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Total 1038 results found since Jan 2013.

Molecules, Vol. 27, Pages 4240: Ziziphus nummularia: A Comprehensive Review of Its Phytochemical Constituents and Pharmacological Properties
Conclusion: Research into the phytochemical and pharmacological properties of Z. nummularia has demonstrated that this plant is a rich source of novel bioactive compounds. So far, Z. nummularia has shown a varied pharmacological profile (antioxidant, anticancer, anti-inflammatory, and cardioprotective), warranting further research to uncover the therapeutic potential of the bioactives of this plant. Taken together, Z. nummularia may represent a new potential target for the discovery of new drug leads.
Source: Molecules - June 30, 2022 Category: Chemistry Authors: Joelle Mesmar Rola Abdallah Adnan Badran Marc Maresca Abdullah Shaito Elias Baydoun Tags: Review Source Type: research

Molecules, Vol. 27, Pages 4213: Catalytic Performance of Immobilized Sulfuric Acid on Silica Gel for N-Formylation of Amines with Triethyl Orthoformate
rause In the search for convenient, green, and practical catalytic methods for the current interest in organic synthesis, a simple, green, and highly efficient protocol for N-formylation of various amines was carried out in the presence of immobilized sulfuric acid on silica gel (H2SO4–SiO2). All reactions were performed in refluxing triethyl orthoformate (65 °C). The product formamides were obtained with high-to-excellent yields within 4 min to 2 h. The current approach is advantageous, due to its short reaction time and high yields. The catalyst is recyclable with no significant loss in catalytic efficiency.
Source: Molecules - June 30, 2022 Category: Chemistry Authors: Sodeeq Aderotimi Salami Xavier Siwe-Noundou Rui W. M. Krause Tags: Article Source Type: research

Molecules, Vol. 27, Pages 4210: In Silico Screening of Novel TMPRSS2 Inhibitors for Treatment of COVID-19
Wang COVID-19, a pandemic caused by the virus SARS-CoV-2, has spread globally, necessitating the search for antiviral compounds. Transmembrane protease serine 2 (TMPRSS2) is a cell surface protease that plays an essential role in SARS-CoV-2 infection. Therefore, researchers are searching for TMPRSS2 inhibitors that can be used for the treatment of COVID-19. As such, in this study, based on the crystal structure, we targeted the active site of TMPRSS2 for virtual screening of compounds in the FDA database. Then, we screened lumacaftor and ergotamine, which showed strong binding ability, using 100 ns molecular dynamics ...
Source: Molecules - June 30, 2022 Category: Chemistry Authors: Shuo Wang Xuexun Fang Ye Wang Tags: Article Source Type: research

Molecules, Vol. 27, Pages 4141: Conversion of Natural Narciclasine to Its C-1 and C-6 Derivatives and Their Antitumor Activity Evaluation: Some Unusual Chemistry of Narciclasine
ko Tomas Hudlicky During the search for a general, efficient route toward the synthesis of C-1 analogues of narciclasine, natural narciclasine was protected and converted to its C-1 enol derivative using a novel semi-synthetic route. Attempted conversion of this material to its triflate in order to conduct cross-coupling at C-1 resulted in a triflate at C-6 that was successfully coupled with several functionalities. Four novel compounds were fully deprotected after seven steps and subjected to evaluation for cytotoxic activity against three cancer cell lines. Only one derivative showed moderate activity compared to t...
Source: Molecules - June 28, 2022 Category: Chemistry Authors: Juana Goulart Stollmaier Jared Thomson Mary Ann Endoma-Arias Razvan Simionescu Alexandra Vernaza Nakya Mesa-Diaz Mitchell Smith Liqin Du Alexander Kornienko Tomas Hudlicky Tags: Article Source Type: research

Molecules, Vol. 27, Pages 4133: Screening an In-House Isoquinoline Alkaloids Library for New Blockers of Voltage-Gated Na+ Channels Using Voltage Sensor Fluorescent Probes: Hits and Biases
Daniel Henrion Pascal Richomme César Mattei Michel De Waard Anne-Marie Le Ray Christian Legros Voltage-gated Na+ (NaV) channels are significant therapeutic targets for the treatment of cardiac and neurological disorders, thus promoting the search for novel NaV channel ligands. With the objective of discovering new blockers of NaV channel ligands, we screened an In-House vegetal alkaloid library using fluorescence cell-based assays. We screened 62 isoquinoline alkaloids (IA) for their ability to decrease the FRET signal of voltage sensor probes (VSP), which were induced by the activation of NaV channels with ...
Source: Molecules - June 28, 2022 Category: Chemistry Authors: Quentin Coquerel Claire Legendre Jacinthe Frangieh Stephan De Waard J érôme Montnach Leos Cmarko Joseph Khoury Charifat Said Hassane Dimitri Br éard Benjamin Siegler Ziad Fajloun Harold De Pomyers Kamel Mabrouk Norbert Weiss Daniel Henrion Pascal Richo Tags: Article Source Type: research

Molecules, Vol. 27, Pages 4118: A Computational Approach Applied to the Study of Potential Allosteric Inhibitors Protease NS2B/NS3 from Dengue Virus
o S. B. Brasil Dengue virus (DENV) is a danger to more than 400 million people in the world, and there is no specific treatment. Thus, there is an urgent need to develop an effective method to combat this pathology. NS2B/NS3 protease is an important biological target due it being necessary for viral replication and the fact that it promotes the spread of the infection. Thus, this study aimed to design DENV NS2B/NS3pro allosteric inhibitors from a matrix compound. The search was conducted using the Swiss Similarity tool. The compounds were subjected to molecular docking calculations, molecular dynamics simulations (MD) ...
Source: Molecules - June 27, 2022 Category: Chemistry Authors: Renato A. da Costa Jo ão A. P. da Rocha Alan S. Pinheiro Andr éia do S. S. da Costa Elaine C. M. da Rocha Rai. C. Silva Arlan da S. Gon çalves Cleydson B. R. Santos Davi do S. B. Brasil Tags: Article Source Type: research

Molecules, Vol. 27, Pages 4091: The Classification of Rice Blast Resistant Seed Based on Ranman Spectroscopy and SVM
i Bo Ma Rice blast is a serious threat to rice yield. Breeding disease-resistant varieties is one of the most economical and effective ways to prevent damage from rice blast. The traditional identification of resistant rice seeds has some shortcoming, such as long possession time, high cost and complex operation. The purpose of this study was to develop an optimal prediction model for determining resistant rice seeds using Ranman spectroscopy. First, the support vector machine (SVM), BP neural network (BP) and probabilistic neural network (PNN) models were initially established on the original spectral data. Second, ...
Source: Molecules - June 25, 2022 Category: Chemistry Authors: Yan He Wei Zhang Yongcai Ma Jinyang Li Bo Ma Tags: Article Source Type: research

Molecules, Vol. 27, Pages 4061: Should We & lsquo;Eat a Rainbow & rsquo;? An Umbrella Review of the Health Effects of Colorful Bioactive Pigments in Fruits and Vegetables
Molecules, Vol. 27, Pages 4061: Should We ‘Eat a Rainbow’? An Umbrella Review of the Health Effects of Colorful Bioactive Pigments in Fruits and Vegetables Molecules doi: 10.3390/molecules27134061 Authors: Michelle Blumfield Hannah Mayr Nienke De Vlieger Kylie Abbott Carlene Starck Flavia Fayet-Moore Skye Marshall Health promotion campaigns have advocated for individuals to ‘eat a rainbow’ of fruits and vegetables (FV). However, the literature has only focused on individual color pigments or individual health outcomes. This umbrella review synthesized the ...
Source: Molecules - June 24, 2022 Category: Chemistry Authors: Michelle Blumfield Hannah Mayr Nienke De Vlieger Kylie Abbott Carlene Starck Flavia Fayet-Moore Skye Marshall Tags: Review Source Type: research

Molecules, Vol. 27, Pages 4020: Design of SARS-CoV-2 Main Protease Inhibitors Using Artificial Intelligence and Molecular Dynamic Simulations
Solov’yov Drug design is a time-consuming and cumbersome process due to the vast search space of drug-like molecules and the difficulty of investigating atomic and electronic interactions. The present paper proposes a computational drug design workflow that combines artificial intelligence (AI) methods, i.e., an evolutionary algorithm and artificial neural network model, and molecular dynamics (MD) simulations to design and evaluate potential drug candidates. For the purpose of illustration, the proposed workflow was applied to design drug candidates against the main protease of severe acute respiratory syndrome cor...
Source: Molecules - June 22, 2022 Category: Chemistry Authors: Lars Elend Luise Jacobsen Tim Cofala Jonas Prellberg Thomas Teusch Oliver Kramer Ilia A. Solov ’yov Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3975: Synthesis, Crystal Structures, Lipophilic Properties and Antimicrobial Activity of 5-Pyridylmethylidene-3-rhodanine-carboxyalkyl Acids Derivatives
aldemar Tejchman The constant increase in the resistance of pathogenic bacteria to the commonly used drugs so far makes it necessary to search for new substances with antibacterial activity. Taking up this challenge, we obtained a series of rhodanine-3-carboxyalkyl acid derivatives containing 2- or 3- or 4-pyridinyl moiety at the C-5 position. These compounds were tested for their antibacterial and antifungal activities. They showed activity against Gram-positive bacteria while they were inactive against Gram-negative bacteria and yeast. In order to explain the relationship between the activity of the compounds and the...
Source: Molecules - June 21, 2022 Category: Chemistry Authors: Ewa Żesławska Robert Zakrzewski Arkadiusz Nowicki Izabela Korona-G łowniak Anton ín Lyčka Agnieszka Kania Krzysztof Kazimierz Zborowski Piotr Suder Agnieszka Sk órska-Stania Waldemar Tejchman Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3888: Discovery of Novel Coumarin Derivatives as Potential Dual Inhibitors against & alpha;-Glucosidase and & alpha;-Amylase for the Management of Post-Prandial Hyperglycemia via Molecular Modelling Approaches
Molecules, Vol. 27, Pages 3888: Discovery of Novel Coumarin Derivatives as Potential Dual Inhibitors against α-Glucosidase and α-Amylase for the Management of Post-Prandial Hyperglycemia via Molecular Modelling Approaches Molecules doi: 10.3390/molecules27123888 Authors: Shashank M. Patil Reshma Mary Martiz A. M. Satish Abdullah M. Shbeer Mohammed Ageel Mohammed Al-Ghorbani Lakshmi Ranganatha V. Saravanan Parameswaran Ramith Ramu Coumarin derivatives are proven for their therapeutic uses in several human diseases and disorders such as inflammation, neurodegenerative disorders, ca...
Source: Molecules - June 17, 2022 Category: Chemistry Authors: Shashank M. Patil Reshma Mary Martiz A. M. Satish Abdullah M. Shbeer Mohammed Ageel Mohammed Al-Ghorbani Lakshmi Ranganatha V. Saravanan Parameswaran Ramith Ramu Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3872: Anticancer Cytotoxic Activity of Bispidine Derivatives Associated with the Increasing Catabolism of Polyamines
i Dmitry D. Zhdanov Polyamine (PA) catabolism is often reduced in cancer cells. The activation of this metabolic pathway produces cytotoxic substances that might cause apoptosis in cancer cells. Chemical compounds able to restore the level of PA catabolism in tumors could become potential antineoplastic agents. The search for activators of PA catabolism among bicyclononan-9-ones is a promising strategy for drug development. The aim of the study was to evaluate the biological activity of new 3,7-diazabicyclo[3.3.1]nonan-9-one derivatives that have antiproliferative properties by accelerating PA catabolism. Eight bispi...
Source: Molecules - June 16, 2022 Category: Chemistry Authors: Ekaterina V. Neborak Altynay B. Kaldybayeva Lylia Bey Aigul Y. Malmakova Anna S. Tveritinova Abdullah Hilal Valentina K. Yu Maria V. Ploskonos Marina V. Komarova Enzo Agostinelli Dmitry D. Zhdanov Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3866: Repositioning of Quinazolinedione-Based Compounds on Soluble Epoxide Hydrolase (sEH) through 3D Structure-Based Pharmacophore Model-Driven Investigation
runo Giuseppe Bifulco The development of new bioactive compounds represents one of the main purposes of the drug discovery process. Various tools can be employed to identify new drug candidates against pharmacologically relevant biological targets, and the search for new approaches and methodologies often represents a critical issue. In this context, in silico drug repositioning procedures are required even more in order to re-evaluate compounds that already showed poor biological results against a specific biological target. 3D structure-based pharmacophoric models, usually built for specific targets to accelerate t...
Source: Molecules - June 16, 2022 Category: Chemistry Authors: Erica Gazzillo Stefania Terracciano Dafne Ruggiero Marianna Potenza Maria Giovanna Chini Gianluigi Lauro Katrin Fischer Robert Klaus Hofstetter Assunta Giordano Oliver Werz Ines Bruno Giuseppe Bifulco Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3825: Discovery of GSK3 & beta; Inhibitors through In Silico Prediction-and-Experiment Cycling Strategy, and Biological Evaluation
In this study, strong inhibitors designed to inhibit the GSK3β enzyme were discovered through SBVS. Our study provides structural insights into the binding mode of the inhibitors for further lead optimization.
Source: Molecules - June 14, 2022 Category: Chemistry Authors: Yuno Lee Sae-Bom Yoon Hyowon Hong Hyun Young Kim Daeyoung Jung Byoung-San Moon Woo-Kyu Park Sunkyung Lee Hyukjin Kwon Jihyeong Park Heeyeong Cho Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3762: In Vitro Phytobiological Investigation of Bioactive Secondary Metabolites from the Malus domestica-Derived Endophytic Fungus Aspergillus tubingensis Strain AN103
In this study, 25 endophytic fungal isolates associated with Malus domestica were isolated, grown, and fermented on a solid rice medium. Subsequently, their ethyl acetate crude extracts were pretested for biological activity. One endophytic fungal isolate demonstrated the highest activity and was chosen for further investigation. Based on its phenotypic, ITS ribosomal gene sequences, and phylogenetic characterization, this isolate was identified as Aspergillus tubingensis strain AN103 with the accession number (KR184138). Chemical investigations of its fermented cultures yielded four compounds: Pyranonigrin A ...
Source: Molecules - June 11, 2022 Category: Chemistry Authors: Hassan Mohamed Weaam Ebrahim Mona El-Neketi Mohamed F. Awad Huaiyuan Zhang Yao Zhang Yuanda Song Tags: Article Source Type: research