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
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, 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
Biochemistry & Molecular Biology
Alessia Ciogli, Andrea Fochetti, Andrea Sorato, Giancarlo Fabrizi, Nunzio Matera, Andrea Mazzanti, Michele Mancinelli
Summary: The dynamic behavior of di-aryls-pyrano-chromenes was investigated using DFT calculations. The presence of two ortho-substituted aryls substituents and the symmetry of the chromene scaffold result in the formation of two syn/anti diastereoisomers and conformational enantiomers with varying rotational barriers. Experimental energy barriers were determined through techniques such as Dynamic NMR, Dynamic HPLC, or kinetic studies, and the relative conformations and configurations were derived using NOESY-1D experiments. Atropisomeric pairs were resolved in certain scenarios and their absolute configuration was assigned using the ECD/TD-DFT method.
Article
Spectroscopy
Krzysztof Karon, Joanna E. Rode, Dorota Kaczorek, Robert Kawecki, Sandra Pluczyk-Malek, Mieczyslaw Lapkowski, Slawomir Ostrowski, Krzysztof Lyczko, Jan Cz. Dobrowolski
Summary: UV-vis and ECD spectroelectrochemistry were used to study the UV-vis and ECD spectra of radical and dianion forms of a chiral binaphthalenylamine derivative. The results showed that the spin distribution in the NDI system and the aminonaphthalene moiety differed between the radical-anion and the radical-cation. The ECD spectra were more sensitive to changes in electrode potential than the UV-vis spectra, and a new ECD band was discovered in the UV spectra at 400 nm.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Ida Bocek, Marijana Hranjec, Robert Vianello
Summary: This study describes the synthesis, spectroscopic characterization, and computational analysis of several newly designed imidazo[4,5-b]pyridine derived iminocoumarins. The results show that the solvent polarity and the electronic nature of substituents significantly influence the spectral responses of the studied systems.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
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
Tibor Kovacs, Ildiko Lajter, Norbert Kusz, Zsuzsanna Schelz, Noemi Bozsity-Farago, Aniko Borbas, Istvan Zupko, Georg Krupitza, Richard Frisch, Judit Hohmann, Andrea Vasas, Attila Mandi
Summary: A new flexible germacranolide (1, lobatolide H) was isolated from the aerial parts of Neurolaena lobata. The structure elucidation was performed by classical NMR experiments and DFT NMR calculations. Lobatolide H exhibited remarkable antiproliferative activity against human cervical tumor cell lines with different HPV status (SiHa and C33A), induced cell cycle disturbance, and showed a substantial antimigratory effect in SiHa cells.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
T. Pooventhiran, Nabil Al-Zaqri, Ali Alsalme, Utsab Bhattacharyya, Renjith Thomas
Summary: Artesunate and its derivatives are highly effective against Malaria, neurodegenerative diseases, and cancer. The compound forms a metabolite dihydroartemisinine, which leads to oxidative stress, protein synthesis inhibition, and reduced growth of parasites. Studies show that the compound forms stable self-assemblies with graphene quantum dots, enhancing Raman activity and serving as an analytical tool for detection.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
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, Analytical
Natasa Perin, Darko Babic, Petar Kassal, Ana Cikos, Marijana Hranjec, Robert Vianello
Summary: This study presents the synthesis and characterization of three novel pH probes with potential application in pH-sensing materials. The systems were designed with different numbers and positions of isobutylamine groups, affecting their photophysical and acid-base properties. Computational analysis suggests that a system with three amino substituents may serve as an excellent starting point for a potential pH sensor.
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
Chemistry, Applied
Alexey A. Kalinin, Liliya N. Islamova, Artemiy G. Shmelev, Guzel M. Fazleeva, Olga D. Fominykh, Yulia B. Dudkina, Tatyana A. Vakhonina, Alina Levitskaya, Anastasiya Sharipova, Anvar S. Mukhtarov, Ayrat R. Khamatgalimov, Irek R. Nizameev, Yulia H. Budnikova, Marina Yu Balakina
Summary: Novel D-pi-A chromophores with quinoxaline/quinoxalinone core and bulky groups in the acceptor moiety were synthesized and systematically investigated at molecular and materials levels. These chromophores exhibit good optical properties and thermal stability, with certain substituents effectively preventing aggregation. Composite materials doped with these chromophores show promising optical response and thermal stability.
Article
Chemistry, Physical
Anna Medvedeva, Nikita Dubinets, Alexander Koshkin, Elena Rykova
Summary: The behavior of the 4-DASPI dye in silicate hydrogel samples was studied using luminescence spectroscopy and calculations. The interactions between the dye and silica caused small fluorescence shifts, and the degree of twisting of the dye in the hydrogel affected the fluorescence intensity.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Biochemistry & Molecular Biology
Ping Liu, Xiaoji Cong, Shengjie Liao, Xinglong Jia, Xiaomin Wang, Wei Dai, Linhui Zhai, Lei Zhao, Jing Ji, Duan Ni, Zhiwei Liu, Yulu Chen, Lulu Pan, Wei Liu, Jian Zhang, Min Huang, Bin Liu, Minjia Tan
Summary: This study identified phosphorylation-dependent SCF substrates using a quantitative phosphoproteome approach, demonstrating the mechanism by which SCFFBXO22 recognizes a phosphodegron. FBXO22 was shown to mediate BAG3 ubiquitination and degradation, impacting tumor growth, apoptosis, and cell cycle progression.
CELL DEATH AND DIFFERENTIATION
(2022)
Article
Chemistry, Medicinal
Yiyue Feng, Yingmei Lu, Junfang Li, Honghua Zhang, Zhao Li, Hanzhong Feng, Xuemei Deng, Dan Liu, Tao Shi, Weifan Jiang, Yongxing He, Jian Zhang, Zhen Wang
Summary: By designing and synthesizing o-aminobenzamide derivatives, compounds F8 and T9 were identified as potent anti-gastric cancer agents, with F8 showing better efficacy and lower toxicity in vivo.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Review
Pharmacology & Pharmacy
Ashfaq Ur Rehman, Shaoyong Lu, Abdul Aziz Khan, Beenish Khurshid, Salman Rasheed, Abdul Wadood, Jian Zhang
Summary: This review provides an overview of various theoretical approaches for predicting hidden allosteric sites in disease-related proteins, as well as in-depth examination of promising cases to uncover these hidden sites and their modulators. After years of development, MD simulations are now proving successful in providing detailed molecular insights into drug-target interactions, offering new possibilities for drug discovery and targeting previously challenging drug targets.
EXPERT OPINION ON DRUG DISCOVERY
(2022)
Review
Biochemistry & Molecular Biology
Jinyin Zha, Mingyu Li, Ren Kong, Shaoyong Lu, Jian Zhang
Summary: Allostery is an important regulatory phenomenon in life processes and disease therapy, but studying it has been challenging due to the lack of knowledge. To address this, we created the Allosteric Database (ASD) and reviewed the four categories of data in this database and how researchers have utilized them for their studies. Several new drug targets and allosteric modulators discovered through the use of ASD are also highlighted.
JOURNAL OF MOLECULAR BIOLOGY
(2022)
Review
Chemistry, Multidisciplinary
Duan Ni, Zongtao Chai, Ying Wang, Mingyu Li, Zhengtian Yu, Yaqin Liu, Shaoyong Lu, Jian Zhang
Summary: Allostery is a biological phenomenon where orthosteric sites are regulated by distal allosteric sites, triggering responses to perturbations such as ligand binding or mutations. Recent advances in biophysics, particularly in structural bioinformatics, have improved understanding of allosteric effects, leading to more rational structure-based drug discovery methods.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Ying Wang, Mingyu Li, Wenqi Liang, Xinchao Shi, Jigang Fan, Ren Kong, Yaqin Liu, Jian Zhang, Ting Chen, Shaoyong Lu
Summary: This study investigates the activation mechanism of a class B GPCR, human glucagon receptor-GCGR, using molecular dynamics simulations and Markov state models. The study reveals the conformational dynamics and activation process of GCGR and highlights the role of Gs in stabilizing the glucagon binding site and achieving full activation of the receptor.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Cheng-xiang Wang, Ting-ting Wang, Kun-dong Zhang, Ming-yu Li, Qian-cheng Shen, Shao-yong Lu, Jian Zhang
Summary: This study investigated the antitumor potency of two pan-KRAS inhibitors, BI-2852 and BAY-293, in pancreatic ductal adenocarcinoma (PDAC). The inhibitory effects on KRAS activation were validated in vitro and their antiproliferative potency in PDAC cell lines were profiled. However, feedback regulation in the KRAS pathway weakened the inhibitor activity and variations were observed in cell proliferation inhibition in 3D organoids cultured from PDAC patient samples. These results provide a theoretical foundation for KRAS as a clinical therapeutic target and the application of pan-KRAS inhibitors in PDAC treatment, with important scientific significance in translational medicine.
ACTA PHARMACOLOGICA SINICA
(2022)
Review
Pharmacology & Pharmacy
Duan Ni, Yaqin Liu, Ren Kong, Zhengtian Yu, Shaoyong Lu, Jian Zhang
Summary: This review comprehensively reviews bioinformatic methods for elucidating allosteric communication and discusses their successful applications in allosteric drug design. Current challenges and future perspectives are also discussed.
DRUG DISCOVERY TODAY
(2022)
Article
Cell Biology
Yiting Jia, Lu Zhang, Ziyi Liu, Chenfeng Mao, Zihan Ma, Wenqiang Li, Fang Yu, Yingbao Wang, Yaqian Huang, Weizhen Zhang, Jingang Zheng, Xian Wang, Qingbo Xu, Jian Zhang, Wei Feng, Caihong Yun, Chuanju Liu, Jinpeng Sun, Yi Fu, Qinghua Cui, Wei Kong
Summary: The study finds that naringenin, a naturally occurring citrus flavonoid, can effectively inhibit the formation and progression of abdominal aortic aneurysm (AAA). This is achieved by activating TFEB, which promotes lysosome-dependent inflammation inhibition and reparative macrophage polarization. Overall, naringenin or TFEB activation shows promising efficacy for AAA treatment.
Article
Biochemical Research Methods
Xiaokun Hong, Ningshan Li, Jiyang Lv, Yan Zhang, Jing Li, Jian Zhang, Hai-Feng Chen
Summary: In this study, a publicly accessible PTMint database was constructed, which contains complete experimental evidence of PTM regulation on PPIs in multiple organisms, covering various diseases. The establishment of this database helps in gaining insight into disease mechanisms, disease diagnosis, and drug discovery associated with PTM and PPI.
Article
Chemistry, Medicinal
Xiaoyue Ji, Xiaochen Cui, Zhengxin Li, Taeyoung Choi, Ying Wang, Wen Xiao, Yunshuo Zhao, Jinyin Zha, Jian Zhang, Hai-Feng Chen, Zhengtian Yu
Summary: Allosteric modulators are regulatory elements that bind to allosteric sites and can impact the properties of proteins. Molecular dynamics simulation has become an important complement to experimental methods in identifying allosteric sites. In this study, a precise force field called APSF was developed using deep learning and reweighting methods, and its performance was evaluated on multiple allosteric proteins. The results showed that APSF could effectively capture different types of allosteric pockets and sample multiple energy-minimum reference conformations. The efficiency of conformation sampling for APSF was also higher than the current force field ff14SB. These findings highlight the potential of APSF in identifying allosteric sites and screening allosteric drugs.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Biochemistry & Molecular Biology
Jixiao He, Xinyi Liu, Chunhao Zhu, Jinyin Zha, Qian Li, Mingzhu Zhao, Jiacheng Wei, Mingyu Li, Chengwei Wu, Junyuan Wang, Yonglai Jiao, Shaobo Ning, Jiamin Zhou, Yue Hong, Yonghui Liu, Hongxi He, Mingyang Zhang, Feiying Chen, Yanxiu Li, Xinheng He, Jing Wu, Shaoyong Lu, Kun Song, Xuefeng Lu, Jian Zhang
Summary: This article introduces the role and importance of allosteric regulation in fine-tuning macromolecular function. It also highlights the recent updates in the Allosteric Database (ASD), including potential allosteric sites, allosteric protein-protein interaction modulators, and allosteric hit-to-lead compounds. These novel features make ASD a comprehensive database, facilitating allosteric target identification, mechanistic exploration, and drug discovery.
NUCLEIC ACIDS RESEARCH
(2023)
Article
Chemistry, Organic
Fengkai Sun, Man Miao, Wenxue Li, Xiao-Bing Lan, Jian-Qiang Yu, Jian Zhang, Zhenyu An
Summary: An array of pyrrolo[1,2-a]quinoxaline derivatives were synthesized with moderate to good yields via the electrochemical redox reaction, involving the functionalization of C(sp(3))-H bonds and construction of C-C and C-N bonds. This atom economical reaction utilized THF as both a reactant and a solvent, with H-2 as the sole by-product.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Jinyin Zha, Jixiao He, Chengwei Wu, Mingyang Zhang, Xinyi Liu, Jian Zhang
Summary: Traditionally, drugs have targeted only one site on the protein surface, which limits their potency and selectivity. Dualsteric modulators, with their bivalent nature, offer a solution by targeting both orthosteric and allosteric sites, allowing for a balance of potency and selectivity, and overcoming drug resistance. They can also be used for designing fluorescent tracers and studying protein conformations.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Pharmacology & Pharmacy
Qiufen Zhang, Yingyi Chen, Duan Ni, Zhimin Huang, Jiacheng Wei, Li Feng, Jun-Cheng Su, Yingqing Wei, Shaobo Ning, Xiuyan Yang, Mingzhu Zhao, Yuran Qiu, Kun Song, Zhengtian Yu, Jianrong Xu, Xinyi Li, Houwen Lin, Shaoyong Lu, Jian Zhang
Summary: This study identified a cryptic allosteric site, named Pocket Z, that is induced by the bi-directional allosteric signal triggered by NAD+ binding. Based on Pocket Z, researchers discovered a potent and selective allosteric inhibitor of SIRT6 called JYQ-42. JYQ-42 effectively inhibits SIRT6 deacetylation and demonstrates potential in suppressing cancer cell migration and pro-inflammatory cytokine production.
ACTA PHARMACEUTICA SINICA B
(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)
