Article
Biology
Derya Aktas Anil, M. Fatih Polat, Ruya Saglamtas, Ayse H. Tarikogullari, M. Abdullah Alagoz, Ilhami Gulcin, Oztekin Algul, Serdar Burmaoglu
Summary: Enzyme inhibition is an active area of research in drug design and development. Chalcone derivatives have potential as new drugs with broad enzyme inhibitory activity. In this study, halogenated chalcones were synthesized and evaluated for their inhibitory activity against acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and human erythrocyte carbonic anhydrase I (hCA I) and II (hCA II). The results showed potent inhibition against AChE and BChE, indicating their potential in the development of new drugs to treat global disorders such as Alzheimer's disease, glaucoma, and diabetes.
COMPUTATIONAL BIOLOGY AND CHEMISTRY
(2022)
Article
Chemistry, Physical
Pinar Guller, Ziya Dagalan, Ugur Guller, Ulas Calisir, Bilal Nisanci
Summary: Enzyme activities can be targeted in the treatment of certain diseases, and the development of new drugs often involves this strategy. In this study, the primer effects of benzylidenemalononitrile derivatives on enzymes were investigated through in vitro inhibition studies and molecular docking, along with examination of their effects against bacterial strains. The synthesized derivatives showed varying levels of inhibition on carbonic anhydrase isozymes and acetylcholine esterase, with compound 5 being the most effective inhibitor for hCA-I and hCA-II, and compound 3 exhibiting the highest inhibition effect on hAChE. Additionally, different compounds were found to be effective against different bacterial strains, such as molecule 5 against K. pneumonia and molecule 7 against S. aureus.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Medicinal
Murat Yigit, Yeliz Demir, Duygu Barut Celepci, Tugba Taskin-Tok, Ali Arinc, Beyhan Yigit, Muhittin Aygun, Ismail Ozdemir, Ilhami Gulcin
Summary: A series of new imidazolium salts were successfully synthesized and their structures were identified using various techniques. The experimental results showed that these imidazolium salts exhibited strong inhibition abilities, which are of great significance for the treatment of Alzheimer's disease, epilepsy, glaucoma, and leukemia.
ARCHIV DER PHARMAZIE
(2022)
Article
Biochemistry & Molecular Biology
Irfan Sahin, Zeynebe Bingol, Sultan Onur, Seyit Ali Gungor, Muhammet Kose, Ferhan Tumer
Summary: In this study, a series of new hybrid molecules were designed and tested for their inhibition effects on metabolic enzymes. Some compounds showed significant inhibition activity and specific binding modes and interactions were identified.
CHEMISTRY & BIODIVERSITY
(2022)
Article
Biochemistry & Molecular Biology
Cuneyt Turkes, Yeliz Demir, Sukru Beydemir
Summary: The study found that some calcium channel blockers may act as potential inhibitors of hCA I and hCA II, with nimodipine showing the best performance. These compounds could be useful in developing new CA inhibitors.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biochemistry & Molecular Biology
Turgay Tunc, Suzan Abdurrahmanoglu, Aslihan Gunel, Zuhal Alim, Nadir Demirel
Summary: Novel chiral benzimidazole amine hybrids were synthesized and their inhibitory effects on human erythrocytes carbonic anhydrase I (hCA-I), II (hCA-II), and acetylcholinesterase (AChE) were investigated. The compounds were characterized by IR, NMR, and LC/MS analysis.
CHEMISTRY & BIODIVERSITY
(2023)
Article
Chemistry, Physical
Zuhal Alim, Turgay Tunc, Nadir Demirel, Aslihan Guenel, Nurcan Karacan
Summary: Acetylcholinesterase (AChE) and carbonic anhydrase I (CA-I) and II (CA-II) are important metabolic enzymes. This study synthesized four benzimidazole acetamide derivatives and investigated their inhibition effects on AChE, hCA-I, and hCA-II. The results showed that these compounds exhibited strong inhibition effects on AChE and carbonic anhydrase.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Medicinal
Busra O. Aydin, Derya Anil, Yeliz Demir
Summary: In this study, new derivatives of pyrazolo[3,4-d]pyrimidine were synthesized by alkylating the N1 nitrogen atom. These compounds showed a broad spectrum of biological activity. The synthesis involved a series of steps to generate N-alkylated pyrazolo[3,4-d]pyrimidine derivatives, which were then tested for their ability to inhibit AChE and hCA isoforms. Among them, compound 10 exhibited the highest selectivity and potency as a CA I inhibitor.
ARCHIV DER PHARMAZIE
(2021)
Article
Chemistry, Physical
Serdar Burmaoglu, Elif Akin Kazancioglu, Mustafa Z. Kazancioglu, Ruya Saglamtas, Gozde Yalcin, Ilhami Gulcin, Oztekin Algul
Summary: This study synthesized new biphenyl-substituted chalcone derivatives and evaluated their inhibitory activity against various enzymes. The results showed that these derivatives exhibited effective inhibition against the enzymes and have potential for the development of new drugs for the treatment of diverse diseases.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Medicinal
Hayreddin Gezegen, Meliha B. Gurdere, Aysegul Dincer, Oguz Ozbek, Umit M. Kocyigit, Parham Taslimi, Burak Tuzun, Yakup Budak, Mustafa Ceylan
Summary: A new class of cyanopyridine derivatives containing phenylurea unit was synthesized and tested against metabolic enzymes. The inhibition effects of these compounds were compared with standard enzyme inhibitors, and molecular docking calculations were conducted to evaluate their biological activities. Additionally, ADME/T analysis was performed to assess the potential drug properties of these new cyanopyridine derivatives.
ARCHIV DER PHARMAZIE
(2021)
Article
Biochemistry & Molecular Biology
Erkan Oner, Yetkin Gok, Yeliz Demir, Tugba Taskin-Tok, Aydin Aktas, Ilhami Gulcin, Serap Yalin
Summary: This study presents the synthesis and characterization of a series of benzimidazolium salts, and investigates their enzyme inhibition abilities against acetylcholinesterase and carbonic anhydrase. The results show that these salts have potent inhibition effects. The pharmacokinetic properties of the compounds were also predicted.
CHEMISTRY & BIODIVERSITY
(2023)
Article
Biochemistry & Molecular Biology
Samet Poyraz, H. Ali Dondas, Cem Yamali, Samet Belveren, Yeliz Demir, Sabriye Aydinoglu, Naciye Yaktubay Dondas, Tugba Taskin-Tok, Senanur Tas, Mahmut Ulger, Jose M. Sansano
Summary: The synthesis and biological assessment of novel multi-functionalized pyrrolidine-containing benzenesulfonamides were reported. These compounds showed antimicrobial, antifungal, CAs inhibition, AChE inhibition, and DNA-binding effects. The most potent CAs inhibitor was compound 3b, while compounds 6a and 6b showed remarkable AChE inhibition effects. Additionally, compounds 6a-6c had moderate antituberculosis effects. The study also included molecular docking studies to evaluate the interaction of selected compounds against enzymes (CAs and AChE).
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Nebih Lolak, Suleyman Akocak, Mustafa Durgun, Hatice Esra Duran, Adem Necip, Cuneyt Turkes, Mesut Isik, Sukru Beydemir
Summary: To discover alternative substances for treating Alzheimer's and Parkinson's disease, a series of novel derivatives were synthesized and their inhibitory capacities were evaluated against specific enzymes. The results showed high inhibitory activity and radical scavenging capabilities, which are important for the rational design and synthesis of new multifunctional inhibitors.
MOLECULAR DIVERSITY
(2023)
Article
Biochemistry & Molecular Biology
Emre Guzel, Umit M. Kocyigit, Parham Taslimi, Ilhami Gulcin, Sultan Erkan, Mehmet Nebioglu, Baris S. Arslan, Ilkay Sisman
Summary: This study reports the preparation, aggregation behavior, and investigation of non-peripherally (4-isopropylbenzyl)oxy-substituted phthalocyanines (4-6) for the first time. The chemical structures of these phthalocyanines were determined and their solubility and spectral properties were improved. The complexes were tested for enzyme inhibition and showed potential against several enzymes.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Review
Chemistry, Medicinal
Shubham Kumar, Sandeep Rulhania, Shalini Jaswal, Vikramdeep Monga
Summary: Carbonic anhydrase is an important enzyme involved in various physiological and pathological processes, with 16 different isoforms in humans. Inhibitors targeting different isoforms of carbonic anhydrase have clinical applications in treating various diseases, but current drugs lack selectivity leading to undesired side effects. Efforts are being made to develop novel isoform-selective inhibitors of carbonic anhydrase for therapeutic implications.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Armagan Gunsel, Bilge Yazar, Parham Taslimi, Yavuz Erden, Tugba Taskin-Tok, Hasan Piskin, Ahmet T. Bilgicli, M. Nilufer Yarasir, Ilhami Gulcin
Summary: In this study, a novel starting material was synthesized and its structure was verified. Several new phthalocyanine compounds were synthesized and characterized using various spectroscopic methods. These compounds showed inhibitory effects on acetylcholinesterase and alpha-glycosidase enzymes, and exhibited normal cytotoxic effects on cancer cells.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Mehmet Kadir Erdogan, Ramazan Gundogdu, Yakup Yapar, Ibrahim Halil Gecibesler, Mahinur Kirici, Lutfi Behcet, Burak Tuzun, Tugba Taskin-Tok, Parham Taslimi
Summary: This study explored the therapeutic potential and phytochemical composition of ethanolic extract of the Cephalaria elazigensis var. purpurea (CE), an endemic species. The CE exhibited antiproliferative effects on MCF-7 breast cancer cells, increased apoptosis, and showed antioxidant activity. It also inhibited acetylcholinesterase and butyrylcholinesterase enzymes, which are associated with neurological diseases.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Mohammed Chalkha, Anouar Ameziane el Hassani, Asmae Nakkabi, Burak Tuzun, Mohamed Bakhouch, Adil Touimi Benjelloun, Mouhcine Sfaira, Mohamed Saadi, Lahcen El Ammari, Mohamed El Yazidi
Summary: In this study, the experimental and computational investigations of (2-aminophenyl)[4(4-chlorophenyl)-1,3-diphenyl-1H-pyrazol-5-yl]methanone were reported. X-ray diffraction revealed the monoclinic crystal structure of compound 3, with both inter- and intramolecular hydrogen bonding contacts. Hirshfeld surface analysis showed unconventional interactions contributing to the molecular assembly. The density functional theory provided insights into the electronic properties and absorption spectrum. Molecular docking revealed significant interaction of compound 3 with EGFR tyrosine kinases, and ADME/T analysis indicated excellent pharmacokinetic profile and low toxicity risks.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Zubeyda Israfilova, Parham Taslimi, Ilhami Gulcin, Yusif Abdullayev, Vagif Farzaliyev, Muhammet Karaman, Afsun Sujayev, Saleh H. Alwasel
Summary: This study focuses on the synthesis of thiocyanate-containing heterocyclic compounds and determines their inhibitory abilities against various enzymes. Theoretical calculations reveal the mechanism of substituting chloride with thiocyanate in aziridine derivatives. The synthesized compounds show potent inhibitory abilities and specifically inhibit hCA I and hCA II enzymes.
Article
Biology
Muzaffer Mutlu, Zeynebe Bingol, Eda Mehtap Uc, Ekrem Koksal, Ahmet C. Goren, Saleh H. Alwasel, Ilhami Gulcin
Summary: This study evaluated the antioxidant and antidiabetic properties of cinnamon leaf essential oil and determined its inhibitory effects on enzymes associated with metabolic diseases. Phenolic contents and essential oil profiles were analyzed. Cinnamon oil showed strong radical scavenging abilities and effectively inhibited carbonic anhydrase II, acetylcholinesterase, and alpha-amylase. This multidisciplinary study is valuable for further research on antioxidant properties and enzyme inhibition profiles of important plants and their oils.
Article
Chemistry, Medicinal
Halil Senol, Gurbet Celik Turgut, Alaattin Sen, Rueya Saglamtas, Salih Tuncay, Ilhami Gulcin, Guelacti Topcu
Summary: In this study, a series of compounds were synthesized from oleanolic acid (OA), including five new compounds (10, 11, 12, 15 and 17) as oxime, imine and hydrazone derivatives. NMR and HRMS analyses were conducted to determine their structures. The inhibitory effects of these compounds on acetylcholinesterase (AChE), human carbonic anhydrase I (hCA I) and II (hCA II) were evaluated. Compounds 13 and 15 exhibited significant inhibitory activity against both hCA I and hCA II, with compound 15 also showing the strongest AChE inhibitory activity.
MEDICINAL CHEMISTRY RESEARCH
(2023)
Article
Biochemistry & Molecular Biology
Hasan Karagecili, Mustafa Abdullah Yilmaz, Adem Erturk, Hatice Kiziltas, Leyla Guven, Saleh H. Alwasel, Ilhami Gulcin
Summary: This study investigated the chemical composition and antioxidant activities of propolis, finding that it is rich in phenolic and flavonoid compounds with antioxidant, antimicrobial, and anticancer properties. Propolis extract also exhibited inhibitory activities against enzymes associated with diabetes, Alzheimer's disease, and glaucoma. Additionally, twenty-eight phenolic compounds were determined to be major organic compounds in propolis, making it a potential natural product for the treatment of various diseases.
Article
Chemistry, Multidisciplinary
Perizad Amrulla Fatullayeva, Ajdar Akper Mejidov, Marina Gennadievna Safronenko, Victor Nikolayevich Khrustalev, Bahaddin Yalcin, Nastaran Sadeghian, Morteza Sadeghi, Parham Taslimi
Summary: In this study, a copper (II) complex, synthesized from (E)-N'(3,5-di-tert-butil-2-hydroxybenzylidene)-2-hydroxybenzohydrazide (H3sahz), was evaluated for its inhibitory abilities against alpha-glucosidase, acetylcholinesterase, and butyrylcholinesterase enzymes. The complex exhibited promising inhibitory activity, with lower affinities for alpha-glucosidase compared to acarbose, and greater inhibition abilities for acetylcholinesterase and butyrylcholinesterase enzymes compared to tacrine. These findings suggest that the (H3sahz)(2) complex could be a potential candidate for developing enzyme inhibitors.
Article
Chemistry, Applied
Hayriye Genc Bilgicli, Ahmet T. Bilgicli, Tenzile Alagoz, Armagan Gunsel, Mustafa Zengin, M. Nilufer Yarasir
Summary: This study introduces a new photodynamic therapy (PDT) method that utilizes photosensitizer molecules active in acidic conditions to improve the effectiveness of cancer treatment. The newly synthesized phthalocyanine derivatives exhibited aggregation tendencies in solvent media and were highly sensitive to pH changes. Additionally, the photophysical and photochemical properties of the synthesized metallophthalocyanine derivatives were studied at different pH values.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Medicinal
Tenzile Alagoz, Fatma Gunes Caliskan, Hayriye Genc Bilgicli, Mustafa Zengin, Morteza Sadeghi, Parham Taslimi, Ilhami Gulcin
Summary: This study designed and synthesized a series of carvacrol-based thiosemicarbazide and 1,3,4-thiadiazole derivatives, and characterized their structures using nuclear magnetic resonance and high resolution mass spectroscopy. The compounds showed potent inhibitory activities against human carbonic anhydrase I and II, acetylcholinesterase, and butyrylcholinesterase enzymes compared to standard molecules. Molecular docking analysis identified some compounds with superior efficacy against specific enzymes.
ARCHIV DER PHARMAZIE
(2023)
Article
Chemistry, Multidisciplinary
Lokman Durmaz, Ilhami Gulcin, Parham Taslimi, Burak Tuzun
Summary: This study tested the inhibitory effects and antioxidant potential of isofraxidin on various enzymes, and it showed strong profiles of inhibition and antioxidant properties. These findings may pave the way for novel therapeutic development.
Article
Biochemistry & Molecular Biology
Alper Yildirim, Ufuk Atmaca, Ertan Sahin, Parham Taslimi, Tugba Taskin-Tok, Murat Celik, Ilhami Gulcin
Summary: This article examines the use of oxazolidinones in various applications such as antibiotics and protein synthesis inhibition. The synthesized compounds were found to have potent inhibitory effects on enzymes such as acetylcholinesterase and carbonic anhydrase. Molecular docking and ADMET analysis were conducted to correlate the experimental data.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Halis Karatas, Hulya Kubra Kilic, Burak Tuzun, Zuelbiye Kokbudak
Summary: Schiff base-bearing molecules have shown promising biological activities, making their synthesis and applications significant. In this study, a novel pyrimidine-doped Schiff base was synthesized and its activity was investigated through structure-activity relationship studies with different functional groups. Molecular dynamics simulations and electrostatic potential analysis were employed to determine the active sites. The potential of these molecules as inhibitors against monkeypox virus was assessed, along with examination of their ADME/T properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Gamal Al Ati, Karim Chkirate, Otman El-Guourrami, Hind Chakchak, Burak Tuzun, Joel T. Mague, Hanane Benzeid, Redouane Achour, El Mokhtar Essassi
Summary: Two new Schiff base compounds were synthesized and their structures were determined through spectroscopic and crystallographic analysis. The compounds showed good antioxidant activity and have potential as effective drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Biochemistry & Molecular Biology
Erkan Oner, Yetkin Gok, Yeliz Demir, Tugba Taskin-Tok, Aydin Aktas, Ilhami Gulcin, Serap Yalin
Summary: This study presents the synthesis and characterization of a series of benzimidazolium salts, and investigates their enzyme inhibition abilities against acetylcholinesterase and carbonic anhydrase. The results show that these salts have potent inhibition effects. The pharmacokinetic properties of the compounds were also predicted.
CHEMISTRY & BIODIVERSITY
(2023)
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)
