Article
Chemistry, Physical
Nesimi Uludag, Goncagul Serdaroglu, Paramasivam Sugumar, Parthasarathi Rajkumar, Naki Colak, Erol Ercag
Summary: Efficient pathway synthesis of 6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate derivatives was achieved. The structures of the synthesized compounds were confirmed using spectroscopic methods. Antioxidant assays revealed that compound 2 exhibited the highest antioxidant capacity, followed by compound 1 and compound 3. Docking studies demonstrated that compound 1 had the strongest inhibitory activity against Escherichia coli thymidylate synthase. TD-DFT calculations and NBO analysis further supported the conclusions drawn from the antioxidant assays and docking studies.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Milena Mlakic, Ilijana Odak, Ivan Faraho, Martina Bosnar, Mihailo Banjanac, Zlata Lasic, Zeljko Marinic, Danijela Baric, Irena Skoric
Summary: This research focuses on the synthesis, photochemistry, and computational study of new cis- and trans-isomers of amino-thienostilbenes. The goal is to evaluate their production efficiency, acid resistance, electronic structure, photoreactivity, photophysical characteristics, and potential biological activity. The results show that the synthesized trans-aminostilbenes have similar absorbance wavelengths compared to organic dyes, while their functionalized cis-isomers and photocyclization products are potential cholinesterase inhibitors.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
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
Aysha Fatima, Ghazala Khanum, Sanjay Kumar Srivastava, Prabuddha Bhattacharya, Akram Ali, Himanshu Arora, Nazia Siddiqui, Saleem Javed
Summary: The synthesis, characterization, and quantum chemical investigation of 2-aminothiophenes derivative, Ethyl-2-amino-4-methyl thiophene-3-carboxylate (EAMC) were performed. Experimental investigation using various spectroscopic methods and molecular calculations were carried out. The results showed good agreement between the optimized bond parameters and experimental bond parameters. The study also revealed the charge transfer happening within the molecule, donor-acceptor interconnections, charge distribution, and reactive areas in the molecule, and possible sites for attacks by different substituents. Additionally, the UV-Vis spectrum and intermolecular interactions in the crystal were analyzed, and the ligand-protein interactions were studied through molecular docking and simulations.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
M. Vennila, R. Rathikha, S. Muthu, A. Jeelani, Ahmad Irfan
Summary: The compound 6-acetyl-2H-1,4-benzoxazin-3(4H)-one was analyzed using DFT method and vibrational spectroscopy. The study involved the computation of vibrational wavenumbers, optimization of geometry, analysis of properties in different solvents, investigation of inter and intra molecular reactions, and observation of drug-like parameters and biological nature through molecular docking studies.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Nadir Ghichi, Amel Djedouani, Douniazed Hannachi, Chawki Bensouici, Ali Benboudiaf, Hocine Merazig, Helen Stoeckli-Evans
Summary: The title compound Q1 was successfully synthesized and characterized in this study. It exhibited average antioxidant activity and good optical properties, making it a potential candidate for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Applied
Lan-Qin Chai, Li-Yan Xu, Xiao-Fang Zhang, Yao-Xin Li
Summary: Two quinazoline-type ligand metal complexes were synthesized and characterized, with each coordinating different anions and forming distinct supramolecular structures. Additionally, the electrochemical properties and antimicrobial activities of all compounds were investigated.
APPLIED ORGANOMETALLIC CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Mohammad Aghazadeh Meshgi, Alexander Pocheim, Judith Baumgartner, Viatcheslav V. Jouikov, Christoph Marschner
Summary: A variety of mono- and dioligosilanylated silocanes were synthesized and their reactions were described in detail. The study revealed that there were no signs of hypercoordinative interaction between the nitrogen and silicon silocane atoms in either the solid state or in solution.
Article
Chemistry, Inorganic & Nuclear
Maitri Bhattacharjee, Smriti Rekha Boruah, R. N. Dutta Purkayastha, Rakesh Ganguly, Debasish Maiti, Antonio Franconetti, Antonio Frontera, Alexander M. Kirillov, Shubhamoy Chowdhury, Subhadip Roy, Priyatosh Nath
Summary: Four copper(II) carboxylate complexes were synthesized and characterized in this study. Various methods were employed to comprehensively analyze their structures and interactions, revealing different crystal structures and modes of interaction. Additionally, their activities in DNA and cells were investigated, providing insights into their biological properties.
INORGANICA CHIMICA ACTA
(2021)
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
Redouane Lemoui, Hamza Allal, Douniazed Hannachi, Amel Djedouani, Imen Ramli, Said Mohamed el Hadi, Imane Habila, Mohamed Zabat, Hocine Merazig, Helen Stoeckli-Evans, Nadir Ghichi
Summary: This article reports the synthesis, structural characterization, antioxidant activity, and anti-corrosion properties of a Schiff base compound. The compound showed excellent antioxidant and anti-corrosion activities.
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, Multidisciplinary
Heba M. Metwally, Norhan A. Khalaf, Ehab Abdel-Latif, Mohamed A. Ismail
Summary: A synthetic strategy for thiophene 2-carboxamide derivatives was proposed, and the synthesized compounds were characterized using various analytical methods. The molecular and electronic properties of the synthesized products were studied, showing different energy gaps for amino and methyl derivatives. The compounds exhibited significant antioxidant and antibacterial activities, with compound 7a showing the highest inhibition activity and compound 7b exhibiting the highest activity index. Molecular docking analysis revealed interactions between the compounds and different proteins, with compounds 3b and 3c showing the highest binding score with protein 2AS1.
Article
Chemistry, Physical
M. Vennila, R. Rathikha, S. Muthu, A. Jeelani, R. Niranjana Devi, Ahmad Irfan
Summary: This study probes various parameters and properties of the moroxydine molecule using computational methods, including geometrical properties, spectroscopy, energy gaps, molecular interactions, and drug likeness. Furthermore, molecular docking study is conducted to explore its antiviral activity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Organic
Madhurima Poddar, Yogajivan Rout, Rajneesh Misra
Summary: In this study, a series of donor-acceptor substituted phenothiazine based chromophores were designed and synthesized, with the incorporation of a cyano-based acceptor to enhance the donor-acceptor strength and reduce the optical band gaps. Experimental results were supported by DFT and TD-DFT calculations, showing red shifted absorption bands and lower optical band gaps in the chromophores with TCBD acceptor.
ASIAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
A. Ram Kumar, S. Selvaraj, K. S. Jayaprakash, S. Gunasekaran, S. Kumaresan, J. Devanathan, K. A. Selvam, L. Ramadass, M. Mani, P. Rajkumar
Summary: The spectroscopic properties of syringaldehyde were studied using FT IR, FT Raman, and NMR techniques, as well as high-level quantum chemical calculations. The molecular properties of syringaldehyde were investigated to confirm its structure, and both experimental and theoretical findings were in complete agreement.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Goncagul Serdaroglu, Nesimi Uludag, Erol Ercag, Paramasivam Sugumar, Parthasarathi Rajkumar
Summary: Various carbazole derivatives were synthesized and characterized, revealing the preferential intermolecular interactions of one compound, the factors contributing to the reduction of stabilization energy, and the highest binding affinity with a human enzyme. Antioxidant properties were also studied, indicating the potential of a specific compound. Additionally, molecular docking calculations were performed on enzymes to further understand the interactions of the synthesized compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Goncagul Serdaroglu, Neslihan Sahin, Serap Sahin-Bolukbasi, Elvan Ustun
Summary: This study focuses on the cytotoxic activity of a novel silver complex in vitro, showing promising anti-cancer effects against various cancer cell lines. The electronic structure and spectroscopic data were supported by density functional theory (DFT) calculations and molecular docking analysis, providing a deeper understanding of the anticancer mechanism of these compounds.
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION C-A JOURNAL OF BIOSCIENCES
(2022)
Article
Chemistry, Physical
S. Niranjani, C. B. Nirmala, P. Rajkumar, Goncagul Serdaroglu, N. Jayaprakash, K. Venkatachalam
Summary: This study explores the extremely coloured charge-transfer complexes (CTCs) formed between the antihyperlipidemic drug atorvastatin calcium (ATC) and electron acceptors such as iodine, chloranil, and DDQ. Various analysis techniques were used to understand the chemical mechanism of the synthesized ATC-CTCs, and their biological activities were tested against bacterial strains. Computational analysis was performed to predict the reactivity tendency and suitable attack site, as well as the non-covalent interactions that contribute to compound stabilization.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Organic
Nesimi Uludag, Ebru Duran
ORGANIC PREPARATIONS AND PROCEDURES INTERNATIONAL
(2022)
Article
Chemistry, Physical
Nesimi Uludag, Goncagul Serdaroglu, Paramasivam Sugumar, Parthasarathi Rajkumar, Naki Colak, Erol Ercag
Summary: Efficient pathway synthesis of 6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate derivatives was achieved. The structures of the synthesized compounds were confirmed using spectroscopic methods. Antioxidant assays revealed that compound 2 exhibited the highest antioxidant capacity, followed by compound 1 and compound 3. Docking studies demonstrated that compound 1 had the strongest inhibitory activity against Escherichia coli thymidylate synthase. TD-DFT calculations and NBO analysis further supported the conclusions drawn from the antioxidant assays and docking studies.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Multidisciplinary Sciences
Nesimi Uludag, Elvan Ustun, Goncagul Serdaroglu
Summary: An efficient five-step synthesis of nor-uleine and uleine was reported. The synthesis route resulted in the successful preparation of the ABCDEF tetracyclic strychnos alkaloids with yields of 44% and 39% for nor-uleine and uleine, respectively. Computational and molecular docking studies suggested that compound 3-6 could be a promising candidate for future drug design research.
Article
Engineering, Electrical & Electronic
A. Asha, P. Jayaprakash, S. Selvaraj, D. Priya Matharasi, P. Rajkumar
Summary: N-butyl-4-nitroaniline (NB4N), an organic chromophore crystal, was synthesized by a slow solvent evaporation method. Single-crystal X-ray diffraction analysis was carried out to determine the cell parameter values. UV-Vis-NIR spectral analysis was performed to investigate the band gap energy and optical quality. FTIR spectral analysis was used to analyze the vibration frequencies. Second Harmonic Generation (SHG) was confirmed via the Kurtz-Perry powder technique. Computational tools were used to analyze the geometry and electronic properties of NB4N. NBO analyses were conducted to analyze the donor and acceptor interaction and stabilisation energy. Quantum chemical evaluations of NLO activity were computed and reported. The thermodynamic characteristics and hyperpolarizability of N-butyl-4-nitroaniline were described.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Chemistry, Multidisciplinary
Goncaguel Serdaroglu, Nesimi Uludag, Elvan Ustun, Naki Colak
Summary: A series of substituted tetrahydrothieno[2,3-c]pyridin-2-yl (THTP) derivatives were synthesized in one step, with six new compounds designed to have various pharmacological properties. Spectroscopic methods were used to verify the structures of the compounds, and their binding properties with serum albumin were analyzed. Molecular docking and computational studies were also performed, along with evaluation of their physicochemical and ADMET properties. The results of this study can serve as a guide for future drug design research.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
S. Selvaraj, A. Ram Kumar, T. Ahilan, M. Kesavan, G. Serdaroglu, P. Rajkumar, M. Mani, S. Gunasekaran, S. Kumaresan
Summary: This study used density functional theory to calculate the structure and spectroscopic properties of 2-ethyl-2-phenylmalonamide, and found good agreement between the theoretical calculations and experimental observations.
PHYSICAL CHEMISTRY RESEARCH
(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)