Article
Chemistry, Physical
Khawla Boudebbous, Houssem Boulebd, Chamseddine Derabli, Lamia Bendjeddou, Chawki Bensouici, Dominique Harakat, Hocine Merazig, Abdelmadjid Debache
Summary: Various substituted naphtho-1,3-oxazin-3(2H)-one derivatives were synthesized via a one-pot condensation reaction, characterized by physical and spectroscopic techniques, and evaluated for their cholinesterase and alpha-glucosidase inhibitory activities. Some of the synthesized compounds showed high activity with IC50 values lower than standard drugs. In Silico studies were also conducted to gain insights into the molecular structure and properties of the compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Yuren Li, Lihe Yan, Jinhai Si, Zezhou Liang, Wenbo Huang, Heping Ma, Xun Hou
Summary: This study investigates the nonlinear optical limiting (OL) property of tin phthalocyanine porous organic frameworks (Sn-Pc-POFs) dispersion in the nanosecond regime. The results show that the material has excellent dispersibility, stability, and a low OL threshold. To explain the nonlinear optical response mechanism, the energy level structure of Sn-Pc-POFs was simulated and the photoinduced carrier dynamics were studied. The study reveals that the material's excellent OL property is attributed to its large absorption cross section and long excited state lifetime.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Said Tighadouini, Othmane Roby, Salma Mortada, Zouhair Lakbaibi, Smaail Radi, Anas Al-Ali, My El Abbes Faouzi, Marilena Ferbinteanu, Yann Garcia, Nabil Al-Zaqri, Abdelkader Zarrouk, Ismail Warad
Summary: The structure and properties of the newly synthesized (Z)-pyrazol beta-keto-enol molecule were investigated using experimental and theoretical methods, revealing several hydrogen bond interactions and confirming its inhibitory activity on alpha-glucosidase.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Applied
Corentin Maret, Sarah Chebourou, Antoinette De Nicola, Thomas V. Papineau, Morgane Vacher, Denis Jacquemin, Gilles Ulrich
Summary: This study reports the synthesis and characterization of known and novel analogues of 8-carboline, aiming to induce changes in their optical properties. The synthesis strategy involves post-synthetic functionalization and total synthesis, utilizing the Pictet-Spengler reaction and different techniques for aromatization. The experimental results show unexpected shifts in UV-visible and fluorescence spectra by changing only a few substituents, and protonation of the compounds leads to profound changes in spectroscopic properties.
Article
Spectroscopy
Suvam Kumar Panda, Ram Prasad Sahu, Chandan Goswami, Akhilesh Kumar Singh
Summary: A quinoline-based small molecule probe DEQ was developed for the detection of Cd2+ in near-aqueous media. DEQ showed strong emission in the presence of Cd2+ due to the photoinduced electron transfer and chelation-enhanced fluorescence mechanisms. The probe exhibited a reversible fluorescence response to Cd2+ and EDTA addition. With a detection limit as low as 89 nM, DEQ has the potential to be used as a probe for Cd2+ in real-life applications.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Khalid Karrouchi, Saad Fettach, El Hassane Anouar, Burak Tuzun, Smaail Radi, Abdulrahman I. Alharthi, Hazem A. Ghabbour, Yahia N. Mabkhot, My El Abbes Faouzi, M'hammed Ansar, Yann Garcia
Summary: A novel crystal with confirmed molecular configuration was synthesized and characterized, showing promising in vitro anti-diabetic potential against alpha-glucosidase and alpha-amylase enzymes. Molecular docking studies indicated it as a more potent alpha-glucosidase inhibitor compared to Acarbose.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Roaa T. Mogharbel, Ahmed F. Al-Hossainy, Ensaf A. Qasim, Asmaa Y. Wahman, Nasser Farhan, Samia M. Ibrahim
Summary: The goal of this study is to explore the elimination of poisonous acriflavine hydrochloride (ACF) using antibacterial thiobarbituric acid (TBA) as an adsorbent. The effects of variables such as [dye], adsorbent quantity, time, and temperature on the adsorption process were investigated. The nanoblend (ACF + TBA)NB thin film was studied using various methods including FT-IR, kinetic, isotherms of liquid-phase adsorption and SEM.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Zhu Wu, Juan Carlos Roldao, Florian Rauch, Alexandra Friedrich, Matthias Ferger, Frank Wuerthner, Johannes Gierschner, Todd B. Marder
Summary: Boric acid has been used as a transparent glass matrix for optical materials for many years. Recent research found that it can exhibit phosphorescence under certain conditions, but only when there are trace impurities present.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Biochemistry & Molecular Biology
Daniel Pecorari, Andrea Mazzanti, Michele Mancinelli
Summary: In this study, a lactone-atorvastatin prodrug with atropisomeric features was successfully synthesized. Conformational and experimental studies were conducted to assess the stability of the chiral axis, and docking calculations were used to evaluate the continuous inhibition of a library of atorvastatins. The best candidate was fully synthesized, yielding a thermally stable atropisomeric lactone-atorvastatin. Chiroptical ECD spectroscopy coupled with TD-DFT calculations were used to determine the absolute configuration of the chiral axis of the atropisomers.
Article
Chemistry, Physical
Rahul Kadu, Komal Kolte, Chirag Savani, Sanjio S. Zade, Anvarhusein A. Isab, Atresh Kumar Singh, Vinay K. Singh
Summary: The potassium salt of N,N-Bis(2-dithiocarbonatoethyl)-4-methylbenzenesulfon amide (K2xan) was successfully synthesized and characterized. A plausible mechanism for the formation of compound 2 was established based on experimental evidence. The coordination geometry around the NiII center in compound 1 was found to change from a distorted square planar to an octahedral complex depending on the solvent.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Eman Al-Masri, Mahmoud Al-Refai, Harbi T. Al-Masri, Basem F. Ali, Saad Makhseed, Lubna Salah, Basma Ghazal, Armin Geyer, Sergei I. Ivlev, Mohammad Abu-Sini
Summary: A series of new 4-aryl-6-(2,5-dichlorothiophen-3-yl)-2-methylpyridine-3-carbonitrile derivatives were synthesized and characterized. The compounds exhibited distinct fluorescent properties in solution, and their geometries were in agreement with theoretical calculations.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Nesimi Uludag, Goncagul Serdaroglu
Summary: A novel method for the direct synthesis of 2-(cyanomethyl)indoles was reported, utilizing tetrafluoro-1,4-benzoquinone as the catalyst, enabling one-step synthesis without protecting the indole N-H. This approach not only increased the yield of the products but also explored the antioxidant activity of the intermediates and final products.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Goncagul Serdaro Glu, Nesimi Uludag, Paramasivam Sugumar, Parthasarathi Rajkumar
Summary: The study investigated the spectroscopic characteristics, antioxidant activity, and molecular docking of tubifolidine, a type of Strychnos indole alkaloid. The results showed that tubifolidine exhibited strong antioxidant activity and possibly interacted with the topoisomerase receptor. Additionally, calculations on the molecular structure and spectroscopic properties revealed low stability of tubifolidine and a dominant electro-donating power over electroaccepting capability.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Biochemistry & Molecular Biology
Milena Pienkos, Beata Zadykowicz
Summary: The rapid increase in disease prevalence in the world necessitates the search for new or improved diagnostic methods, such as chemiluminescent labeling in immunodiagnostics. The goal of this study is to find new chemiluminogens that are more efficient than current ones, using density functional theory and time-dependent DFT methods to analyze their thermodynamic and kinetic properties.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Crystallography
Abdulrahman A. Alsimaree, Nawaf. I. Alsenani, Omar Mutlaq Alatawi, Abeer A. AlObaid, Julian Gary Knight, Mouslim Messali, Abdelkader Zarrouk, Ismail Warad
Summary: The synthesis of a novel tetrahedral BODIPY complex was successfully achieved and extensively characterized through various techniques. The study included XRD and HSA interactions, DFT computations, as well as NMR and IR spectroscopy to support the structure and properties of the complex. Additionally, quantum parameters such as MAC, NPA, GRD, and MEP were calculated, and DOS, molecular orbital, and TD-DFT analyses were combined to explain the experimental UV-vis spectra and electron transfer behavior.
Article
Horticulture
Fatih Sonmez, Zuhal Sahin
Summary: This study investigated the antioxidant properties and polyphenol oxidase inhibitory activity of quince extracts. Quince leaf and peel extracts showed higher antioxidant activity, and all extracts inhibited polyphenol oxidase and affected enzymatic browning in apple.
Article
Chemistry, Applied
Isil Gazioglu, Ozge Sultan Zengin, Aysenur Gunaydin Akyildiz, Belma Zengin Kurt
Summary: In this study, the biotransformation of carvone and camphor by Aspergillus flavus was investigated and the resulting products were analyzed. It was observed that the biotransformation products exhibited cytotoxicity against breast cancer cells and significant inhibition against aflatoxin B1.
NATURAL PRODUCT RESEARCH
(2023)
Article
Biochemistry & Molecular Biology
Fouad El Kalai, Emine Berrin cinar, Yusuf Sert, Mustafa Alhaji Isa, Chin-Hung Lai, Fatimah Buba, Necmi Dege, Noureddine Benchat, Khalid Karrouchi
Summary: A novel crystal (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one (E-BSP) was synthesized and its molecular structure was confirmed through various analyses. The vibrational modes and energies of frontier molecular orbitals (HOMO-LUMO) were determined using DFT methods. The compound exhibited binding to six different cancer pathway proteins, indicating its potential as an inhibitor for cancer treatment. Experimental validation and clinical trials are necessary for further development.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Applied
Ozgen Ozge, Davut Avci, Fatih Sonmez, Oemer Tamer, Necmi Dege, Adil Basoglu, Yusuf Atalay, Belma Zengin Kurt
Summary: Diabetes is a rapidly growing global health crisis, and one therapeutic approach involves inhibiting carbohydrate hydrolyzing enzymes like α-glucosidase. New Schiff base complexes have been synthesized to investigate their potential as α-glucosidase inhibitors.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Thamer Bouallegui, Necmi Dege, Brahim Ayed
Summary: A new organic-inorganic hybrid compound based on a rare beta-isomer of Anderson polyoxomolybdates cluster with mixed cations has been synthesized. The material was characterized by various techniques and the intermolecular interactions were investigated using Hirshfeld surface analysis.
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Inorganic & Nuclear
Zouaoui Setifi, Nestor Cubillan, Christopher Glidewell, Diego M. Gil, Elham Torabi, Miguel Morales-Toyo, Necmi Dege, Fatima Setifi, Masoud Mirzaei
Summary: A novel Fe(III) complex [Fe(tpa)(N3)3] has been synthesized and characterized. Crystal structure analysis revealed tridentate coordination of tpa ligand and low-spin configuration of the metal center. The complex forms a three-dimensional array through hydrogen bonding and azido-pi interactions.
Article
Chemistry, Applied
Omer Tamer, Necmi Dege, Davut Avci, Yusuf Atalay
Summary: Novel Zn(II) and Ni(II) complexes were synthesized and characterized. XRD, FTIR, and UV-Vis techniques confirmed the coordination of 4-methoxypyridine-2-carboxylic acid (4meOHPic) ligand to the metal ions. DFT calculations revealed the singlet spin state of the Zn(II) complex and the triplet spin state of the Ni(II) complex. The UV-Vis spectra and NBO analysis indicated charge transfer interactions in both complexes. The Ni(II) complex showed potential as a third-order nonlinear optical material.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Al-Ameen Bariz OmarAli, Randa Khalid Ahmed, Ahmed Jasim M. Al-Karawi, Sarmad Marah, Sevgi Kansiz, Yusuf Sert, Marwah Issa Jaafar, Necmi Dege, Emine Berrin Poyraz, Ahmed M. A. Ahmed, Tevfik Ozen, Mohamed Loukil, Rasha Saad Jwad
Summary: Two different mononuclear cadmium(II) complexes, [CdII(L)2Cl2] (1) and [CdII(L)2(NO3)2] (2), with different coordination modes and geometrical shapes were obtained by reacting cadmium(II) chloride hydrate or cadmium(II) nitrate tetrahydrate with 4-fluorobisaroylhydazone ligand (L) in an organic solvent under ambient conditions. Compound 1 is a neutral six-coordinate complex with octahedral geometry, while compound 2 is a neutral eight-coordinate complex with distorted dodecahedral geometry. The synthesized compounds showed high affinity for binding to both urease and α-glucosidase enzymes and demonstrated potential as inhibitors for some bacterial strains and enzymes.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Fatima Zohra Boudjenane, Fayssal Triki-Baara, Nourdine Boukabcha, Nour El Houda Belkafouf, Necmi Dege, Merzouk Saidj, Nawel Khelloul, Ayada Djafri, Abdelkader Chouaih
Summary: This study focuses on the synthesis and characterization of (Z)-2N-(tert-butylimino)-3N'-(4-methoxyphenyl) thiazolidin-4-one (TMTh) using X-ray diffraction and spectroscopic techniques. The compound's structure was confirmed by NMR and FT-IR spectroscopy. The crystal structure, weak interactions, and vibration frequencies were studied using X-ray diffraction and Hirshfeld surface analysis. The compound's optical and chemical reactivity properties were analyzed using UV-vis spectra, electronic circular dichroism, and frontier molecular orbitals. The compound's biological activity and physicochemical properties were also investigated using molecular docking and ADMET studies.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Suman Adhikari, Afzal Hussain Sheikh, Sevgi Kansiz, Necmi Dege, Nabajyoti Baildya, Ghodrat Mahmoudi, Nurul Alam Choudhury, Raymond J. Butcher, Werner Kaminsky, Savannah Talledo, Eric M. Lopato, Stefan Bernhard, Julia Klak
Summary: Two supramolecular Co(II)-based coordination compounds were synthesized and characterized. Compound 1 consists of two ([tris (2-aminoethyl) amine Co] 1,1-dicyano-2,2-ethylenedithiolate)+ per thiosulphate ion linked through hydrogen bonds. Compound 2 is stabilized by intramolecular O -H center dot center dot center dot O hydrogen bonds, building ribbons that propagate along the crystals. Both compounds exhibit interesting magnetic and catalytic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Rafik Saddik, Silvia A. Brandan, Salma Mortada, Cemile Baydere, Othmane Roby, Necmi Dege, Said Tighadouini, Mohamed Tahiri, My Abbes Faouzi, Khalid Karrouchi
Summary: A novel benzodiazepine-2-one derivative (4) was synthesized by N-allylation of cyclopenta[e][1,5]benzodiazepine-2-one and its structure was confirmed by various methods. The compound showed increased reactivity in ethanol due to the presence of a seven-membered diazepine ring. It exhibited potent antihyperglycemic activity against alpha-glucosidase and alpha-amylase enzymes, surpassing the efficacy of the reference drug Acarbose. In silico molecular docking studies further supported the experimental findings.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Muhammad Asam Raza, Muhammad Waseem Mumtaz, Seyhan Ozturk, Muhammad Latif, Adnan Ashraf, Necmi Dege, Onur Erman Dogan, Erbil Agar, Shafiq Ur Rehman, Awal Noor
Summary: The present study aimed to assess the in vitro and in silico potential of two Schiff bases synthesized using a reported method. The structures of the compounds were determined using spectroscopic techniques and single-crystal XRD. Molecular docking studies and in vitro assessment suggested that these compounds could act as enzyme inhibitors against acetylcholine esterase (AChE) and butyrylcholine esterase (BChE).
Article
Chemistry, Physical
Natarajan Arumugam, Saied M. Soliman, Vijayan Viswanathan, Abdulrahman I. Almansour, Raju Suresh Kumar, Sakkarapalayam M. Mahalingam, Bellie Sundaram Krishnamoorthy, Necmi Dege, Ponmurugan Karuppiah, Karthikeyan Perumal
Summary: A novel class of dispiropyrrolidine embedded with indenoquinoxaline and chromanone hybrid heterocycle was successfully synthesized via an eco-friendly ionic liquid assisted multicomponent 1,3-dipolar cycloaddition cascade protocol. The crystal structure, as determined by single crystal XRD analysis, confirmed the stereochemistry of the spirocompound. The synthesized compound exhibited potential antimicrobial activity against eight tested pathogens.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Spectroscopy
Davut Avci, Hatice Esra Comert, Fatih Sonmez, Necmi Dege, Omer Tamer, Yusuf Atalay
Summary: In this study, the structure-property relationships of a Cu(II) complex were evaluated using various experimental and computational methods. The results indicate that the Cu(II) complex has potential applications as a nonlinear optical material.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)