Article
Nanoscience & Nanotechnology
Licheng Liu, Yawei Miao, Mengde Zhai, Haoxin Wang, Xingdong Ding, Li Guo, Cheng Chen, Ming Cheng
Summary: This study explores the application of acridine derivatives in solar cells and identifies a suitable peripheral group for the acridine core. Through molecular engineering, an impressive power conversion efficiency is achieved.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Pavel O. Krasnov, Victoria N. Ivanova, Tamara Basova
Summary: Quantum chemical calculations showed that expanding the aromatic system of zinc phthalocyanine or introducing an oxypyrene substituent can increase the binding energy with carbon nanotubes, while also affecting the adsorption of NH3 molecules.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
V. N. Mantsevich, D. S. Smirnov
Summary: We propose a mechanism for current-induced spin polarization in semiconductor heterostructures based on the complex structure of the valence band. By coupling a quantum dot and quantum wire with heavy holes, an exponentially small bias can create 100% spin polarization in the quantum dot, in contrast to traditional mechanisms based on linear momentum spin-orbit coupling. This effect is related to the formation of chiral quasi bound states and the spin-dependent tunneling of holes.
NANOSCALE HORIZONS
(2022)
Article
Materials Science, Multidisciplinary
Zhiming Gong, Ru Wang, Yue Jiang, Xiangyu Kong, Yue Lin, Zhengjie Xu, Guofu Zhou, Jun-Ming Liu, Krzysztof Kempa, Jinwei Gao
Summary: New donor-acceptor-donor type carbazole-based small molecules were designed and synthesized in this study, showing improved efficiency and stability in perovskite solar cells through variations in the electron acceptor unit.
ORGANIC ELECTRONICS
(2021)
Article
Biochemical Research Methods
Vipin Kumar, Prabhakar Chetti
Summary: This study investigated the influence of internal acceptors and p-spacers on the optoelectronic properties of dye-sensitized solar cells (DSSCs). Density functional theory (DFT) was used to analyze the dye geometries, charge transport characteristics, and electronic excitations. The results showed that modifying the p-bridge and adding an internal acceptor can alter the photovoltaic properties and absorption energies.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Chemistry, Multidisciplinary
Weixu Liu, Chang He, Sijie Huang, Kunfeng Zhang, Wei Zhu, Liping Liu, Zijian Zhang, Enwei Zhu, Yu Chen, Chen Chen, Yongfa Zhu
Summary: Carrier transport plays a crucial role in enhancing photocatalytic efficiency, especially in organic photocatalysts with indefinite structures and low crystallinities. In this study, we develop a strategy to enhance carrier transport in IMZ-alkyl-PDI photocatalysts by controlling the p-p stacking distance. Among different alkyl groups, ethyl-linkage exhibits the shortest p-p stacking distance and leads to the fastest carrier transport. IMZ-ethyl-PDI shows remarkable enhancement in phenol degradation and oxygen evolution rate, as well as high-flux phenol removal in microchannel reactors. These findings provide valuable insights for molecular design of high-performance photocatalysts and elucidate important carrier transport mechanisms.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Biochemistry & Molecular Biology
Levi Gabrian, Gavril-Ionel Giurgi, Ioan Stroia, Elena Bogdan, Andreea Petronela Crisan, Niculina Daniela Hadade, Ion Grosu, Anamaria Terec
Summary: This article describes the synthesis of novel donor-acceptor systems and their photophysical properties. The results show that the energy levels can be modulated by altering the strength of the acceptor unit, and the emissive properties of the systems vary greatly with the nature of the terminal group.
Article
Chemistry, Physical
A. Ya Freidzon, A. A. Bagaturyants, Ya Burdakov, V. R. Nikitenko, V. A. Postnikov
Summary: A computational procedure for predicting charge hopping rate in organic semiconductor crystals is proposed and verified using a p-quaterphenyl molecular crystal. The study found that different arrangements of monomers in the crystal structure affect charge hopping parameters, resulting in different hole mobilities in different directions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Monika Warzecha, Alan R. Kennedy, Callum J. McHugh, Jesus Calvo-Castro
Summary: We present the crystal structure of an O-substituted diketopyrrolopyrrole compound and investigate its potential as a charge transfer mediator in optoelectronic devices.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Materials Science, Multidisciplinary
Wenxiu Du, Huiru Li, Chaojun Sun, Rongtian Liu, Hua Sun, Xiao-Chun Hang, Zhengyi Sun
Summary: A new small molecule HTM material, FIMPA-C11, is designed and synthesized to improve the performance and stability of perovskite solar cells. The corresponding inverted planar PSCs achieve high efficiency and lower processing temperature, with a good effect on the crystallization of perovskite absorbing layer.
ORGANIC ELECTRONICS
(2023)
Article
Materials Science, Multidisciplinary
Tianyang Dong, Jie Li, Chong Wang, Lingmin Yu, Yinglin Song, Chunru Wang, Li Jiang, Chunli Bai
Summary: The third-order nonlinear optical properties of two noncovalently fused-ring A-pi-D-pi-A electron acceptor molecules, NOC6F-1 and NOC6F-2, were investigated using the Z-scan technique in film and solution forms. NOC6F-2 demonstrated significantly better reverse saturation absorption properties compared to NOC6F-1, both in poly(methyl methacrylate) films and polar solvents. Density functional theory calculations revealed that the large dihedral angle in NOC6F-2 contributes to its larger dipole moment and second hyperpolarizability, which affects its nonlinear optical behavior. Additionally, the dipole moment was found to be an important factor in enhancing the nonlinear optical properties of organic molecules. This study provides valuable guidance for the future design of high-performance organic nonlinear optical materials.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Engineering, Environmental
Jingmin Shi, Meng Tai, Jingyang Hou, Yu Qiao, Chunbo Liu, Tianyu Zhou, Liang Wang, Bo Hu
Summary: An ultrathin CN nanosheet with intramolecular D-A structure was successfully fabricated to improve the weak visible-light harvest, limited active-site exposure and sluggish charge separation/migration in CN photocatalyst. The optimized 2,5-thiophenedicarboxylic acid doped CN sample (0.02-TACN) exhibited enhanced absorption edge, specific surface area and charge behaviors compared to single CN. The improved properties of 0.02-TACN contributed to its boosted activity in photodegradation and TOC removal.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Multidisciplinary Sciences
Yusuke Morita, Kosuke Yoshioka, Makoto Kuwata-Gonokami
Summary: A new type of Bose-Einstein condensate was observed in a trapped gas of 1s paraexcitons in bulk Cu2O below 400 mK, with a small condensate fraction of 0.016 and spatial profile described by mean-field theory. The condensate was undetectable by conventional luminescence spectroscopy, showing potential for understanding quantum statistical mechanics of non-equilibrium open systems.
NATURE COMMUNICATIONS
(2022)
Article
Energy & Fuels
Adva Shpatz Dayan, Lioz Etgar
Summary: This study focuses on the selective contacts in perovskite solar cells and reveals that eliminating the hole transport layer is critical for solar cell performance. The research provides insights into the functionality of methylammonium lead iodide as an electron conductor and hole conductor in solar cells.
Article
Chemistry, Multidisciplinary
Werner M. Schosser, Chunwei Hsu, Patrick Zwick, Katawoura Beltako, Diana Dulic, Marcel Mayor, Herre S. J. van der Zant, Fabian Pauly
Summary: The study investigates quantum interference phenomena in molecular electronics at ambient conditions by connecting two porphyrins and mechanically controlling electric transport. The combination of experimental and theoretical methods reveals variations in electrical conductivity during molecular stretching and confirms the mechanosensitive response of molecular junctions. The study also observes uncommon frequency responses in periodic electrode modulation experiments, further confirming predicted transmission dips caused by rearrangement of molecular orbitals.
Article
Biochemistry & Molecular Biology
Amina Goudzal, Abdellah El Aissouq, Hicham El Hamdani, El Ghalia Hadaji, Abdelkrim Ouammou, Mohammed Bouachrine
Summary: In this study, a 3D-QSAR analysis was performed on a series of 2, 4, 5-trisubstituted imidazole derivatives to design potent kinase II alpha subunit (CK2) inhibitors. The COMFA and COMSIA models showed excellent performance with high Q(2) and R-2 values. The validity of the models was confirmed through various validation tests. The study's findings provide useful theoretical references for future experimental studies.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Multidisciplinary
Reda El-Mernissi, Khalil El Khatabi, Ayoub Khaldan, Larbi ElMchichi, Md Shahinozzaman, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrine
Summary: Tubulin is essential for cellular processes and has been identified as a potential therapeutic target for cancer. This study used 3D-QSAR analysis to understand the pharmacological characteristics of a series of 2-oxoquinoline arylaminothiazole derivatives as tubulin inhibitors. The analysis identified crucial interactions for improving inhibitory activity and four novel inhibitors were designed based on the validated 3D-QSAR models. Docking and molecular dynamics simulation confirmed the activity and stability of the designed compounds.
JOURNAL OF THE MEXICAN CHEMICAL SOCIETY
(2022)
Article
Engineering, Electrical & Electronic
R. Kacimi, J. Iqbal, L. Louazri, A. Alioui, M. Hamidi, L. Bejjit, M. N. Bennani, M. Bouachrine
Summary: Four novel donor-pi-acceptor (D-pi-A) type dyes based on phenylnaphthalen-1-amine as the donor and cyanoacrylic acid as the acceptor unit were theoretically assessed. The optoelectronic and photovoltaic parameters of these dyes were investigated, showing excellent sensitization properties with narrow bandgap, efficient photo-induced electron transfer, low exciton binding energy, and redshift.
OPTICAL AND QUANTUM ELECTRONICS
(2022)
Article
Pharmacology & Pharmacy
Khalil El Khatabi, Ilham Aanouz, Marwa Alaqarbeh, Mohammed Aziz Ajana, Tahar Lakhifi, Mohammed Bouachrine
Summary: This study identified the potential of molecule N degrees 6 from levamisole derivatives as a novel inhibitor to stop the spread of SARS-CoV-2, based on molecular docking and MD simulation results.
Article
Biochemistry & Molecular Biology
Abdellah El Aissouq, Oussama Chedadi, Mohammed Bouachrine, Abdelkrim Ouammou, Fouad Khalil
Summary: In this study, various computational methods were utilized to analyze a novel series of MAO-B inhibitors, including docking-based alignment, 3D-QSAR, ADMET prediction, molecular dynamics simulation, and MM_GBSA binding free energy. The 3D-QSAR models revealed the importance of steric, electrostatic, and H-bond acceptor fields on the inhibitory activity of MAO-B. Based on the 3D-QSAR model, new MAO-B inhibitors were predicted and their pharmacokinetic characteristics were evaluated using in silico ADMET prediction. The MD simulations demonstrated the stability and compactness of unsaturated ketone derivatives, and the binding free energy analysis indicated a more stable compound (T1) compared to the highest active compound in the dataset.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Esslali Soukaina, Nabil Al-Zaqri, Ismail Warad, Hamza Ichou, Koubi Yassine, Farhate Guenoun, Mohammed Bouachrine
Summary: Currently, the development of new anticancer drugs is an urgent unmet need due to the inability to permanently cure most cancers. Computational chemistry can be used to address this problem by playing a sensitive role in rational drug development and design. In this study, various in silico approaches were performed to investigate a database of 28 salicylamide compounds with dipeptide moieties as inhibitors of antiproliferative activity. The established CoMSIA/SH model demonstrated high reliability and validity, providing important information for improving the inhibitory activity and proposing new antiproliferative inhibitors.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Youness Moukhliss, Yassine Koubi, Marwa Alaqarbeh, Hafiz Muzzammel Rehman, Hamid Maghat, Abdelouahid Sbai, Mohammed Bouachrine, Tahar Lakhlifi
Summary: This study applied the 3D-QSAR method to analyze a set of isoxazole-based compounds and proposed five new drug candidates (Pr1-Pr5). The interactions between the drug candidates and the antioxidant receptor 1HD2 were studied using molecular docking. ADME analysis showed that these drug candidates are orally bioavailable with high gastrointestinal absorption and good permeability. Molecular dynamics simulation confirmed the stability of the complexes formed between the drug candidates and 1HD2. A synthesis pathway for the drug candidates was proposed using the retrosynthesis approach. This study provides valuable information on the antioxidant activity of isoxazole-based compounds.
Article
Biochemistry & Molecular Biology
Narimene Chahbaoui, Saida Khamouli, Marwa Alaqarbeh, Salah Belaidi, Leena Sinha, Samir Chtita, Mohammed Bouachrine
Summary: This study explores the potential of curcumin derivatives as pancreatic cancer therapy targets using computational approaches, and demonstrates the feasibility and effectiveness of this treatment method through modeling and experiments.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Multidisciplinary
H. Hajji, A. Sbai, H. Maghat, M. Bouachrine, T. Lakhlifi, K. Tabti
Summary: In this study, computational approaches were used to investigate the application of thiazole derivatives as biofilm inhibitors. The constructed CoMFA and CoMSIA models showed strong predictive ability, with significant Q(2), R-2, R-pred(2), and ESS values. External validation confirmed the effectiveness of the CoMSIA model in explaining the inhibitory activity against biofilms. Molecular docking and ADMET studies provided insights into the interaction mode and pharmacokinetics of the compounds. Molecular dynamics simulations and DFT analysis further enhanced the understanding of the binding stability and energy profiles of selected compounds. These findings have the potential to contribute to the discovery of new and more effective thiazole-based antibiofilm inhibitors.
PHYSICAL CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
A. Toughzaoui, Ou Chedadi, A. El Aissouq, Y. El Ouardi, M. Bouachrine, A. Ouammou
Summary: In this study, 3D-QSAR, molecular docking, and molecular dynamics (MD) simulation were used to investigate the structure-activity relationship of novel TRPV1 antagonists. The results showed a good correlation and explained the key factors affecting the biological activity. The pharmacokinetic properties of predicted compounds were analyzed using drug-likeness and ADMET prediction. MD simulation of the best-docked compounds confirmed their conformational features and stability.
PHYSICAL CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Applied
Reda El-Mernissi, Khalil El Khatabi, Ayoub Khaldan, Soukaina Bouamrane, Larbi El Mchichi, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrine
Summary: In this study, a series of quinoline derivatives were designed as therapeutic drugs for hepatocellular carcinoma, and a trustworthy model was obtained using the 3D-QSAR method. The results of the study showed that the hydrophobic field contributed the most to the drug activity, and three quinoline derivatives were proposed as potent inhibitors. Molecular docking and ADME evaluation demonstrated good stability and pharmacokinetic characteristics of these compounds.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2023)
Article
Chemistry, Applied
Marzouk Raftani, Tayeb Abram, Ahmed Azaid, Rchid Kacimi, Mohammed Naciri Bennani, Mohammed Bouachrine
Summary: In this paper, a theoretical study on four organic dyes with the structure D-pi-A based on triphenylamine was conducted. The properties of these dyes were calculated and discussed, including their ground state geometric and electronic properties, as well as optical properties. The results indicate that these dyes can be considered as favorable candidates for efficient DSSC sensitizers.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2023)
Article
Chemistry, Applied
Omayma Bouzekri, Sabah Elgamouz, Khalil El Khatabi, Ali Amechrouq, Mohammed Aziz Ajana, Mohammed Bouachrine, Tahar Lakhlifi, Mostafa El Idrissi, M'barek Choukrad
Summary: This study investigates the chemical composition of essential oils extracted from the seeds of six wild Moroccan Apiaceae species and evaluates their potential as Acetylcholinesterase inhibitors. The results suggest that the essential oil of C. cyminum may serve as a novel alternative source of acetylcholinesterase inhibitor.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Ayoub Khaldan, Soukaina Bouamrane, Reda El-mernissi, Marwa Alaqarbeh, Halima Hajji, Nada Alsakhen, Hamid Maghat, Mohammed Aziz Ajana, Abdelouahid Sbai, Mohammed Bouachrine, Tahar Lakhlifi
Summary: This study examined twenty quinoline-based thiadiazole compounds and identified two potential antileishmanial agents, Y1 and Y2. Molecular docking and molecular dynamics simulations confirmed the interaction modes and stability between these compounds and the receptor. These findings provide a basis for further research and development of highly inhibitory antileishmanial drugs.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Ayoub Khaldan, Soukaina Bouamrane, Reda El-mernissi, Hamid Maghat, Mohammed Aziz Ajana, Abdelouahid Sbai, Mohammed Bouachrine, Tahar Lakhlifi
Summary: This study investigated the relationship between the structure of oxindole based oxadiazole molecules and the activity of alpha-glucosidase through 3D-QSAR and molecular docking methods. Two new compounds with significant inhibitory activity were proposed.
MOROCCAN JOURNAL OF CHEMISTRY
(2022)
