Article
Chemistry, Physical
Ola A. El-Gammal, Farid Sh Mohamed, Ghada N. Rezk, Ashraf A. El-Bindary
Summary: Metal complexes of Co(II), Ni(II) and Cu(II) with a new Schiff base have been synthesized and characterized. The study suggests potential therapeutic applications against cancer and COVID-19. Additionally, antioxidant and antibacterial activities of these complexes have been evaluated.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Muhammad Mansha, Muhammad Taha, El Hassane Anouar, Nisar Ullah
Summary: An enhanced acetylcholinesterase (AChE) activity is a hallmark in early stages of Alzheimer's disease, leading to decreased acetylcholine (ACh) levels and cholinergic dysfunction. New fluoroquinolone derivatives were synthesized and evaluated for AChE and BChE inhibitory activities, with the compound 7g showing the highest activity. Compounds with electronegative functions at the ortho position of the phenyl group exhibited higher activities, with molecular docking studies revealing conventional H-bonding interactions with active residues.
ARABIAN JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Physical
J. N. Cheerlin Mishma, V. Bena Jothy, Ahmad Irfan, B. Narayana, Suresh N. Kodlady, S. Muthu
Summary: Density functional theory (DFT) is an economically viable method for studying molecular structure, with various applications in biology and non-linear optical (NLO) behavior. The synthesized compound DNP2PAH has been extensively studied using DFT, with computational evaluation and experimental analysis of its properties in different solvents. The compound exhibits exceptional NLO properties, and its biological properties have also been investigated, showing promising potential as an anti-tuberculosis and anti-mycobacterium drug. Overall, the results provide valuable insights into the molecular structure and behavior of DNP2PAH.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Abdalla M. Khedr, Ayman A. Gouda, Hoda A. El Ghamry
Summary: In this study, novel chelates of a sulfamerazine-resorcinol azo-dye ligand with various metal ions were synthesized and investigated. The complexes showed promising antimicrobial and antitumor activities, with the Ni(II) complex exhibiting the highest anticancer activity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
C. T. Gracelin Retnam, S. Viola Rose, B. Sindhu Kumari
Summary: Bivalent metal chelates of manganese, cobalt, nickel, copper, and zinc were synthesized from 3-acetylcoumarin derivative. The compounds were characterized using various techniques and showed moderate activity in DNA cleavage, antifungal, antibacterial, antioxidant, and anticancer studies.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Mahboube Eslami Moghadam, Morteza Rezaeisadat, Hassan Mansouri-Torshizi, Soudeh Hosseinzadeh, Hesam Daneshyar
Summary: A new platinum complex, [Pt(phen)(tertamyl.dtc)]NO3, was synthesized and characterized by various spectroscopic methods. The complex was found to bind to DNA through groove binding, with hydrophobic forces as the main driving force. The results and simulations showed that the complex formed a stable DNA complex.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Inorganic & Nuclear
Shiva Krishna Loke, Eswar Pagadala, Venkatesan Srinivasadesikan, Rex Jeya Rajkumar Samdavid Thanapaul, T. Pooventhiran, Renjith Thomas, G. Naganjaneyulu, Ravi K. Kottalanka
Summary: Two new self-adjustable acyclic diiminodipyrromethane Schiff's bases and their zinc complexes were investigated for their potential biological activity through experimental and computational studies. Molecular docking analysis demonstrated significant hydrogen bonding interactions and various non-covalent interactions, making the zinc complexes unique and promising anticancer agents with potential for interacting with cancer proteins.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
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
Biochemistry & Molecular Biology
Chaoping Tamanna, Chaoping Fu, Meshil Qadir, Muhammad Ishaq Ali Shah, Amneh Shtaiwi, Rasool Khan, Shafi Ullah Khan, Thet Thet Htar, Amir Zada, Muhammad Arif Lodhi, Muhammad Ateeq, Arif Ali, Mohammad Naeem, Mohammad Ibrahim, Sher Wali Khan
Summary: In this study, a series of 3,5-disubstituted-tetrahydro-2H-thiadiazine-2-thiones were synthesized and their structures were confirmed. These compounds exhibited potential leishmanicidal activities, even better than standard drugs such as amphotericin B and pentamidine. Molecular docking and dynamic simulation studies supported the binding interaction and stability of the most active compound within the active site of Leishmania major. These compounds have the potential to be developed as drug candidates in the future.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Muhammad Yasir, Jinyoung Park, Yuno Lee, Eun-Taek Han, Won Sun Park, Jin-Hee Han, Yong-Soo Kwon, Hee-Jae Lee, Wanjoo Chun
Summary: In this study, novel and potent inhibitors against GABA-AT were identified using computer-aided drug design (CADD) tools. These compounds were further validated through biological activity assays.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Yingqi Qiu, Yuanmeng Wang, Jiahao Lu, Qinghua Zhu, Li Jia, Fuhou Lei, Liqun Shen, Lihe Jiang, Aiqun Wu
Summary: This study involved the chemical modification of curcumin to obtain tetrahydrocurcumin and demonstrated its enhanced physiological and antioxidant activities compared to curcumin. The computational pharmacology techniques provided a theoretical basis for the development and modification of high-efficiency, low-toxicity drugs that interact with various targets of curcumin in the future.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Ibrahim Waziri, Tunde L. Yusuf, Hauwa A. Zarma, Samson O. Oselusi, Louis-Charl C. Coetzee, Adedapo S. Adeyinka
Summary: Novel palladium (II) complexes Pd(L1)2 and Pd(L2)2 derived from ON donor bidentate ligands were synthesized and their structures were confirmed using multiple analytical techniques. The complexes exhibited anticancer activity against breast cancer and colon cancer cell lines, with Pd(L1)2 showing higher activity and selectivity compared to Pd(L2)2. The complexes also showed antioxidant activity and good non-covalent interactions. Molecular docking studies predicted the protein-ligand interactions.
INORGANICA CHIMICA ACTA
(2023)
Article
Chemistry, Inorganic & Nuclear
Hossein Farhangian, Ali Nemati Kharat
Summary: In this study, two new water-soluble amino acid-Pt complexes were synthesized and their binding mechanisms with DNA were investigated through theoretical and experimental methods. The results revealed that groove binding and intercalation are the binding mechanisms of these complexes with DNA. Cytotoxicity studies demonstrated that both complexes exhibited higher anticancer activity than cisplatin, with complex 2 being more active based on all theoretical and experimental evidence.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Nanoscience & Nanotechnology
Huixin Fan, Chensheng Lin, Fei Liang, Haotian Tian, Shijun Huang, Yuqiao Zhou, Shixian Ke, Bingxuan Li, Ning Ye, Min Luo
Summary: Studies on new functional structural units with both large hyperpolarizability and high anisotropy are important for finding high-performance nonlinear optical materials. The work utilizes molecular engineering to construct target units and successfully synthesizes two new NLO-active compounds.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
S. K. Alghamdi, F. Abbas, R. K. Hussein, A. G. Alhamzani, N. T. El-Shamy
Summary: In this study, the spectral and electronic properties of a molecule were explored using density functional theory, and its antifungal activity was evaluated using molecular docking. The results showed that the molecule had considerable chemical activity and favorable drug-like properties. The molecular docking study confirmed its strong inhibitory potential against the target enzyme for antifungal medications. These findings are important for the development of new antifungal drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)