthesized, and it was found that they possess anticancer, antimetastatic, and two-photon cell imaging abilities. These complexes also demonstrate good catalytic activity in the transfer hydrogenation reaction and strong interactions with biological molecules and DNA. Furthermore, the complexes show capabilities to inhibit cell migration and generate intracellular reactive oxygen species in breast cancer cells.
DALTON TRANSACTIONS
(2022)
Article
Biochemical Research Methods
Puthiyavalappil Rasin, Merlin Mary Mathew, Vipin Manakkadan, Vishnunarayanan Namboothiri Vadakkedathu Palakkeezhillam, Anandaram Sreekanth
Summary: In this work, a highly selective and sensitive fluorescent sensor based on a pyrene derivative was developed for the detection of Fe(III) ions in DMSO/water media. The sensor exhibited fluorescence quenching in the presence of Fe(III) ions, with a low limit of detection. The fluorescence lifetime and quantum yield measurements confirmed the binding of the receptor PEBD to Fe(III) ions. Computational studies were conducted to further investigate the properties of the receptor PEBD.
JOURNAL OF FLUORESCENCE
(2022)
Article
Chemistry, Physical
Vishnunarayanan Namboothiri Vadakkedathu Palakkeezhillam, Jebiti Haribabu, Vipin Manakkadan, Puthiyavalappil Rasin, Roslin Elsa Varughese, Dasararaju Gayathri, Nattamai Bhuvanesh, Cesar Echeverria, Anandaram Sreekanth
Summary: In this study, we synthesized and evaluated the biological activity of new thiosemicarbazones and their cyclized heterocyclic compounds through in silico and in vitro examinations. Two pyrene-based thiosemicarbazone compounds were prepared and two new compounds were obtained through cyclization reactions. The structure of the compounds was characterized using various analytical techniques. Among them, PP2 exhibited strong cytotoxicity and inhibited the growth of HepG-2 and T24 cells.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Bikramaditya Mandal, Anwesha Haldar, Rakesh Ganguly, Rajat Saha, Debdas Mandal
Summary: The design of an achiral Fe(III)-complex as an amino acid sensor that shows highly selective sensing of histidine over others in an aqueous methanolic solution has been developed. The complex exhibits structural characteristics of a simple mononuclear complex with distorted octahedral geometry. It forms an achiral 3D supramolecular structure through supramolecular hydrogen bonding interactions. The complex also acts as an effective catalyst in the oxidation reaction of 3,5-di-tert-butylcatechol in methanol solvent.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Physical
Rishi Ranjan, Argha Chakraborty, Rakesh Ganguly, Suman Mukhopadhyay
Summary: Transition metal complexes catalyzed visible-light assisted photoreactions are highly demanded for sustainable processes. In this study, copper-containing photocatalysts were developed using a newly synthesized Schiff base ligand. The catalysts showed efficient cleavage of lignin C-C bonds under visible light irradiation, and could be recovered and recycled multiple times without significant loss of efficiency. The study also explored the mechanistic pathway of the degradation reaction and demonstrated the catalysts' potential for lignin degradation using sunlight.
MOLECULAR CATALYSIS
(2023)
Article
Chemistry, Multidisciplinary
Merlin Mary Mathew, Puthiya Valappil Rasin, Priyabrata Mandal, Anandaram Sreekanth
Summary: This study develops two chemosensors, 3TCH and BTTCH, using photoluminescence spectroscopy (PL) to detect hazardous metal ions and anions, such as Cu2+, F-, and AcO-, in industrial and domestic water. Spectral variations and color changes indicate their interaction and the detection limits are low. The chemosensor 3TCH + F- shows the highest association constant and affinity. Furthermore, the compatibility of these chemosensors with common household items like mouthwash and vinegar is investigated.
RESULTS IN CHEMISTRY
(2023)
Article
Chemistry, Analytical
Puthiyavalappil Rasin, Praveena Prabhakaran, Sabeel M. Basheer, Vipin Manakkadan, Vishnunarayanan Namboothiri Vadakkedathu Palakkeezhillam, Anandaram Sreekanth
Summary: We described a cheap and effective chemosensor (NHPyTSC) that can differentiate Hg2+ and Zn2+ ions from other metal ions. Spectroscopy techniques revealed noticeable color and absorption changes when mercury and zinc ions were added to the chemosensor. The addition of EDTA in NHPyTSC-Hg2+ and NHPyTSC-Zn2+ solutions allowed for colorimetry readings to be reversed. Additionally, the chemosensor showed potential applications in molecular information processing, molecular keypad lock, molecular logic gates, and latent fingerprint detection.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Puthiyavalappil Rasin, Jebiti Haribabu, Kailas Mahipal Malappuram, Vipin Manakkadan, Vishnunarayanan Namboothiri Vadakkedathu Palakkeezhillam, Cesar Echeverria, Anandaram Sreekanth
Summary: A pyrene-based fluorescence sensor, PyAP, was developed for the specific detection of Ga3+ ions through a simple Schiff base reaction. It showed good selectivity and sensitivity in the presence of other metal ions. The binding constant between PyAP and Ga3+ was determined to be 7.03 x 104 M-1, with a detection limit of 3.35 nM in a DMSO/H2O (2:8, v/v) solution. The sensor's ability to detect Ga3+ in living cells and its cell permeability were validated through live cell imaging in T24 cells. Furthermore, PyAP was found to have applications in molecular logic gates and keypad locks.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Electrochemistry
Sabeel M. Basheer, S. L. Ashok Kumar, N. Sarathi, Puthiyavalappil Rasin, M. Saravana Kumar, Mathiyan Muralisankar, A. Sreekanth
Summary: A novel corrosion inhibitor DTSc has been developed and characterized using different spectroscopic techniques. Its effectiveness in protecting mild steel from corrosion in HCl has been evaluated using various corrosion monitoring techniques. The adsorption of DTSc on the mild steel surface was found to be chemisorption. The inhibition efficiency of DTSc increased with concentration and immersion time, and the presence of the inhibitor eliminated corrosion-related surface imperfections.
JOURNAL OF SOLID STATE ELECTROCHEMISTRY
(2023)
Article
Chemistry, Applied
Vishnunarayanan Namboothiri Vadakkedathu Palakkeezhillam, Jebiti Haribabu, Vaishnu Suresh Kumar, Vipin Manakkadan, Puthiyavalappil Rasin, Nattamai Bhuvanesh, Cesar Echeverria, Juan F. Santibanez, Anandaram Sreekanth
Summary: A series of thiosemicarbazones were synthesized and evaluated for their anticancer activity. One compound (CFM) showed potent inhibitory effects against breast adenocarcinoma and urinary bladder cancer cells, while exhibiting negligible cytotoxicity against normal cells. Molecular docking studies suggested effective binding of these compounds with cancer proteins and serum proteins. These findings provide insights into the bioactivities of thiosemicarbazones.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Vipin Manakkadan, Jebiti Haribabu, Vishnunarayanan Namboothiri Vadakkedathu Palakkeezhillam, Puthiyavalappil Rasin, Manas Mandal, Vaishnu Suresh Kumar, Nattamai Bhuvanesh, Rednam Udayabhaskar, Anandaram Sreekanth
Summary: In this study, a series of thiosemicarbazones were synthesized and their structures were confirmed using various spectroscopic techniques. The compounds showed interactions with CT-DNA and BSA, with TL3 exhibiting stronger binding and interaction. Computational evaluations revealed TL2 to have higher structural stability. All compounds showed potential as oral drug candidates. TL3 exhibited good anticancer activity in liver and endothelial carcinoma cells.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Inorganic & Nuclear
Pragti, Sreshtha Nayek, Satyam Singh, Avinash Sonawane, Ivo Grabchev, Rakesh Ganguly, Suman Mukhopadhyay
Summary: In this study, three Ru(II) arene complexes with a bidentate benzimidazole-based ligand were synthesized and their antitumor activity was studied by varying the co-ligand X. The synthesized compounds showed good interactions with serum albumin proteins, had good drug stability and lipophilic character. They were found to bind with DNA and could induce apoptosis in cancer cells, as well as upregulate cleaved caspase-3 expression and downregulate BCLXL expression. These findings provide a new direction for the investigation of antitumor ruthenium-based metallodrugs using benzimidazole-based ligands.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Rishi Ranjan, Argha Chakraborty, Reena Kyarikwal, Rakesh Ganguly, Suman Mukhopadhyay
Summary: Visible-light driven photoreactions using transition metal complexes as catalysts are a current research hotspot in developing environmentally friendly sustainable processes. A binuclear Cu(II) complex synthesized using a Mannich base ligand has been characterized and found effective in catalyzing hydrogen auto-transfer and benzyl alcohol oxidation reactions under visible light irradiation. The mechanistic pathway for catalytic reactions has been explored using various experimental techniques.
DALTON TRANSACTIONS
(2022)
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)