Molecules, Vol. 29, Pages 1784: BiMPADR: A Deep Learning Framework for Predicting Adverse Drug Reactions in New Drugs
i Cao
Kang Li
Detecting the unintended adverse reactions of drugs (ADRs) is a crucial concern in pharmacological research. The experimental validation of drug–ADR associations often entails expensive and time-consuming investigations. Thus, a computational model to predict ADRs from known associations is essential for enhanced efficiency and cost-effectiveness. Here, we propose BiMPADR, a novel model that integrates drug gene expression into adverse reaction features using a message passing neural network on a bipartite graph of drugs and adverse reactions, leveraging publicly available data. By combini...
Source: Molecules - April 14, 2024 Category: Chemistry Authors: Shuang Li Liuchao Zhang Liuying Wang Jianxin Ji Jia He Xiaohan Zheng Lei Cao Kang Li Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1785: Corrosion Resistance and Mechanical Properties of Cr-Rich 316 Stainless Steel Coatings Fabricated by the TIG Process Using Flux-Cored Wires
nggang Tong
Arc welded 316 stainless steel coatings with flux-cored wires are very promising for marine service environments due to their low cost, high efficiency, and satisfactory performance, while they suffers from Cr dilution during the preparation process. Herein, based on the consideration of increasing the Cr content and ensuring the same value of the Cr/Ni equivalence ratio (Creq/Nieq), 316-modified flux-cored wires, 316F (19Cr-12Ni-3Mo) and 316G (22Cr-14Ni-3Mo), were designed under the guidance of a Schaeffler diagram for the improvement of the electrochemical and mechanical properties of 316 stainless steel ...
Source: Molecules - April 14, 2024 Category: Chemistry Authors: Peng Zhang Huaian Jian Lairong Yin Jian Liu Zhihai Cai Yonggang Tong Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1775: Electrochemical Deposition and Etching of Quasi-Two-Dimensional Periodic Membrane Structure
rwei Wang
In this paper, two experimental procedures are reported, namely electro-deposition in the ultrathin liquid layer and chemical micro-etching. Firstly, a large area quasi-two-dimensional periodic membrane with adjustable density is deposited on a Si substrate driven by half-sinusoidal voltage, which is composed of raised ridges and a membrane between the ridges. The smaller the voltage frequency is, the larger the ridge distance is. The height of a raised ridge changes synchronously with the amplitude. The grain density distribution of membrane and raised ridge is uneven; the two structures change alternately, ...
Source: Molecules - April 13, 2024 Category: Chemistry Authors: Binbin Yao Yongsheng Xu Benzhuo Lou Yinbo Fan Erwei Wang Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1777: Perennial Baki & trade; Bean Safety for Human Consumption: Evidence from an Analysis of Heavy Metals, Folate, Canavanine, Mycotoxins, Microorganisms and Pesticides
This study contributes to a growing body of evidence characterizing the nutritional quality of Baki™ bean. Through two studies, we investigated the safety of Baki™ bean for human consumption. We quantified heavy metals, folate, and canavanine for samples from commercial seed producers, and we quantified levels of mycotoxins, microorganisms, and pesticides in samples from a single year and seed producer, representing different varieties and production locations. The investigated analytes were not detectable or occurred at levels that do not pose a significant safety risk. Overall, this study supp...
Source: Molecules - April 13, 2024 Category: Chemistry Authors: Evan B. Craine Muhammet Şakiroğlu Spencer Barriball Tessa E. Peters Brandon Schlautman Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1778: Gas Chromatography & ndash;Mass Spectrometry Chemical Profiling of Commiphora & nbsp;myrrha Resin Extracts and Evaluation of Larvicidal, Antioxidant, and Cytotoxic Activities
Molecules, Vol. 29, Pages 1778: Gas Chromatography–Mass Spectrometry Chemical Profiling of Commiphora myrrha Resin Extracts and Evaluation of Larvicidal, Antioxidant, and Cytotoxic Activities
Molecules doi: 10.3390/molecules29081778
Authors:
Naimah Asid H. Alanazi
Abdullah A. Alamri
Abadi M. Mashlawi
Nujud Almuzaini
Gamal Mohamed
Salama A. Salama
Plant extracts and essential oils can be alternative environmentally friendly agents to combat pathogenic microbes and malaria vectors. Myrrh is an aromatic oligum resin that is extracted from the stem of Commiphora spp. It is used in medicine ...
Source: Molecules - April 13, 2024 Category: Chemistry Authors: Naimah Asid H. Alanazi Abdullah A. Alamri Abadi M. Mashlawi Nujud Almuzaini Gamal Mohamed Salama A. Salama Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1779: Discovery of Dolutegravir Derivative against Liver Cancer via Inducing Autophagy and DNA Damage
Jianxue Yang
We introduced a terminal alkyne into the core structure of dolutegravir, resulting in the synthesis of 34 novel dolutegravir-1,2,3-triazole compounds through click chemistry. These compounds exhibited remarkable inhibitory activities against two hepatocellular carcinoma cell lines, Huh7 and HepG2. Notably, compounds 5e and 5p demonstrated exceptional efficacy, particularly against Huh7 cells, with IC50 values of 2.64 and 5.42 μM. Additionally, both compounds induced apoptosis in Huh7 cells, suppressed tumor cell clone formation, and elevated reactive oxygen species (ROS) levels, further promoti...
Source: Molecules - April 13, 2024 Category: Chemistry Authors: Xixi Hou Dong Yan Ziyuan Wu Longfei Mao Huili Wang Yajie Guo Jianxue Yang Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1769: The Increased Dissolution and Oral Absorption of Itraconazole by Nanocrystals with an Endogenous Small-Molecule Surfactant as a Stabilizer
Xiaohui Pu
The aim of this study was to develop cholic-acid-stabilized itraconazole nanosuspensions (ITZ-Nanos) with the objective of enhancing drug dissolution and oral absorption. A laboratory-scale microprecipitation–high-pressure homogenization method was employed for the preparation of the ITZ-Nanos, while dynamic light scattering, transmission electron microscope analysis, X-ray diffraction, differential scanning calorimetry, and high-performance liquid chromatography analysis were utilized to evaluate their physicochemical properties. The absorption and bioavailability of the ITZ-Nanos were asse...
Source: Molecules - April 13, 2024 Category: Chemistry Authors: Sheng Chang Qiang Yang Jiahuan Liu Li Yin Jihong Han Lanlan Zong Xiaohui Pu Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1770: Substitution Effects in Aryl Halides and Amides into the Reaction Mechanism of Ullmann-Type Coupling Reactions
Herrera
In this article, we present a comprehensive computational investigation into the reaction mechanism of N-arylation of substituted aryl halides through Ullmann-type coupling reactions. Our computational findings, obtained through DFT ωB97X-D/6-311G(d,p) and ωB97X-D/LanL2DZ calculations, reveal a direct relation between the previously reported experimental reaction yields and the activation energy of haloarene activation, which constitutes the rate-limiting step in the overall coupling process. A detailed analysis of the reaction mechanism employing the Activation Strain Model indicate...
Source: Molecules - April 13, 2024 Category: Chemistry Authors: Roc ío Durán C ésar Barrales-Martínez Fabi án Santana-Romo Diego F. Rodr íguez Flavia C. Zacconi Barbara Herrera Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1773: Exploring the Antiproliferative and Modulatory Effects of 1-Methoxyisobrassinin on Ovarian Cancer Cells: Insights into Cell Cycle Regulation, Apoptosis, Autophagy, and Its Interactions with NAC
This study explores the potential therapeutic efficacy of 1-methoxyisobrassinin (MB-591), a derivative of indole phytoalexins found in Cruciferae family plants, on both cisplatin-sensitive (A2780) and cisplatin-resistant ovarian cancer cells (A2780 cis). The findings reveal that MB-591 exhibits an antiproliferative effect on both cell lines, with significantly increased potency against cisplatin-sensitive cells. The substance induces alterations in the distribution of the cell cycle, particularly in the S and G2/M phases, accompanied by changes in key regulatory proteins. Moreover, MB-591 triggers apoptosis in both cell li...
Source: Molecules - April 13, 2024 Category: Chemistry Authors: Martina Zigov á Vikt ória Miškufová Marianna Budovsk á Radka Michalkov á J án Mojžiš Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1774: Dopamine- and Grape-Seed-Extract-Loaded Solid Lipid Nanoparticles: Interaction Studies between Particles and Differentiated SH-SY5Y Neuronal Cell Model of Parkinson & rsquo;s Disease
In conclusion, our study investigated the potential of SLNs as a delivery system for addressing PD, also representing a promising approach for enhanced delivery of pharmaceutical and antioxidant molecules across the BBB. (Source: Molecules)
Source: Molecules - April 13, 2024 Category: Chemistry Authors: Rosanna Mallamaci Debora Musar ò Marco Greco Antonello Caponio Stefano Castellani Anas Munir Lorenzo Guerra Marina Damato Giuseppe Fracchiolla Chiara Coppola Rosa Angela Cardone Mehdi Rashidi Roberta Tardugno Sara Sergio Adriana Trapani Michele Maffia Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1771: Synthesis of Sucrose-Mimicking Disaccharide by Intramolecular Aglycone Delivery
Yoichi Takeda
Rare sugars are known for their ability to suppress postprandial blood glucose levels. Therefore, oligosaccharides and disaccharides derived from rare sugars could potentially serve as functional sweeteners. A disaccharide [α-d-allopyranosyl-(1→2)-β-d-psicofuranoside] mimicking sucrose was synthesized from rare monosaccharides D-allose and D-psicose. Glycosylation using the intermolecular aglycon delivery (IAD) method was employed to selectively form 1,2-cis α-glycosidic linkages of the allopyranose residues. Moreover, β-selective psicofur...
Source: Molecules - April 13, 2024 Category: Chemistry Authors: Kanae Sano Akihiro Ishiwata Hiroto Takamori Takashi Kikuma Katsunori Tanaka Yukishige Ito Yoichi Takeda Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1772: QSAR Study, Molecular Docking and Molecular Dynamic Simulation of Aurora Kinase Inhibitors Derived from Imidazo[4,5-b]pyridine Derivatives
In this study, HQSAR, CoMFA, CoMSIA and TopomerCoMFA methods are used to establish models of 65 imidazo[4,5-b]pyridine derivatives to explore the quantitative structure-activity relationship between their anticancer activities and molecular conformations. The results show that the cross-validation coefficients q2 of HQSAR, CoMFA, CoMSIA and TopomerCoMFA are 0.892, 0.866, 0.877 and 0.905, respectively. The non-cross-validation coefficients r2 are 0.948, 0.983, 0.995 and 0.971, respectively. The externally validated complex correlation coefficients r2pred of external validation are 0.814, 0.829, 0.758 and 0.855, respectively...
Source: Molecules - April 13, 2024 Category: Chemistry Authors: Yang-Yang Tian Jian-Bo Tong Yuan Liu Yu Tian Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1776: The Development of Aptamer-Based Gold Nanoparticle Lateral Flow Test Strips for the Detection of SARS-CoV-2 S Proteins on the Surface of Cold-Chain Food Packaging
In this study, an aptamer-based colloidal gold nanoparticle lateral flow test strip was well developed to realize the visual detection of wild-type SARS-CoV-2 spike proteins (SPs) and multiple variants. Under the optimal reaction conditions, a low detection limit of SARS-CoV-2 S proteins of 0.68 nM was acquired, and the actual detection recovery was 83.3% to 108.8% for real-world samples. This suggests a potential tool for the prompt detection of SARS-CoV-2 with good sensitivity and accuracy, and a new method for the development of alternative antibody test strips for the detection of other viral targets. (Source: Molecules)
Source: Molecules - April 13, 2024 Category: Chemistry Authors: Xiaotong Li Jiachen Wang Ge Yang Xiaona Fang Lianhui Zhao Zhaofeng Luo Yiyang Dong Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1756: Four New Polyprenylated Acylphloroglucinols from Hypericum perforatum L.
Jinming Gao
Hyperforatums A–D (1–4), four new polyprenylated acylphloroglucinols, together with 13 known compounds were isolated and identified from the aerial parts of Hypericum perforatum L. (St. John’s wort). Their structures were confirmed with a comprehensive analysis comprising spectroscopic methods, including 1D and 2D NMR, HRESIMS, and electronic circular dichroism (ECD) calculations. Hyperforatum A featured an unusual chromene-1,4-dione bicyclic system, and hyperforatums B and C were two rare monocyclic PPAPs with five-membered furanone cores. Compound 1 exhibited a mo...
Source: Molecules - April 12, 2024 Category: Chemistry Authors: Xiaoying Wang Wuyang Liu Sheng Chen Yueshan Gao Junmian Tian Jinming Gao Tags: Article Source Type: research
Molecules, Vol. 29, Pages 1757: Wondrous Yellow Molecule: Are Hydrogels a Successful Strategy to Overcome the Limitations of Curcumin?
ewska
Curcumin is a natural compound with a great pharmaceutical potential that involves anticancer, anti-inflammatory, antioxidant, and neuroprotective activity. Unfortunately, its low bioavailability, instability, and poor water solubility significantly deteriorate its clinical use. Many attempts have been made to overcome this issue, and encapsulating curcumin in a hydrogel matrix may improve those properties. Hydrogel formulation is used in many drug delivery forms, including classic types and novel forms such as self-assembly systems or responsive to external factors. Reviewed studies confirmed better properties o...
Source: Molecules - April 12, 2024 Category: Chemistry Authors: Magdalena Stachowiak Dariusz T. Mlynarczyk Jolanta Dlugaszewska Tags: Review Source Type: research
