Article
Polymer Science
Dalal K. Thbayh, Edina Reizer, Mousumi U. Kahaly, Bela Viskolcz, Bela Fiser
Summary: This study used computational tools to investigate the potential and applicability of synthetic and natural antioxidants, and compared their antioxidant potential. The results showed that the natural antioxidant had higher antioxidant capacity, but the synthetic antioxidant also had potential applications.
Article
Chemistry, Physical
Hanan A. Al-Ghulikah, Aamal A. Al-Mutairi, Hanan M. Hassan, Ali A. Emam, Y. Sheena Mary, Y. Shyma Mary, Stevan Armakovic, Sanja J. Armakovic
Summary: In this study, the local reactive properties, ALIE, and Fukui functions of APMT were investigated using the DFT method, providing insights into the possibility of its autoxidation mechanism. Variations in the strength of noncovalent interactions between hydrogen atoms in different rings and atoms were observed, with a significant decrease in density at temperatures above 335 K highlighted as an important indicator for stability in potential pharmaceutical applications.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Rakiba Rohman, Raktim Nath, Rahul Kar
Summary: The importance of hydrogen atom transfer (HAT) reactions is significant in various fields, including atmospheric chemistry and biological processes. Phenolic antioxidants play a crucial role in scavenging reactive free radicals through HAT reactions. The bond dissociation enthalpy (BDE) serves as the determining index of HAT reactions. This article presents a theoretical model for estimating the O-H BDE, which is computationally cheaper and highly accurate compared to conventional methods.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
P. K. Ranjith, Angel Ignatious, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja J. Armakovic, C. Van Alsenoy, P. L. Anto
Summary: This article investigates the synthesis, experimental vibrational spectroscopic analysis, and theoretical calculations of a Quiniline derivative, CPCHODQ6C. The study provides a detailed characterization of the molecule's vibrational bands and explores its potential as an antimalarial compound. Computational calculations and molecular dynamics simulations are used to analyze the compound's reactivity and sensitivity. The results highlight the compound's potential reactive sites and its tendency to undergo autoxidation and degradation in the presence of water.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Bojana Katana, Kata Panna Kokai, Szilard Saringer, Adel Szerlauth, Dora Takacs, Istvan Szilagyi
Summary: The radical scavenging activity of three molecular antioxidants (trolox, rutin, and ellagic acid) was studied in different solvents with and without polymer-based colloidal particles. Rutin and ellagic acid had poor solubility in water, so their effective antioxidant concentration values were measured in ethanol/water mixtures. Trolox and rutin did not change the properties of the particles in these solvents, but ellagic acid adsorbed onto the particles and caused particle aggregation. The differences in the radical scavenging capacity of trolox and ellagic acid observed in homogeneous solutions disappeared in the presence of the particles.
Article
Environmental Sciences
Jiahao Liang, He Liu, Mengyao Zou, Xueqin Tao, Jiangmin Zhou, Zhi Dang, Guining Lu
Summary: In this study, the thermally activated persulfate (TAP) process was used to degrade the most toxic and representative polybrominated diphenyl ethers (PBDEs) in e-waste dismantling sites. The results showed that 2,2',4,4'-tetrabromodiphenyl ether (BDE-47) can be completely degraded under specific conditions, and only one oxidation product of low toxicity was detected. The TAP system exhibited universality for degrading PBDEs and the degradation rate was influenced by the number of substituted bromine atoms.
Article
Engineering, Environmental
Junfang Yao, Yizhen Tang, Yunju Zhang, Min Ruan, Fang Chen, Wenzhong Wu, Jingyu Sun
Summary: The oxidation mechanisms and ecotoxicity of BDE-153, along with the assessment of reaction kinetics in both gas and aqueous phases, were investigated using quantum chemical methods. The results showed that the transformation products remain toxic to aquatic organisms, and total rate constants and half-lives were evaluated at suitable temperature and pressure conditions. Solvent models were also used to examine the solvent effect on total reactions. These findings provide insights into the transformation mechanism, atmospheric fate, and ecotoxicity of BDE-153, laying a foundation for experimental and industrial applications.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Green & Sustainable Science & Technology
Maria Rosaria Panuccio, Carmelo Mallamaci, Emilio Attina, Adele Muscolo
Summary: The study revealed that the two digestates had different effects on tomato production, with the type of solid fraction being more influential than concentration. The liquid fractions' effectiveness was largely dependent on concentrations rather than the type of digestate used. The nutritional values of tomatoes were positively affected by both digestates, enhancing health-promoting compounds in the fruits.
Article
Chemistry, Physical
Y. Sheena Mary, Y. Shyma Mary, Stevan Armakovic, Sanja J. Armakovic, Magdalena Pakosinska-Parys, Rohitash Yadav, Ismail Celik
Summary: In this study, an antiviral azatricyclo derivative was experimentally characterized and analyzed using DFT and MD simulations. The compound showed pronounced interactions with water molecules and formed multiple intramolecular hydrogen bonds with the estrogen receptor alpha protein. The stability of the compound was further increased by binding to the protein.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Multidisciplinary Sciences
Marcin Molski
Summary: The global descriptors of the chemical activity of gallic acid were determined using various computational methods and solvation models. The calculations revealed the scavenging mechanisms of gallic acid in vacuum and water medium and the thermodynamic parameters characterizing its antioxidant activity. Among the parameters of chemical activity, the indexes Ra and Rd are the most independent of the computational method and the solvation model used, making them reliable sources of information.
Article
Biochemistry & Molecular Biology
Marko R. Antonijevic, Dusica M. Simijonovic, Edina H. Avdovic, Andrija Ciric, Zorica D. Petrovic, Jasmina Dimitric Markovic, Visnja Stepanic, Zoran S. Markovic
Summary: The synthesized coumarin-hydroxybenzohydrazide derivatives possess excellent antioxidant activity and low potential toxicity, making them good candidates for potential use in food chemistry.
Article
Energy & Fuels
Ravi S. Baghel, Ashok S. Jagtap, Ashutosh Shankar Parab, Cathrine S. Manohar, Krushna Vudamala, C. R. K. Reddy
Summary: The marine red alga Phycocalidia vietnamensis showed significant changes in biochemical composition and polysaccharide content during post-maturation stages. The biomass harvested at 5 weeks post-maturity can be used for food purposes, while the biomass harvested at 7 weeks post-maturity can be used for commercial applications.
BIOMASS CONVERSION AND BIOREFINERY
(2023)
Article
Chemistry, Organic
Y. Sheena Mary, Y. Shyma Mary, Renjith Thomas, B. Narayana, S. Samshuddin, B. K. Sarojini, Stevan Armakovic, Sanja J. Armakovic, Girinath G. Pillai
Summary: Theoretical calculations at the B3LYP/CC-pVDZ level were used to investigate molecular properties and spectra of a terphenyl derivative, showing agreement with experimental results within limits. Analysis using methods such as partial density of states and natural transition orbitals provided insights into stability and charge transfer in the strongest excitation. Additionally, drug-receptor docking studies suggested the potential for new anti-protozoan drugs.
POLYCYCLIC AROMATIC COMPOUNDS
(2021)
Review
Chemistry, Physical
Monika Parcheta, Renata Swislocka, Sylwia Orzechowska, Monika Akimowicz, Renata Choinska, Wlodzimierz Lewandowski
Summary: This study focuses on the role of antioxidants in healthy foods, particularly examining the properties of effective antioxidants and the impact of complexed ligands with selected metals on antioxidant effects. Experimental findings suggest that ligand antioxidants complexed with high ion potential metals exhibit enhanced antioxidant properties.
Article
Chemistry, Multidisciplinary
Edina Reizer, Bela Fiser
Summary: The reaction initiation points of the 16 priority polycyclic aromatic hydrocarbons (PAHs) have been determined by calculating the different C-H bond dissociation enthalpy (BDE) values. Six density functional theory methods and four basis sets were applied, and the most feasible combination was selected. Most of the hydrogen atoms are in zig-zag positions, and the BDE and bond length values for the PAHs range between certain values. The initiation points are mostly represented by armchair and peak hydrogens.
ARABIAN JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
K. Anbazhakan, K. Sadasivam, R. Praveena
STRUCTURAL CHEMISTRY
(2019)
Article
Biochemistry & Molecular Biology
K. Anbazhakan, K. Sadasivam, R. Praveena, M. Dhandapani
JOURNAL OF MOLECULAR MODELING
(2019)
Article
Chemistry, Multidisciplinary
K. Anbazhakan, K. Sadasivam, R. Praveena, Guillermo Salgado, Wilson Cardona, Daniel Glossman-Mitnik, Lorena Gerli
STRUCTURAL CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
K. Anbazhakan, R. Praveena, K. Sadasivam
Summary: Functional groups in flavonoids play a crucial role in determining their activity, with the potential to enhance or diminish structural activity. The studied flavonoids act as potential electron donors and radical scavengers in aqueous phase, demonstrating antioxidant mechanisms. ADME analysis suggests that kanzakiflavone and its derivatives have the potential to serve as medicinal leads based on physiological, pharmacological, and lipophilic properties.
STRUCTURAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
D. Shilpa, K. Sadasivam
Summary: Vanilla, a promising substance, is widely used in flavoring, cosmetics, and medicine. The antioxidant abilities of vanillic acid, isovanillic acid, vanillin, and isovanillin in vanilla are explored using DFT methods, and they exhibit excellent performance in free radical scavenging.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
K. Anbazhakan, R. Praveena, K. Sadasivam, G. Salgado, W. Cardona, L. Gerli, L. Alvarado-Soto, R. Ramirez-Tagle
Summary: The study used density functional theory to analyze the structural activity relationship of the glycosyl derivatives of kaemepferol, revealing that the two flavonoids accumulate the most charge over the B-ring, making it a better electron donating region. Predicted targets for the two flavonoids indicate a preference for lyase and enzymatic targets for inhibition.
Article
Chemistry, Multidisciplinary
C. Karthika, R. Praveena, K. Sadasivam
Summary: The influence of external electrical field on the trans and cis isomers of azobenzene has been investigated up to the molecular orbital level using density functional theory. The response of the molecules to the applied field is studied through frontier molecular orbital analysis and electrostatic potential mapping. Analysis of dipole moment variations reveals the extent of polarization in the molecule due to the field. Natural bond orbital analysis predicts possible charge transfer paths within the molecule. Drastic charge redistribution is observed at an electric field strength of 0.15 V/angstrom, establishing a threshold for organic molecular conductance. These theoretical investigations provide insights into the impact of molecular conformation on a molecule's conductivity in the presence of an external electrical field.
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
(2021)
Proceedings Paper
Materials Science, Multidisciplinary
R. Praveena, K. Anbazhakan, K. Sadasivam, K. Nivetha
Summary: Water contamination from the dyeing industry is a significant environmental issue due to the release of highly toxic effluents containing suspended solids, dyes, chemicals, and heavy metals. The study focuses on theoretical investigation of two carbazole derivatives to understand their structural properties and reactivity, as well as docking studies to examine their binding affinity with human serum albumin.
MATERIALS TODAY-PROCEEDINGS
(2021)
Article
Chemistry, Multidisciplinary
Kandasamy Sadasivam, Guillermo Salgado Moran, Luis Humberto Mendoza-Huizar, Wilson Cardona Villada, Lorena Gerli Candia, Lorena Maribel Meneses-Olmedo, Sebastian Cuesta Hoyos
JOURNAL OF THE CHILEAN CHEMICAL SOCIETY
(2020)
Article
Chemistry, Multidisciplinary
D. Jeevitha, K. Sadasivam, R. Praveena
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
C. Karthika, R. Praveena, S. Ramachandran, K. Sadasivam, G. Salgado, P. Munoz, L. Gerli, L. H. Mendoza-Huizar
CROATICA CHEMICA ACTA
(2020)
Proceedings Paper
Multidisciplinary Sciences
C. Karthika, K. Sadasivam, R. Praveena
ADVANCES IN BASIC SCIENCES (ICABS 2019)
(2019)
Proceedings Paper
Multidisciplinary Sciences
R. Praveena, K. Anbazhakan, K. Sadasivam
ADVANCES IN BASIC SCIENCES (ICABS 2019)
(2019)
Proceedings Paper
Multidisciplinary Sciences
K. Anbazhakan, R. Praveena, K. Sadasivam
ADVANCES IN BASIC SCIENCES (ICABS 2019)
(2019)
Article
Pharmacology & Pharmacy
K. Anbazhakan, R. Praveena, K. Sadasivam
INTERNATIONAL JOURNAL OF PHARMACEUTICAL SCIENCES AND RESEARCH
(2019)
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)