Article
Chemistry, Physical
Anshu Gautam, Poonam Rawat, R. N. Singh, Norma Rosario Flores Holguin
Summary: The purpose of this study was to investigate the in-vitro anticancer activity, chemical reactivity, and non-linear optical properties of newly synthesized and characterized dipyrromethane derivatives containing the hydrazide-hydrazone linkage. The synthesized compounds were well characterized using modern spectroscopic techniques, and the calculations revealed their suitability for non-linear optical response. Additionally, these compounds exhibited moderate to very high anti-cancer activity against HL-60 and HCT-116 cell lines.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Optics
Meryem Evecen, Hasan Tanak, Aysen Alaman Agar, Seher Meral, Namik Ozdemir
Summary: In this study, a novel Schiff base compound has been synthesized and characterized by various techniques. The experimental and theoretical results suggest that the compound is a promising candidate for NLO material.
Article
Biochemistry & Molecular Biology
A. Saral, P. Sudha, S. Muthu, Ahmad Irfan
Summary: The title compound 5-isoquinolinesulfonic acid (5IQSA) is characterized using various spectroscopic techniques, and important parameters such as molecular geometry, vibrational frequencies, and infrared intensities are calculated using Density Functional Theory. The study also investigates the UV-Vis spectra, molecular dynamics, NLO behavior, and topological properties of the compound.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
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, Physical
Tevfik Raci Sertbakan, Fatmanur Ozcelik
Summary: This work investigates the properties of 2,6-dibromonaphthalene molecule using quantum chemical calculations. The most stable conformation, vibrational frequencies, and chemical shifts were determined and compared with experimental data. The analysis of charge transfer and electronic energy levels reveals the molecular structure and properties. Additionally, UV/Visible spectroscopy was employed to study the electronic transitions of the molecule.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
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, Multidisciplinary
Ranjan Sutradhar, Sumana Gop, Sumana Chakraborty, Tripurari Prasad Sinha
Summary: This study utilized density functional theory to investigate the chemical behavior of six biologically important A-T base pairs, revealing that the A*T* base pair has the highest binding energy and structural changes affect electronic transition states and reactivity.
Article
Spectroscopy
D. Pankin, A. Povolotckaia, E. Borisov, M. Belyakov, S. Borzenko, A. Gulyaev, M. Moskovskiy
Summary: The structure and rotational conformers of the rubrofusarin molecule were investigated using DFT approach. It was found that stable molecules have a group symmetry close to Cs. The rotation of the methoxy group had the smallest potential barrier. The modelling of vibrational spectra and electronic singlet transition were carried out, showing a small shift in absorption bands wavelength for the methoxy group rotation conformer and a larger shift for the tautomer.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(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
Spectroscopy
A. Jeelani, S. Muthu, A. Fazilath Basha, Ahmad Irfan, R. Rajesh
Summary: This study investigated the properties of N-benzyloxycarbonyl-l-serine through quantum chemical calculations and spectral analysis. The optimized geometry and vibrational frequencies were obtained using density functional theory, and were compared to experimental data. The calculated vibrational wavenumbers showed good agreement with the recorded spectrum. The compound demonstrated good reactivity and stability based on the frontier molecular orbital band gap energy. The theoretical UV-Vis spectrum was analyzed in gas and different solvents. Additionally, the study included nuclear magnetic resonance spectrum calculations, evaluation of electrophilic and nucleophilic sites using molecular electrostatic potential energy mapping, natural bond orbital and Mulliken charge analysis, and drug-likeness studies. The heading compound showed promising biological activity and potential as an inhibitor for liver cancer based on molecular docking evaluation.
SPECTROSCOPY LETTERS
(2023)
Article
Environmental Sciences
Joanna Nackiewicz, Lukasz Kolodziej, Anna Poliwoda, Malgorzata A. Broda
Summary: This research investigates the influence of catalytic activity of iron(II) octacarboxyphthalocyanines (FePcOC) on the transformation of diclofenac (DCF), a popular anti-inflammatory analgesic, showing that diclofenac undergoes a transformation in the presence of monomeric form of iron octacarboxyphthalocyanine and hydroxyl radicals, causing distinct changes in the UV-Vis absorption spectrum. The study also confirmed the experimental data using TD-DFT calculations.
Article
Chemistry, Applied
Lenin J. Diaz Soto, Marco Antonio Chaer Nascimento
Summary: The stability and adsorption capacity of Pd, PdO, and Pd3 species on different crystallographic sites in protonated and deprotonated MOR zeolite were investigated using DFT. The results showed that the Al-Al distance influenced the stability of these species. Experimental conditions played a crucial role in determining the Pd speciation.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
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
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
Chemistry, Physical
K. Ramaiah, K. Srishailam, B. Venkatram Reddy, G. Ramana Rao
Summary: The synthesis of 2-((2-aminopyridin-3-yl)methylene)-N-phenylhydrazinecarbothioamide (APHB) was attempted and confirmed by elemental analysis and NMR spectra. Various spectroscopic techniques were used to measure the molecular properties and behavior of APHB. The computational calculations provided insights into the molecule's structure, vibrational frequencies, and its potential applications in nonlinear optics.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Organic
Natte Kavitha, Munagala Alivelu, Ramaiah Konakanchi
Summary: The optimal structure and properties of 2-mercapto benzimidazole were calculated using density functional theory, and compared with experimental results. The compound shows higher drug-likeness and molecular docking affinity, suitable for Covid-19 treatment.
POLYCYCLIC AROMATIC COMPOUNDS
(2022)
Article
Chemistry, Physical
B. Radhika, J. Prashanth, Srinivas Basavoju, S. Jyothi, B. Venkatram Reddy
Summary: An organic salt compound 4-amino-3,5-dimethyl-1H-pyrazole (ADMP) has been combined with citric acid to form a new molecular salt 4-amino-3,5-dimethyl-1H-pyrazolium citrate (ADMPCA) as a monohydrate at room temperature. The compound was structurally characterized using various methods and its properties were investigated.
Article
Chemistry, Physical
B. Sreenivas, L. Ravindranath, K. Srishailam, Jai Kishan Ojha, B. Venkatram Reddy
Summary: This study investigated the properties of 2-chloro-5-methyl pyrimidine and 2,4-dichloro-5-methyl pyrimidine using density functional theory and quantum chemical calculations. The research focused on torsional potentials, optimized geometry, vibrational assignments, inter-molecular hydrogen bonds, and electronic transitions. The results showed good agreement between experimental and calculated frequencies, indicating the reliability of the study.
MOLECULAR SIMULATION
(2022)
Article
Chemistry, Organic
G. Ramesh, B. Venkatram Reddy
Summary: In this study, spectroscopic tools were used to analyze the properties of pyridine-3-carboxylic acid. DFT computations were conducted to obtain the structural conformation and vibrational frequencies, and the chemical reactivity of the compound was evaluated. The results showed that the compound exhibited inter-molecular and intra-molecular hydrogen bonding, forming a supramolecular network.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Physical
K. Srishailam, K. Ramaiah, K. Laxma Reddy, B. Venkatram Reddy, G. Ramana Rao
Summary: The Fourier transform infrared spectra of two molecules and their Raman counterparts were measured and analyzed. The dihedral angles and barrier heights around various rotating bonds were computed for geometry optimization. The vibrational fundamentals, potential energy distribution, and intensities were determined using DFT/B3LYP/6-311++G(d,p) method. The measured spectra showed good agreement with the simulated spectra, and accurate assignments of vibrational frequencies were obtained.
MOLECULAR SIMULATION
(2022)
Article
Chemistry, Organic
G. Ramesh, B. Venkatram Reddy
Summary: The structural conformation of pyrrole-2-carboxaldehyde was evaluated using DFT computations, and the molecule was found to exhibit a more stable cis form compared to the trans form. Hydrogen bonding due to intra- and inter-molecular interactions was observed. The computational results were in good agreement with experimental data, and the molecule showed suitability for non-linear optical applications.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Organic
K. Srishailam, L. Ravindranath, B. Venkatram Reddy, G. Ramana Rao
Summary: In this study, the UV-Visible spectral data of biphenyl-4-carboxaldehyde, biphenyl-3-carboxaldehyde, and biphenyl-2-carboxaldehyde were analyzed using experimental and theoretical methods. The global reactivity descriptors and non-linear optical properties of the molecules were evaluated. The analysis of NBO and MESP surfaces provided insights into the NLO behavior and reactive sites of the molecules.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Physics, Multidisciplinary
Gaddam Ramesh, P. Venkata Ramana Rao, K. Srishailam, B. Venkatram Reddy
Summary: The article focuses on the structural, energetic, and vibrational properties of three monosubstituted pyridines with aldehyde groups. Experimental spectra were recorded and compared with quantum chemical calculations, which showed good agreement. The article also includes a theoretical evaluation of nonlinear optical properties, frontier molecular orbital parameters, natural bond orbital characteristics, and molecular electrostatic potential surface analysis for a comprehensive characterization of the molecules. Additionally, dimeric structures caused by intermolecular hydrogen bonding were computed.
BRAZILIAN JOURNAL OF PHYSICS
(2023)
Article
Engineering, Electrical & Electronic
T. Ramesh, B. Sravanthi, G. Umadevi, K. Ramaiah, B. Anna Tanuja Safala, T. Suneetha
Summary: The aim of this study is to synthesize ZnO nanostructures and investigate their gas-sensing, cytotoxicity, and antibacterial activity. Three different synthesis methods were employed: sol-gel, chemical co-precipitation, and microwave heating. Structural, morphological, and optical features of the synthesized materials were analyzed using X-ray diffraction, field effective scanning electron microscopy, and UV-Visible spectroscopy. The synthesized samples exhibited a hexagonal wurtzite structure, and their morphology and absorption varied depending on the synthesis method. Gas-sensing tests showed that the synthesized powders had a strong capability to sense NH3. The compounds also exhibited antimicrobial and anticancer activity, with significant activity observed against certain cancer cell lines.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Chemistry, Organic
L. Ravindranath, K. Srishailam, B. Venkatram Reddy
Summary: In this study, Fourier Transform infrared and Raman spectra, NMR spectra, UV-Vis spectra, and quantum chemical calculations were used to analyze three phenol compounds with different functional groups. The experimental data and computational results were in good agreement, providing insights into the electronic transitions, chemical reactivity, and potential applications of these molecules. The presence of intramolecular hydrogen bonds and frontier molecular orbitals were found to play important roles in understanding the properties of the molecules.
POLYCYCLIC AROMATIC COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Milosz Frydrych, Bogna Sztorch, Dariusz Brzakalski, Daria Pakula, Robert E. Przekop, Kanugula Srishailam, Byru Venkatram Reddy, Bogdan Marciniec
Summary: The research presented in this paper investigates the reactivity of unsaturated borasilsesquioxanes under organometallic transformations. The catalytic hydrosilylation reaction was explored using silanes, siloxanes, and silsesquioxanes with a platinum catalyst. High yields (>90%) of the products were obtained and their structures were confirmed using spectroscopy and spectrometry. The significant focus of the study is the spontaneous redistribution reaction of the alkoxy group from silane to borane moiety, which goes beyond heterosilsesquioxane chemistry. The formation of silicon-boron hybrid molecules was confirmed using GC-MS, ESI-MS methods, and B3LYP exchange-correlation.
Article
Chemistry, Physical
K. Srishailam, A. Balakrishna, B. Venkatram Reddy, G. Ramana Rao
Summary: Fourier transform infrared and Raman spectra were measured for MPB, and the structure parameters, vibrational fundamentals, potential energy distribution and infrared and Raman band intensities were determined using density functional theory. The results showed good agreement between the experimental and theoretical quantities investigated.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
K. Ramaiah, K. Srishailam, B. Venkatram Reddy, G. Ramana Rao
Summary: The synthesis of 2-((2-aminopyridin-3-yl)methylene)-N-phenylhydrazinecarbothioamide (APHB) was attempted and confirmed by elemental analysis and NMR spectra. Various spectroscopic techniques were used to measure the molecular properties and behavior of APHB. The computational calculations provided insights into the molecule's structure, vibrational frequencies, and its potential applications in nonlinear optics.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Proceedings Paper
Materials Science, Multidisciplinary
Gaddam Ramesh, Ramu Kakkerla, Srinivas Marri, R. Haripriya, Byru Venkatram Reddy
Summary: A new compound was synthesized using a simple methodology, and its in vitro antimicrobial activity against bacteria and fungi was evaluated. The compound showed promising activity and could potentially be developed as an antimicrobial drug. Theoretical calculations were also performed to study the compound's structural parameters and properties.
MATERIALS TODAY-PROCEEDINGS
(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)