Article
Chemistry, Physical
T. Yadav, A. K. Vishwkarma, G. Brahmachari, I. Karmakar, P. Yadav, S. Kumar, C. Mahapatra, J. Chowdhury, R. Kumar, G. N. Pandey, P. K. Tripathi, A. Pathak
Summary: In this study, optimization of a bio-relevant molecule and its monohydrate cluster was performed, resulting in the identification of three stable conformers. The influence of a water molecule on the energy and vibrational modes of the target molecule was investigated, and the electronic structures and vibrational spectra of the conformers were computed. The obtained theoretical results were validated by comparing them with experimental data. Additionally, Raman spectra were calculated for all conformers, and electronic structures, bond energies, and other properties were determined through NBO calculations.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
N. Kanagathara, F. MaryAnjalin, V. Ragavendran, D. Dhanasekaran, R. Usha, R. Gowri Shankar Rao, M. K. Marchewka
Summary: This study investigated the structure and properties of aniline with arsenic acid molecular complex, revealing charge transfer and intermolecular interactions. Various analyses and calculations were performed on the compound, laying a foundation for further research.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Bhargab Borah, Th. Gomti Devi
Summary: In this study, the Cd(L-Proline)2 (CDLP) complex was synthesized and characterized, with its molecular structure and vibrational wavenumbers calculated within the DFT framework. The impact of solvent on the vibrational spectra was discussed, and comparisons were made between CDLP and its ligand L-Proline. Spectroscopic and molecular property analyses were conducted to elucidate the differences of the complex.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Iqrar Ahmad, Rahul H. Pawara, Rukaiyya T. Girase, Asama Y. Pathan, Vilas R. Jagatap, Nisheeth Desai, Yusuf Oloruntoyin Ayipo, Sanjay J. Surana, Harun Patel
Summary: Structurally modified isoindoline-1,3-dione derivatives were synthesized from the condensation of phthalic anhydride with selected amino-containing compounds. These compounds exhibited antimycobacterial activity, with compound 27 being the most potent. Computational studies were conducted to understand the reactivity and stability of these compounds as InhA inhibitors.
Article
Biochemistry & Molecular Biology
Arockia Jeya Yasmi E. Prabha, R. Sangeetha, P. Sangavi, K. Langeswaran, S. Athimoolam
Summary: This study investigated the experimental and theoretical spectra analysis of oxalate salt of B vitamin, along with docking studies and molecular dynamic simulation against a target protein involved in prostate cancer. Results showed spectral shifts in a crystalline environment due to hydrogen bonding force, and hypothetical wavenumbers were in respectable agreement with investigational values. The study also calculated hyperconjugative interactions and intramolecular charge transfer (ICT) values, as well as estimating bioactivity and therapeutic efficacy through frontier orbitals' band gap values and in silico analysis.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Lucas S. Rodriguez Pirani, Mauricio F. Erben, Helge Willner, Carlos O. Della Vedova
Summary: The synthesis and comprehensive characterization of a new chlorodifluoroacetylsulfenyl chloride species are reported. The coexistence of two conformations in the gas phase is confirmed, with the lowest energy conformation being gauche syn.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Shashi Janeoo, Reenu, Amandeep Saroa, Rakesh Kumar, Harminder Kaur
Summary: This study theoretically investigated bioactive fluorine-containing quinoline derivatives and compared them with experimental data. The results showed a high degree of concordance between theoretical calculations and experimental results, and the compounds exhibited comparable nonlinear optical properties and polarizability.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Materials Science, Multidisciplinary
Can Xu, Xian-Wei Hu, Jiang-Yu Yu, Peng-Wei Li, Ai-Min Liu, Shao-Hua Luo, Zhong-Ning Shi, Zhao-Wen Wang
Summary: This paper simulates the theoretical Raman spectra of the ionic groups in the YCl3-KCl molten system and investigates the ionic structures in different YCl3-KCl molten salt systems. It is found that YCl63-, Y2Cl7-, Y2Cl82-, and Y2Cl93- exist in the molten system, and their relative contents change with temperature and YCl3 content. The wave function analysis reveals the net charge, electron migration direction, reactive sites, and bond breaking order in each ionic group.
Article
Chemistry, Physical
A. K. Vishwkarma, T. Yadav, E. Shakerzadeh, I. Karmakar, G. Brahmachari, A. Kumar, Pramod K. Singh, M. Srivastava, A. Pathak
Summary: The investigation explores the low-lying conformational structures and vibrational properties of a bio-relevant molecule in gas phase, using theoretical calculations and experimental measurements.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Fazilath A. Basha, F. Liakath Ali Khan, S. Muthu, M. Raja
Summary: This study investigates the structural, wavefunctional, electronic, and charge transfer properties of 8-Quinolinesulfonamide using DFT tools, including the analysis of monomer and dimer forms. Calculated energies of HOMO and LUMO represent electron excitation properties, while MEP analysis identifies electrophilic and nucleophilic sites. Spectroscopic wavenumbers, UV-Visible spectrum, natural bond orbital analysis, as well as druglikeness and molecular docking studies were also conducted.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Instruments & Instrumentation
Maria Lucia Protopapa, Emiliano Burresi, Martino Plamisano, Emanuela Pesce, Loredana Latterini, Nicola Taurisano, Giulia Quaglia, Raffaello Mazzaro, Vittorio Morandi
Summary: The research aims to engineer desired molecular sp(2) structures in graphene oxide by controlled oxidation of graphite powder, in order to achieve tunable chemical and microstructural properties for optoelectronics or sensing applications. Experimental results show that different concentrations of potassium permanganate and potassium hydroxide can change the microstructural and chemical properties of GO, leading to significant enhancement of photoluminescence and introduction of additional electronic energy levels for tuning the functional properties of GO.
APPLIED SPECTROSCOPY
(2022)
Article
Polymer Science
Daru Seto Bagus Anugrah, Laura Virdy Darmalim, Muhammad Rifky Irwanto Polanen, Permono Adi Putro, Nurwarrohman Andre Sasongko, Parsaoran Siahaan, Zeno Rizqi Ramadhan
Summary: This paper uses computational analysis to study the interactions between alginate dimers and water molecules. The results show that both alginate and sodium alginate molecules form hydrogen bonds and Van der Walls interactions with water molecules, and there is also a metal-nonmetal bond between sodium alginate and water molecules. The computational data demonstrate that the interactions between alginate dimers and water molecules contribute to the stability of the complex structure.
Article
Biochemistry & Molecular Biology
Ramasamy Anitha, Rajaram Sangeetha, Ephrem Arockia Jeya Yasmi Prabha, Jeyachandran Sangavi, Kulanthaivel Langeswaran
Summary: Caffienium bisulfate crystals were grown using solution growth technique, with vibrational spectra analyzed by FT-IR and FT-Raman spectroscopy. X-ray diffraction study revealed the crystal packing structure formed by hydrogen bonds, and interactions between anions and cations through various motifs were observed. The geometric optimization of molecules and analysis of vibrational spectra showed good correlation between theoretical and experimental results, with insights into biological activities and computational methods applied for bioinformatics analysis of the material.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Nagendra Prasad Yadav, Anil Kumar Vishwkarma, Ajit Kumar Maddheshiya, Tarun Yadav, Srikanta Moharana, Rajneesh Kumar, Amit Pathak, Pankaj Kumar Tripathi
Summary: This study reports the vibrational spectroscopic signature, thermodynamics, and natural bond orbital analysis of 4-Cyano-4-pentylbiphenyl (5CB) and 4-Cyano-4'-hexyl diphenyl (6CB) liquid crystals. The compounds were optimized using DFT/B3LYP/6-31++G(d, p) level of theory, and most vibrational modes were within the expected range. Thermodynamical parameters, electronic properties, and stability of electronic structures were calculated and discussed. The study also predicted a strong electronic transition from HOMO to LUMO for both 5CB and 6CB, with similar MEP plots indicating electrophilic substitution near the N atom attached to the CN group. The energy gap of 5CB and 6CB compounds was found to be 4.65eV, indicating low chemical reactivity and high kinetic stability.
Article
Chemistry, Organic
Towseef Ahmad Hajam, H. Saleem, M. Syed Ali Padusha, K. K. Mohammed Ameen
Summary: The FT-IR, FT-Raman and UV-Vis spectra of 4-[4-(bromo-phenylimino)-methyl]-2-ethoxy phenol (4BPMEP) were recorded and analyzed, providing insights into its molecular properties. Additionally, NBO analysis, UV-Vis spectroscopy, and other methods were employed to investigate the compound's nonlinear optical behavior and molecular charge distribution.
POLYCYCLIC AROMATIC COMPOUNDS
(2022)
Article
Biochemistry & Molecular Biology
Carolina E. Galvez, Mariana Rocha, Margarita B. Villecco, Gustavo A. Echeverria, Oscar E. Piro, Maria del H. Loandos, Diego M. Gil
Summary: The compound 9-hydroxyeucaliptol was synthesized and characterized using various spectroscopic techniques, with its molecular geometry investigated both experimentally and theoretically. The crystal structure of 9-hydroxyeucaliptol reveals a specific arrangement stabilized by hydrogen bonding, with significant contributions from electrostatic energy in the supramolecular assembly.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Chemistry, Inorganic & Nuclear
Mariana Rocha, Gustavo A. Echeverria, Oscar E. Piro, Jorge L. Jios, Sonia E. Ulic, Diego M. Gil
Summary: A new trifluoromethyl-1,5-benzodiazepine (BDZP) was synthesized in ethanol, exhibiting Enol-imine and Keto-enamine tautomeric forms in the solid state. The crystal packing of BDZP is stabilized by various interactions, including dispersion interactions prevailing over electrostatic energy. Hirshfeld surface analysis and DFT calculations were used to evaluate these interactions and visualize the topology of the crystal packing.
JOURNAL OF FLUORINE CHEMISTRY
(2021)
Article
Chemistry, Physical
Zouaoui Setifi, Fatima Setifi, Christopher Glidewell, Diego M. Gil, Alexey Kletskov, Jorge Echeverria, Masoud Mirzaei
Summary: The study reports the solvothermal synthesis and structural characterization of a new high-spin iron(II) complex, which crystallizes in a triclinic space group with centrosymmetry and sheet-like stacking structure. The Fe-N distances indicate a high-spin configuration. Through Hirshfeld surface analysis and computational tools, non-covalent interactions in the crystal structure were studied.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Juan J. Pina, Diego M. Gil, Hiram Perez
Summary: This study provides a comprehensive evaluation of intermolecular interactions in four stable Forms of Acyclovir. Various types of interactions, including non-classical C?H???O H-bonds, ?...? and lone-pair...? interactions, have been geometrically and energetically revealed. Additionally, quantifications of lattice energies and intermolecular interaction energies were done using the PIXEL method.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Medicinal
Inmaculada Velo-Gala, Miquel Barcelo-Oliver, Diego M. Gil, Josefa M. Gonzalez-Perez, Alfonso Castineiras, Alicia Dominguez-Martin
Summary: The study synthesized and characterized three novel Cu(II) complexes involving acyclovir and N-(2-hydroxyethyl)ethylenediamine, and deeply investigated molecular recognition using various methods, showing the significant impact of non-covalent interactions on molecular recognition patterns.
Article
Chemistry, Physical
Muhammad Naeem Ahmed, Komal Nadeem, Hina Andleeb, Masoome Sheikhi, Zahid Majeed, Syed Wadood Ali Shah, Muhammad Nawaz Tahir, Mariana Rocha, Diego M. Gil
Summary: Two new bis-1,3,4-oxadiazole derivatives were synthesized, characterized, and their crystal structures were studied by X-ray diffraction analysis. Compound 1 exhibited better AChE inhibitory activity compared to compound 2, as indicated by IC50 values. Molecular docking analysis suggested that the compounds could act as bulky-blockers of the ACh entrance into the active site gorge of AChE.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Crystallography
Raquel Alvarez-Vidaurre, Alfonso Castineiras, Antonio Frontera, Isabel Garcia-Santos, Diego M. Gil, Josefa M. Gonzalez-Perez, Juan Niclos-Gutierrez, Rocio Torres-Iglesias
Summary: This work focuses on the preparation of pyridine-3-carbohydrazide cocrystals with two alpha-hydroxycarboxylic acids, characterized by single crystal X-ray crystallography to determine their three-dimensional molecular structure and hydrogen bonding interactions. The study highlights the consistent hydrogen bonding patterns involving the carboxylic acid and the variations in hydrogen bonding sites on the pyridine ring N atom of isoniazid backbone based on steric influences of derivative groups. Hirshfeld surface analysis and Density-functional theory calculations were also performed to further characterize and rationalize the non-covalent interactions.
Article
Chemistry, Physical
Muhammad Naeem Ahmed, Sadia Shabbir, Bakhtawar Batool, Tariq Mahmood, Umer Rashid, Khawaja Ansar Yasin, Muhammad Nawaz Tahir, M. L. Arias Cassara, Diego M. Gil
Summary: The present work focuses on the synthesis, characterization, and in silico studies of a newly synthesized compound, revealing its inhibition effect on lipoxygenase (LOX) in vitro. Docking studies demonstrated important interactions and binding energy of the compound compared to standard drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Alfonso Castineiras, Nuria Fernandez-Hermida, Isabel Garcia-Santos, Lourdes Gomez-Rodriguez, Diego M. Gil, Antonio Frontera
Summary: A new series of 5-acetylbarbituric based thiosemicarbazones have been synthesized and characterized using various methods, with the three-dimensional molecular structures of three compounds determined by single crystal X-ray crystallography. The supramolecular features of the X-ray structure and H-bonding networks observed were also studied, along with unconventional pi-stacking dimers.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Spectroscopy
Alfredo Nicolas Dominguez, German Ezequiel Emmert, Diego Mauricio Gil, Rosa Maria Susana Alvarez
Summary: The vibrational study of the fungicide pyraclostrobin revealed insights into its molecular structure and behavior. The research identified a potential marker signal for the presence of pyraclostrobin in agricultural products.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Multidisciplinary
Muhammad Naeem Ahmed, Mehreen Ghias, Syed Wadood Ali Shah, Mohammad Shoaib, Muhammad Nawaz Tahir, Muhammad Ashfaq, Mahmoud A. A. Ibrahim, Hina Andleeb, Diego M. Gil, Antonio Frontera
Summary: This study reports the synthesis and X-ray characterization of three dichlorophenyl substituted 3-hydroxy-chromen-4-one derivatives, showing different solid-state architectures influenced by the Cl-substituents. One isomer forms directional halogen bonding interactions, and the docking results suggest compound 1 has the strongest binding interactions with soybean lipoxygenase. The molecular docking results are consistent with the bioactivity data against lipoxygenase.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Muhammad Naeem Ahmed, Murtaza Madni, Shaista Anjum, Saiqa Andleeb, Shahid Hameed, Abdul Majeed Khan, Muhammad Ashfaq, Muhammad Nawaz Tahir, Diego M. Gil, Antonio Frontera
Summary: This manuscript describes the synthesis and X-ray characterization of three organic compounds, analyzes the structural directing role of various noncovalent interactions, and investigates the existence and importance of halogen and chalcogen bonding interactions. The energetics were studied using DFT calculations and Hirshfeld surface analysis, while quantum theory of atoms in molecules and the noncovalent interaction index (NCIplot) were used to analyze the interactions.
Article
Chemistry, Multidisciplinary
Hiram Perez, Alejandro Di Santo, Oscar E. Piro, Gustavo A. Echeverria, A. Cano, M. Gonzalez, J. Rodriguez-Hernandez, A. Ben Altabef, Antonio Frontera, Diego M. Gil
Summary: Five new transition metal nitroprussides with 1-methylimidazole have been synthesized and characterized. The complexes are 2D coordination polymers and their supramolecular self-assembly is governed by non-classical bonding interactions.
Article
Chemistry, Multidisciplinary
Muhammad Naeem Ahmed, Muneeba Arif, Hina Andleeb, Syed Wadood Ali Shah, Ifzan Arshad, Muhammad Nawaz Tahir, Mariana Rocha, Diego M. Gil
Summary: Three new hydrazide-based Schiff bases were synthesized in good yields and characterized by various analytical techniques, revealing stable crystal structures maintained by multiple intermolecular interactions. These compounds displayed better activity than the standard indomethacin in vitro studies and were further analyzed using various methods to study their interactions.
Article
Chemistry, Multidisciplinary
Mariana Rocha, Gustavo Echeverria, Oscar E. Piro, Jorge J. Jios, Rocio D. Molina, Mario E. Arena, Sonia E. Ulic, Diego M. Gil
AUSTRALIAN JOURNAL OF CHEMISTRY
(2020)
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)