Article
Biotechnology & Applied Microbiology
Eslam A. Mohamed, Heba E. Hashem, Eman M. Azmy, Nabel A. Negm, Ahmed A. Farag
Summary: This study aimed to synthesize two chalcone derivatives and investigate their corrosion inhibition on API steel in sulfuric acid. The experimental results showed that IPC and IOPC exhibited high inhibition efficiencies, acting as mixed inhibitors. The thermodynamic parameters and Langmuir adsorption isotherm model were used to analyze the adsorption process of IPC and IOPC on the carbon steel substrate.
ENVIRONMENTAL TECHNOLOGY & INNOVATION
(2021)
Article
Chemistry, Inorganic & Nuclear
Aisha A. Al-Abbassi, Safa Faris Kayed, Mohammad B. Kassim
Summary: The spectral and physicochemical properties of three substituted hydroxyphenyl-benzoylthiourea ligands were studied using a variety of techniques. The structures were described by elemental analysis, infrared spectroscopy, NMR, and UV spectroscopy. Density functional theory computations were also conducted to study the structures and energetics of the ligands, and the electronic states were investigated using TD-DFT method. Furthermore, one of the ligands, o-HPBT, was tested as a corrosion inhibitor for mild steel, and its inhibition efficiency was found to be highest at a concentration of 1.00 x 10(-2) M in 1 N H2SO4 solution at 30 degrees C.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
H. M. El-Saeed, A. S. Fouda, M. A. Deyab, K. Shalabi, M. I. Nessim, Emad E. El-Katori
Summary: Three newly synthesized ionic liquids were characterized, and their corrosion inhibition properties on aluminum alloy in acidic solution were evaluated. The results demonstrated that these ionic liquids effectively inhibited aluminum corrosion, with better inhibition efficiency achieved when zinc sulfate was added. The concentration and cation type of the ionic liquids also affected the inhibition performance. The computational calculations matched well with the experimental data.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Sanjeev Kumar, Jai Devi, Vikas D. Ghule
Summary: In this study, a new series of Co(II), Ni(II), Cu(II) and Zn(II) metal complexes derived from hydrazone ligands were synthesized and their structures and properties were investigated. The metal complexes exhibited antimicrobial and antioxidant activities, as well as good stability.
RESEARCH ON CHEMICAL INTERMEDIATES
(2022)
Article
Chemistry, Physical
Kainat Ahmed, Maryam Bashir, Rehana Bano, Muhammad Sarfraz, Hidayat Ullah Khan, Shahnaz Khan, Ahsan Sharif, Amir Waseem, Mazhar Amjad Gilani, Komal Batool, Rabia Idrees, Abdul Rauf, Rahman Shah Zaib Saleem, Muhammad Arshad
Summary: In this study, a series of 1,2,4-triazine-based hydrazone scaffolds with impressive biological activities were synthesized using heteroaromatic aldehydes. The target compounds were characterized using spectroscopic techniques and showed excellent antioxidant capacities and cholinesterase inhibitory potentials. Density functional theory simulations complemented the experimental data and confirmed the stability and reactivity of the compounds. Molecular docking study indicated that the synthesized compounds have strong binding energy and affinity towards the active pocket of the target protein. These findings suggest that the synthesized compounds can potentially be developed as potent drugs for the treatment of Alzheimer's disease.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Review
Engineering, Chemical
Peng Liu, Qing Xu, Qiao Zhang, Yongbiao Huang, Yuhang Liu, Hongyan Li, Renhui Zhang, Guo Lei
Summary: This article discusses the adsorption behavior of corrosion inhibitors on metal surfaces and its effect on corrosion inhibition performance. Previous studies mainly used the Langmuir adsorption isotherm to deduce the adsorption behavior, but this has been recently debated. Simulation methods such as density functional theory and molecular dynamics simulation are effective tools to analyze and probe the corrosion inhibition mechanisms of corrosion inhibitors.
JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Fatemeh Ashouri Mirsadeghi, Enayatollah Moradi Rufchahi, Saeid Zarrabi
Summary: In this study, a series of substituted azo dyes with different electron releasing and accepting substituents were synthesized and their structures were confirmed using various analysis methods. The results showed that these dyes exhibited stable intramolecular hydrogen bonding interactions in different solvents, and two geometrical isomers were observed. The study also found that the visible absorption spectra of the dyes were influenced by acid and base environments, which agreed well with the 1 H NMR results.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Review
Chemistry, Physical
Shveta Sharma, Ashish Kumar
Summary: This study summarizes research on using different compounds as corrosion inhibitors for different metals in various solutions. It reviews that the excellent inhibition efficiency of organic compounds is due to the presence of heteroatoms and pi electron cloud in conjugation.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Abdelkader Tabbiche, Abdelaziz Bouchama, Nadjib Chafai, Farouk Zaidi, Chaabane Chiter, Messaoud Yahiaoui, Abdellah Abiza
Summary: The aim of this study was to synthesize a new bis hydrazone derived from benzil and investigate its electronic properties. The results showed that the synthesized compound had a good yield and exhibited strong inhibitory activity against receptors related to COVID-19.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Oday Mohammad Ahmad Khamaysa, Ilhem Selatnia, Hassane Lgaz, Assia Sid, Han-Seung Lee, Hadjer Zeghache, Merzoug Benahmed, Ismat H. Ali, Paul Mosset
Summary: The study investigated the corrosion protection of carbon steel using three hydrazone derivatives, which demonstrated high inhibition efficiency. Results from electrochemical tests and surface analysis showed that the compounds could effectively inhibit both cathodic and anodic corrosion reactions on the steel surface.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Chemistry, Physical
Szymon Malinowski, Michal Wrobel, Agnieszka Woszuk
Summary: This study investigates the corrosion inhibition properties of various chemical structure amines through quantum chemical calculations. The results indicate that tertiary amines exhibit the highest corrosion inhibition efficiency.
Article
Chemistry, Physical
Meng-Fu Chen, Yingqian Chen, Zhen Jia Lim, Ming Wah Wong
Summary: This study investigates the adsorption structure and mechanism of imidazolium-based ionic liquids (ILs) as corrosion inhibitors for iron using density functional theory (DFT) and ab initio molecular dynamics (AIMD). The results show that ILs strongly adsorb on the metal surface through chemisorption. The alkyl chain length of the cation significantly affects the adsorption energy. DFT calculations provide more accurate modeling of the adsorption process compared to classical molecular dynamics calculations. This computational study contributes to understanding the nature of adsorption in green and sustainable corrosion inhibition using ILs.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
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
Chemistry, Multidisciplinary
T. Aravinda, Srilatha Rao, A. S. Sowmyashree, Ashwathanarayana Gowda, L. Parashuram, Kayim Pineda Urbina, Gururaj Kudur Jayaprakash, Sandeep Kumar
Summary: In this study, a metal-free phthalocyanine-based discotic liquid crystal (PcDLC) was tested for its corrosion inhibitory capacity on mild steel (MS) samples in 1.0 M HCl medium using potentiodynamic and electrochemical impedance parameters. The PcDLC exhibited excellent corrosion inhibition with a maximum efficiency of 89.61%. The strong adsorption of PcDLC onto the MS surface was responsible for this superior ability. Scanning electron microscopy and FTIR confirmed the formation of a protective layer of inhibitors on the MS surface. Density function theory revealed a strong interaction between the inhibitor and surface iron atoms.
Article
Chemistry, Physical
Da Yin, Liu Yang, Baimei Tan, Tengda Ma, Shihao Zhang, Yazhen Wang, Lei Guo, Baohong Gao, Yangang He
Summary: The corrosion inhibition effects of BTA and M-BTA on copper surface were studied using quantum chemical method. The adsorption mechanism and chemical reactivity parameters were evaluated, showing that M-BTA has a better inhibitory effect.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Hamida Tlidjane, Nadjib Chafai, Salah Chafaa, Chawki Bensouici, Khalissa Benbouguerra
Summary: Four new alpha-aminophosphonic acids containing thiophene ring were synthesized using simple, neat, and catalyst-free conditions under microwave irradiations, showing excellent antioxidant and antifungal activity, as well as good inhibition of SARS-CoV-2 main protease.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Noudjoud Houas, Salah Chafaa, Nadjib Chafai, Samira Ghedjati, Meriem Djenane, Siham Kitouni
Summary: The new molecule HMHP showed stronger antioxidant activity compared to HIN in most tests, particularly demonstrating better performance in the DPPH test. Theoretical calculations using DFT and FT-IR were in line with experimental results, confirming the effectiveness of the synthesized compounds as antioxidants.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Abdelkader Tabbiche, Abdelaziz Bouchama, Nadjib Chafai, Farouk Zaidi, Chaabane Chiter, Messaoud Yahiaoui, Abdellah Abiza
Summary: The aim of this study was to synthesize a new bis hydrazone derived from benzil and investigate its electronic properties. The results showed that the synthesized compound had a good yield and exhibited strong inhibitory activity against receptors related to COVID-19.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Houdheifa Layaida, Abdelkader Hellal, Nadjib Chafai, Ines Haddadi, Kirouani Imene, Bouchama Anis, ElKolli Mouna, Chawki Bensouici, Widad Sobhi, Ayoub Attoui, Adjissi Lilia
Summary: A novel Schiff-base derived from curcumin and L-Alanine was synthesized and its structure was characterized using various techniques. The Schiff base exhibited stronger antimicrobial activity against clinically important pathogens and higher antioxidant activity compared to standard antioxidants. These findings are of significance for the development of new drugs and antimicrobial agents.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Mouna Elkolli, Nadjib Chafai, Salah Chafaa, Imededdine Kadi, Chawki Bensouici, Abdelkader Hellal
Summary: Two new alpha-aminophosphinic (A) and alpha-aminophosphonic (B) acids were synthesized through a one-pot three-component reaction. Various experimental techniques were used to identify and characterize the obtained compounds, including NMR, mass spectroscopy, and IR spectroscopy. The results showed that compound B is more stable and less reactive compared to compound A. In vitro assays demonstrated that both compounds exhibited excellent antioxidant and enzyme inhibitory activities, suggesting their potential as therapeutic agents.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Siham Kitouni, Nadjib Chafai, Salah Chafaa, Noudjoud Houas, Samira Ghedjati, Meriem Djenane
Summary: A Schiff base (I1) and its corresponding alpha-aminophosphonic acid (P1) were synthesized with a simple and rapid preparation method and showed good antioxidant activities. The theoretical study using DFT calculations revealed the preferred mechanism and reaction sites for free radical scavenging. The calculated data were consistent with the experimental results.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Rachida Kerkour, Nadjib Chafai, Ouahiba Moumeni, Saleh Chafaa
Summary: This study investigates the inhibitory role of a novel alpha-aminophosphonate derivative on the major protease and RNA polymerase of SARS-CoV-2 using Density Functional Theory approach and in silico docking. The synthesized molecule is confirmed through experimental methods, and its reactivity is analyzed using quantum chemical parameters. In addition, the inhibitory function of the investigated derivative for the major protease and RNA polymerase is estimated using in silico docking. These findings may contribute to the development of novel SARS-CoV-2 therapies.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Lilia Adjissi, Nadjib Chafai, Khalissa Benbouguerra, Imene Kirouani, Abdelkader Hellal, Houdheifa Layaida, Meriem Elkolli, Chawki Bensouici, Salah Chafaa
Summary: Three new hydrazones, HZ-1, HZ-2, and HZ-3, were synthesized by reacting (4methylphenyl)hydrazine with three heterocyclic aldehydes in ethanol. Spectroscopic and physicochemical methods confirmed the structures of these compounds, and they exhibited excellent antioxidant and antibacterial activities. Theoretical calculations supported the experimental results, and predictions showed that these compounds have good oral bioavailability and inhibitory activity against SARS-CoV-2 main protease.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Engineering, Chemical
Ouahiba Moumeni, Mouna Mehri, Rachida Kerkour, Abir Boublia, Fouad Mihoub, Khallil Rebai, Azmat Ali Khan, Alessandro Erto, Ahmad S. Darwish, Tarek Lemaoui, Nadjib Chafai, Yacine Benguerba
Summary: This study evaluated the potential of two specific alpha-aminophosphonate molecules as anticorrosion agents for XC48 carbon steel under acidic conditions. The results showed high inhibition efficiency for both molecules, with AMP1 and AMP2 having inhibition efficiencies of 83.34% and 63.82% for EIS and 82.70% and 74.57% for PDP, respectively. The study also demonstrated the influence of temperature on inhibition efficiency and revealed the formation of chemisorption coating inhibiting acid attack.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2023)
Article
Chemistry, Physical
Imene Kirouani, Abdelkader Hellal, Abdelghani Madani, Houdheifa Layaida, Ines Haddadi, Anis Bouchama, Nadjib Chafai
Summary: A series of alpha-aminomethylphosphonates were synthesized successfully via the Kabachnik-Fields reaction using different conditions including reflux heating and microwave irradiation. The compounds were characterized by various analytical techniques such as elemental analysis, UV-vis, FT-IR, H-1-NMR, and P-31-NMR. Density Functional Theory (DFT) was employed to study their molecular properties. The synthesized compounds exhibited promising antibacterial activity.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Noudjoud Houas, Siham Kitouni, Nadjib Chafai, Samira Ghedjati, Meriem Djenane, Assia Tounsi
Summary: In this study, a new molecule called HBPA was synthesized and its molecular structure was determined using spectroscopic methods. The compound showed remarkable inhibition in antioxidant activities compared to the standard BHT. It also exhibited stable interaction with free radicals and a diffusion governed by a slow charge transfer. Molecular docking experiments indicated significant binding of HBPA with active sites of the SARS-CoV-2 main protease (M-pro).
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Nadjib Chafai, Hicham Salhi, Abdelmounaim Hadjira, Khalissa Benbouguerra, Lilia Adjissi, Hellal Abdelkader
Summary: 62 models have been proposed to predict corrosion inhibition efficiency using statistical analysis. Experimental data for the corrosion inhibition efficiencies of 100 inhibitors were used to determine the most adequate quantitative structure activity relationship (QSAR) models. The best model was found to be the cubical model for IEEIS and the linear model for IEp.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Siham Abdoune, Nabila Aliouane, Abdelkader Hellal, Mousa Al-Noaimi, Naima Sait, Nadjib Chafai, Linda Toukal, Nadia Ait Ahmed
Summary: This study examined the effects of two alpha-aminophosphonic acids on the surface of carbon steel using weight loss, potentiodynamic polarization spectroscopy, and electrochemical impedance spectroscopy. The results showed that these acids had good inhibitory effects on the corrosion of carbon steel at a certain concentration. The morphological changes of the inhibited and uninhibited surfaces were observed using atomic force microscopy and scanning electron microscopy, which were consistent with the experimental results. Density functional theory was used to calculate the quantum chemical parameters, and molecular dynamics simulations were performed to study the interfacial arrangement of the chemicals and Fe(110)/H2O. The theoretical findings strongly supported the experimental results.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Nanoscience & Nanotechnology
Hicham Salhi, Nadjib Chafai
Summary: In this study, statistical analysis methods such as cluster analysis were used to group effective thermal conductivity models of nanofluids. Four models were proposed to estimate the thermal conductivity of nanofluids, with volume fraction considered as the best predictor. Different suggested models were evaluated using nine statistical indicators and global performance indicators.
NANOSCIENCE AND TECHNOLOGY-AN INTERNATIONAL JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Nadjib Chafai, Khalissa Benbouguerra, Salah Chafaa, Abdelkader Hellal
Summary: The Algerian health Ministry has authorized the use of Hydroxychloroquine and Chloroquine in Algeria to treat COVID-19 patients, and their active sites and properties have been studied theoretically.
IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING-INTERNATIONAL ENGLISH EDITION
(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)