Article
Chemistry, Multidisciplinary
B. Sureshkumar, Y. Sheena Mary, Y. Shyma Mary, S. Suma
Summary: The study utilized a solvent-assisted co-grinding method to form the cocrystal of 8-hydroxy quinoline-5-sulfonic acid (HQS) and 5-chloro-8-hydroxyquinoline (CHQ), and theoretical characterization was carried out to determine their spectroscopic and electronic properties. The molecular electrostatic potential plot predicted the reactive sites and distribution of electric potential, showing a region of electropositive potential around the hydrogen atom bonded through the nitrogen atoms. Molecular docking of the HQS-CHQ molecule was performed for the receptor proteins 3C52, 4IIT, 3QYD, and 4FGY.
Article
Chemistry, Physical
Kalpana Sharma, Raveendra Melavanki, Sudhir M. Hiremath, Raviraj Kusanur, H. S. Geethanjali, Nagaraja Nagaraja
Summary: In this study, the compounds 3-(2,4-Dichloro-phenyl)-1-pyridin-3-yl-propenone (3DPP) and 5-Phenyl-1-pyridin-3yl-penta-2,4-dien-1-one (5PPD) were synthesized and characterized using spectroscopic and computational methods. The optimized structures and geometric parameters were obtained and compared with experimental data. Molecular docking studies and other analyses were performed to understand the properties of these compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Spectroscopy
I. Monica Chandramalar, V. P. Subhasini
Summary: In this study, the spectroscopic properties of Topiramate were investigated and analyzed using FT-IR, FT-Raman, FT-NMR, and UV-visible techniques. The results showed that Topiramate is a stable and effective drug for treating alcohol dependence. Theoretical calculations were conducted to compare the calculated vibrational frequencies with the experimental values, and good agreement was found. The molecule also showed potential for microscopic nonlinear optical behavior.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Antonio L. A. B. Leal, Daniel P. Pinheiro, Francisco W. A. Barros-Nepomuceno, Priscila T. da Silva, Claudia Pessoa, Francisco W. Q. Almeida-Neto, Emmanuel S. Marinho, Antonio C. H. Barreto, Murilo S. S. Juliao, Aldeneide S. de Paiva, Paulo N. Bandeira, Pedro de Lima-Neto, Helcio S. dos Santos, Alexandre M. R. Teixeira
Summary: Chalcones and their derivatives, including four synthesized chalcones, were characterized using various spectroscopic methods and quantum chemical calculations. The electronic properties of the chalcones were analyzed, showing different electrophilic and nucleophilic characteristics. Chalcones 1 and 4 exhibited superior cytotoxic potential against leukemia cells and colon cancer cells.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Raissa C. Oliveira, Paulo N. Bandeira, Telma G. Lemos, Helcio S. dos Santos, Murilo S. S. Juliao, Emmanuel S. Marinho, Francisco Flavio da S. Lopes, Selene Maia de Morais, Joao Pedro da Hora, Ana J. de Morais Bento, Igor K. C. Lima, Carlos E. S. Nogueira, Gilberto D. Saraiva, Antonio C. H. Barreto, Raimundo Braz-Filho, Alexandre M. R. Teixeira
Summary: The present study focused on the analysis of the alpha,beta-amyrin mixture obtained from Protium heptaphyllum resin, determining its molecular structure and physical-chemical properties. It was found that the compounds do not have ionizable groups in physiological environment, showing low hepatic and cardiotoxic risks. The evaluation of pharmacokinetic behavior suggested low intestinal absorption and no central nervous system effect.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Mariana Alves Ribeiro, Iolanda Frota de-Farias, Paulo Tarso Cavalcante Freire, Alejandro Pedro Ayala, Gustavo Antonio Ferreira de-Melo, Daniel Linhares Militao Vasconcelos, Antonio Cesar Honorato Barreto, Francisco Wagner Queiroz Almeida-Neto, Debora Hellen Almeida de-Brito, Paulo Nogueira Bandeira, Helcio Silva-dos-Santos, Telma Leda Gomes de-Lemos, Alexandre Magno Rodrigues Teixeira
Summary: This study investigates the structural, vibrational, electronic, and non-linear optical properties of a novel chalcone crystal. The crystal was characterized using various techniques such as X-ray diffraction, Raman spectroscopy, infrared spectroscopy, and UV-Vis spectroscopy. The results show that the crystal has a monoclinic structure and exhibits good optical and thermal stability.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
S. Chithra, G. Mani, M. Kumar, S. Muthu, A. Saral, Fazilath Basha Asif, Ahmad Irfan
Summary: This study characterized the properties of 5-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,3-diol using various spectroscopic analysis methods and computational approaches, and investigated its biological activity in cardiovascular analeptic proteins through molecular docking. The results indicate that the molecule has potential drug likeness properties.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Sibel Bilgili, Fehmi Bardak, Etem Kose, Ahmet Atac
Summary: This study examines the spectroscopic and electronic properties of imidazole-based ionic liquids (ILs) using experimental and theoretical approaches. The study provides insights into the structural, vibrational, and electronic characteristics of ILs through various calculations and analytical techniques. The results contribute to a better understanding of the physicochemical properties of ILs.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
A. Ram Kumar, S. Selvaraj, K. S. Jayaprakash, S. Gunasekaran, S. Kumaresan, J. Devanathan, K. A. Selvam, L. Ramadass, M. Mani, P. Rajkumar
Summary: The spectroscopic properties of syringaldehyde were studied using FT IR, FT Raman, and NMR techniques, as well as high-level quantum chemical calculations. The molecular properties of syringaldehyde were investigated to confirm its structure, and both experimental and theoretical findings were in complete agreement.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Krishnapandi Alagumalai, Ragurethinam Shanmugam, Shen-Ming Chen, Tse-Wei Chen, Amal M. Al-Mohaimeed, Wedad A. Al-onazi, Mohamed Soliman Elshikh
Summary: The growing use of drugs and the discharge of industrial toxic wastes into water bodies have raised concerns about their ecological and toxicological impact. To address this issue, researchers have developed an ultra-sensitive and low-level electrochemical detection method. By synthesizing silver stannate micro particles and applying them to the electrochemical detection of toxic chemicals in industrial wastewater, researchers have paved the way for effective dual-mode detection of these chemicals.
SURFACES AND INTERFACES
(2021)
Article
Chemistry, Physical
Shivaraj B. Radder, Raveendra Melavanki, Umesharaddy Radder, Sudhir M. Hiremath, Raviraj Kusanur, Seema S. Khemalapure
Summary: The present article presents the synthesis and characterizations of 3-(2-hydroxy-3-methoxy-phenyl) 1 (3-nitro-pheny1)-propenone using experimental techniques and computational methods. The comparison between experimental and theoretical data confirms the accuracy of the computational results and provides a better understanding of the experimental spectra. In addition, the properties of the molecule, including NMR analysis and molecular docking studies, are investigated.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Optics
N. Latha, S. Sudha, D. Ramarajan, Barathi Diravidamani
Summary: A new Schiff base third-order nonlinear optical material BBFBH was synthesized and characterized using various chemical analysis techniques, studying its absorption properties suitable for optical activity and revealing its potential and compatibility in optical limiting applications through Z-scan investigations.
Article
Chemistry, Physical
R. Kanimozhi, V. Arjunan
Summary: The study optimized the structures of 4-nitroindole and 7-nitroindole and analyzed their spectra, finding good correlation between theoretical and experimental results, as well as differences in electron density and local reactivity descriptors of the molecules.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Biochemistry & Molecular Biology
Ahmed M. Deghady, Rageh K. Hussein, Abdulrahman G. Alhamzani, Abeer Mera
Summary: This study conducted a descriptive investigation on 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one compound using density functional theory, revealing its high chemical reactivity and antibacterial activity through quantum chemical parameters and molecular docking. The optimized molecular structure and computed vibrational frequencies were validated with experimental data, showing a significant role of the carbonyl group in the molecule's strong antibacterial activity.
Article
Chemistry, Physical
Mairton C. Romeu, Paulo T. C. Freire, Alejandro P. Ayala, Antonio C. H. Barreto, Larissa S. Oliveira, Paulo N. Bandeira, Helcio S. dos Santos, Alexandre M. R. Teixeira, Daniel L. M. Vasconcelos
Summary: In this study, a chalcone named DMAP was synthesized, crystallized, and characterized. It was found that DMAP differs from most chalcones as it is formed by only one aromatic ring. The crystal structure of DMAP was found to be stable and organized in layers.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Spectroscopy
Zh. E. Ozbekova, A. A. Abdyldaev, A. A. Kulmyrzaev
Summary: This study compared two drying methods for cow and yak muscles, finding that freeze drying caused less discoloration. Additionally, analysis of fluorescence spectra allowed for accurate prediction of chemical composition and color characteristics of the muscles.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Leo Mandic, Ivan Ljubic, Iva Dzeba
Summary: In this study, a combined experimental and computational approach was used to investigate the photoexcitation and photodegradation mechanisms of Doxazosin (DOX). The results provide valuable insights into the primary events following the photoexcitation of DOX and its potential applications.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Xiufeng Wang, Yao Jin, Wenhui Ai, Siqi Wang, Zhiqing Zhang, Ting Zhou, Fang Wang, Guodong Zhang
Summary: This study successfully synthesized near infrared fluorescence Ag2S quantum dots (QDs) and developed a dual-mode sensor for sulfide anion using the excellent oxidase-like characteristics of manganese dioxide (MnO2) nanosheets. The sensor showed a wider detection range, higher sensitivity, and shorter reaction time, making it suitable for highly selective detection of sulfide in different concentration ranges.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yafei Li, Yanming Ma, Chuantao Zheng, Di Yu, Lien Hu, Shuo Yang, Fang Song, Yadan Li, Shuanghai Liu, Zhanrui Zhang, Yu Zhang, Yiding Wang, Frank K. Tittel
Summary: To effectively monitor gas explosion and coal spontaneous combustion in coal mine, an intrinsically safe and explosion-proof dual-gas sensor system was developed for methane (CH4) and carbon monoxide (CO) measurement. The system achieved different measurement ranges using laser scanning and gas cells, and improved stability and accuracy through gas pre-treatment and temperature compensation algorithm.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Pei-Rong Chen, Li-Kang Chu
Summary: In this study, the hydrates of glyoxal were investigated using infrared absorption spectrometry. The results showed that at low concentrations, glyoxal mainly exists as monomeric dihydrate. These findings provide suitable detection windows for further research on the roles of glyoxal and its hydrates in atmospheric and aerosol chemistry, as well as the relevant reaction kinetics.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Nichole O'Neill, Thamires A. Lima, Fabio Furlan Ferreira, Nicolas J. Alvarez, Reinhard Schweitzer-Stenner
Summary: This study determines the main fibril axis of GHG gel-forming fibrils using various techniques and compares the results with simulated data. The analysis suggests that the hydrophobic xz-surfaces of GHG fibrils could be a good target for the adsorption of hydrophobic drugs.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Mengyuan Liu, Hanchuang Zhu, Yikun Fang, Caiyun Liu, Xinke Li, Xiaohui Zhang, Lixue Ma, Kun Wang, Miaohui Yu, Wenlong Sheng, Baocun Zhu
Summary: ABHS is an efficient fluorescent probe that can accurately and sensitively detect Al3+ with strong resistance to interference. It also demonstrates excellent detection and imaging capabilities in complex real samples.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Ahmed S. El-Shafie, Evana Rahman, Yasser Gadelhak, Rehab Mahmoud, Marwa El-Azary
Summary: The recycling of waste mandarin peels into biochar (MRBC) has been used as a high performance and cost-effective adsorbent for treating polluted wastewater effluents. Batch adsorption studies were conducted to analyze the adsorption competency of MRBC on two dyes, methylene blue (MB) and basic fuchsin (BF), either in individual solutions or binary combinations. The results showed that MRBC was capable of effectively removing a high percentage of both dyes. However, the adsorption capacity decreased when the dyes were combined. The cost estimation of MRBC production and wastewater treatment indicated that both were relatively low.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Anindita Bhatta, Jahnabi Upadhyaya, Dipak Chamlagai, Lincoln Dkhar, Pynskhemborlang T. Phanrang, Mohan Rao Kollipara, Sivaprasad Mitra
Summary: Derivatives of thiazole-pyrazole fused benzo-coumarin compounds were synthesized and their photophysical properties were investigated. The synthesized coumarin compounds showed potential as therapeutic agents for Alzheimer's disease, inhibiting acetylcholinesterase activity. The presence of human serum albumin was found to affect the inhibition activity.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yongwei Duan, Quancheng Liu, Yiju Zhu, Qi Zhang, Xiaohui Duan, Hu Deng, Liping Shang
Summary: In this study, the phase transition of CL-20 was observed using terahertz spectroscopy, and quantum chemical calculations were employed to analyze the vibrations. The results indicated changes in the vibrations of CL-20 before and after phase transition.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yuefeng Gao, Sai Xu, Baojiu Chen
Summary: This study synthesized Cs2NaInCl6 nanocrystals co-doped with Sb3+ and Tb3+ ions as probes for copper ions detection in lubricating oil. The introduction of Sb3+ effectively reduced the band gap of the host material and enabled energy transfer pathway for Tb3+ emission. The doped Tb3+ ions resulted in the suppression of emission due to electron transfer. The Cs2NaInCl6: 2.5 %Sb3+, 40 %Tb3+ NCs exhibited superior sensitivity and selectivity for copper ions detection.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Yu Liu, Yue Zhang, Changyao Liu, Ce Wang, Baocai Xu, Li Zhao
Summary: A highly sensitive detection platform for heparin was developed using a cationic fluorescent dye (cresyl violet acetate) as a fluorescence probe. The platform demonstrated high selectivity towards heparin and achieved detection in both HEPES solution and serum.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Lopamudra Roy, Nivedita Pan, Susmita Mondal, Ria Ghosh, Md. Nur Hasan, Neha Bhattacharyya, Soumendra Singh, Kallol Bhattacharyya, Arpita Chattopadhyay, Samir Kumar Pal
Summary: The study focuses on the interaction between reactive oxygen species (ROS) and a spectroscopic probe called Rose Bengal (RB), encapsulated in nanoscopic sodium dodecyl sulphate (SDS) micelles and entrapped in microscopic nylon 66 solid matrix. The research demonstrates efficient interaction between ROS and RB-SDS, and investigates the mechanism of hydroxyl radicals generation. Based on these findings, a prototype device utilizing RB embedded in a nylon thin film for quantification of ROS in extracellular fluids and food materials was developed.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Xiaosong Sun, Qihao Cui, Wenyue Dong, Qian Duan, Teng Fei
Summary: Conjugated porous polymers (CPPs) are promising sensing materials and their application in aqueous media is limited. In this study, we synthesized CPPs with porous structure and prepared nanoparticles, enabling efficient photoluminescence sensing of nitroaromatic explosives in aqueous phase.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Spectroscopy
Maria Cristina Caggiani, Germana Barone, Paolo Mazzoleni
Summary: Raman spectroscopy is commonly used for studying glassy materials in cultural heritage, but it is more difficult to interpret the spectra and apply the technique with portable instruments. In contrast, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) can be used in archaeometric investigations as it is portable and non-invasive. However, there is limited application of this technique to historical glasses. This exploratory work demonstrates the potential of DRIFTS, in combination with portable X-ray Fluorescence (pXRF) and EDS microanalyses, for studying the composition and alteration of glass samples in cultural heritage.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)