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Total 992 results found since Jan 2013.

Molecules, Vol. 27, Pages 5732: New Chemicals Suppressing SARS-CoV-2 Replication in Cell Culture
Vladimir Sulimov Candidates to being inhibitors of the main protease (Mpro) of SARS-CoV-2 were selected from the database of Voronezh State University using molecular modeling. The database contained approximately 19,000 compounds represented by more than 41,000 ligand conformers. These ligands were docked into Mpro using the SOL docking program. For one thousand ligands with best values of the SOL score, the protein–ligand binding enthalpy was calculated by the PM7 quantum-chemical method with the COSMO solvent model. Using the SOL score and the calculated protein–ligand binding enthalpies...
Source: Molecules - September 5, 2022 Category: Chemistry Authors: Alexey Sulimov Ivan Ilin Danil Kutov Khidmet Shikhaliev Dmitriy Shcherbakov Oleg Pyankov Nadezhda Stolpovskaya Svetlana Medvedeva Vladimir Sulimov Tags: Article Source Type: research

Molecules, Vol. 27, Pages 5714: A Branched and Double Alpha-Gal-Bearing Synthetic Neoglycoprotein as a Biomarker for Chagas Disease
onica Suarez Douglas M. Watts Iliana R. Malo Janine M. Ramsey Belkisyolé Alarcón De Noya Oscar Noya Igor C. Almeida Katja Michael Chagas disease (CD) is caused by the parasite Trypanosoma cruzi and affects 6–7 million people worldwide. The diagnosis is still challenging, due to extensive parasite diversity encompassing seven genotypes (TcI-VI and Tcbat) with diverse ecoepidemiological, biological, and pathological traits. Chemotherapeutic intervention is usually effective but associated with severe adverse events. The development of safer, more effective therapies is hampered by the lack o...
Source: Molecules - September 5, 2022 Category: Chemistry Authors: Alba L. Montoya Elisa G. Carvajal Uriel Ortega-Rodriguez Igor L. Estevao Roger A. Ashmus Sohan R. Jankuru Susana Portillo Cameron C. Ellis Colin D. Knight Julio Alonso-Padilla Luis Izquierdo Maria-Jesus Pinazo Joaquim Gascon Veronica Suarez Douglas M. Wat Tags: Article Source Type: research

Molecules, Vol. 27, Pages 5662: Nypa fruticans Frond Waste for Pure Cellulose Utilizing Sulphur-Free and Totally Chlorine-Free Processes
In this study, Nypa fruticans (nipa palm) fronds from agricultural residues were evaluated to produce pure cellulose by combining prehydrolysis for 1–3 h at 150 °C, sulfur-free soda cooking for 1–1.5 h at 160 °C with 13–25% active alkali (AA), 0.1% soluble anthraquinone (SAQ) catalyst, and three-stage totally chlorine-free (TCF) bleaching, namely oxygen, peroxymonosulfuric acid, and alkaline hydrogen peroxide stages. The optimal conditions were 3 h prehydrolysis and 1.5 h cooking with 20% AA. Soda cooking with SAQ was better than the kraft and soda process w...
Source: Molecules - September 2, 2022 Category: Chemistry Authors: Evelyn Sunarno David Andrio Azka Aman Hiroshi Ohi Tags: Article Source Type: research

Molecules, Vol. 27, Pages 5648: Drugs That Changed Society: Microtubule-Targeting Agents Belonging to Taxanoids, Macrolides and Non-Ribosomal Peptides
During a screening performed by the National Cancer Institute in the 1960s, the terpenoid paclitaxel was discovered. Paclitaxel expanded the treatment options for breast, lung, prostate and ovarian cancer. Paclitaxel is only present in minute amounts in the bark of Taxia brevifolia. A sustainable supply was ensured with a culture developed from Taxus chinensis, or with semi-synthesis from other taxanes. Paclitaxel is marketed under the name Taxol. An intermediate from the semi-synthesis docetaxel is also used as a drug and marketed as Taxotere. O-Methylated docetaxel is used for treatment of some paclitaxel-resistant ...
Source: Molecules - September 1, 2022 Category: Chemistry Authors: S øren Brøgger Christensen Tags: Review Source Type: research

Molecules, Vol. 27, Pages 5616: Apoptotic and Cell Cycle Effects of Triterpenes Isolated from Phoradendron wattii on Leukemia Cell Lines
oo-Puc Current antineoplastic agents present multiple disadvantages, driving an ongoing search for new and better compounds. Four lupane-type triterpenes, 3α,24-dihydroxylup-20(29)-en-28-oic acid (1), 3α,23-dihydroxy-30-oxo-lup-20(29)-en-28-oic acid (2), 3α,23-O-isopropylidenyl-3α,23-dihydroxylup-20(29)-en-28-oic acid (3), and 3α,23-dihydroxylup-20(29)-en-28-oic acid (4), previously isolated from Phoradendron wattii, were evaluated on two cell lines of chronic (K562) and acute (HL60) myeloid leukemia. Compounds 1, 2, and 4 decreased cell viability an...
Source: Molecules - August 31, 2022 Category: Chemistry Authors: L ía S. Valencia-Chan Dafn é Moreno-Lorenzana Jimmy Josu é Ceballos-Cruz Sergio R. Peraza-S ánchez Antonieta Ch ávez-González Rosa E. Moo-Puc Tags: Article Source Type: research

Molecules, Vol. 27, Pages 5626: Synthesis, Leishmanicidal, Trypanocidal, Antiproliferative Assay and Apoptotic Induction of (2-Phenoxypyridin-3-yl)naphthalene-1(2H)-one Derivatives
Yonathan Parra Jorge Ángel Hegira Ramírez Jaime E. Charris The coexistence of leishmaniasis, Chagas disease, and neoplasia in endemic areas has been extensively documented. The use of common drugs in the treatment of these pathologies invites us to search for new molecules with these characteristics. In this research, we report 16 synthetic chalcone derivatives that were investigated for leishmanicidal and trypanocidal activities as well as for antiproliferative potential on eight human cancers and two nontumor cell lines. The final compounds 8–23 were obtained using the classical base-catalyze...
Source: Molecules - August 31, 2022 Category: Chemistry Authors: Zuleima Blanco Esteban Fernandez-Moreira Michael R. Mijares Carmen Celis Gricelis Mart ínez Juan B. De Sanctis So ňa Gurská Petr D žubák Mari án Hajdůch Ali Mijoba Yael Garc ía Xen ón Serrano Nahum Herrera Jhonny Correa-Abril Yonathan Parra Jorge Tags: Article Source Type: research

Molecules, Vol. 27, Pages 5574: Crystal Structure of Human CD47 in Complex with Engineered SIRP & alpha;.D1(N80A)
Conclusion: Our data demonstrated crystal structure of the IMM01/CD47 complex and provides a structural basis for the structural binding interface and future clinical applications.
Source: Molecules - August 30, 2022 Category: Chemistry Authors: Jifeng Yu Song Li Dianze Chen Dandan Liu Huiqin Guo Chunmei Yang Wei Zhang Li Zhang Gui Zhao Xiaoping Tu Liang Peng Sijin Liu Xing Bai Yongping Song Zhongxing Jiang Ruliang Zhang Wenzhi Tian Tags: Article Source Type: research

Molecules, Vol. 27, Pages 5570: Synthesis and Antifungal Activity of Chimonanthus praecox Derivatives
aojun Zheng To search for efficient agricultural antifungal lead compounds, 39 Chimonanthus praecox derivatives were designed, synthesized, and evaluated for their antifungal activities. The structures of target compounds were fully characterized by 1H NMR, 13C NMR, and MS spectra. The preliminary bioassays revealed that some compounds exhibited excellent antifungal activities in vitro. For example, the minimum inhibitory concentration (MIC) of compound b15 against Phytophthora infestans was 1.95 µg mL−1, and the minimum inhibitory concentration (MIC) of compound b17 against Sclerotinia scle...
Source: Molecules - August 30, 2022 Category: Chemistry Authors: Jinfeng Chen Yimou Yang Yujie Zhou Yang Wei Rui Zhu Shaojun Zheng Tags: Article Source Type: research

Molecules, Vol. 27, Pages 5556: Sophorolipids & mdash;Bio-Based Antimicrobial Formulating Agents for Applications in Food and Health
This study aims to examine current research trends of sophorolipids and evaluate their applications in food and health. A literature search was conducted using different research databases including PubMed, ScienceDirect, EBSCOhost, and Wiley Online Library to identify studies on the fundamental mechanisms of sophorolipids and their applications in food and health. Studies have shown that various structural forms of sophorolipids exhibit different biological and physicochemical properties. Sophorolipids represent one of the most attractive biosurfactants in the industry due to their antimicrobial action against both Gram-p...
Source: Molecules - August 29, 2022 Category: Chemistry Authors: Wei Yan Cho Jeck Fei Ng Wei Hsum Yap Bey Hing Goh Tags: Review Source Type: research

Molecules, Vol. 27, Pages 5519: Three New Xanthones from Hypericum scabrum and Their Quorum Sensing Inhibitory Activities against Chromobacterium violaceum
g-Bo Zhou Quorum sensing (QS) plays an important role in the production of virulence factors and pathogenicity in pathogenic bacteria and is, therefore, a hopeful target to fight against bacterial infections. During our search for natural QS inhibitors, two new xanthonolignoids (1 and 2), each existing as a racemic mixture, one new simple oxygenated xanthone (7), and eight known analogs (3–6, 8–11) were isolated from Hypericum scabrum Linn. Chiral separation of 1 yielded a pair of enantiomers 1a and 1b. The structures of these compounds were elucidated by spectroscopic analysis and ECD (elec...
Source: Molecules - August 27, 2022 Category: Chemistry Authors: Li-Ping Teng Hong Zeng Cai-Yan Yang He-Bin Wang Zhong-Bo Zhou Tags: Article Source Type: research

Molecules, Vol. 27, Pages 5429: Radionuclides for Targeted Therapy: Physical Properties
isrud A search in PubMed revealed that 72 radionuclides have been considered for molecular or functional targeted radionuclide therapy. As radionuclide therapies increase in number and variations, it is important to understand the role of the radionuclide and the various characteristics that can render it either useful or useless. This review focuses on the physical characteristics of radionuclides that are relevant for radionuclide therapy, such as linear energy transfer, relative biological effectiveness, range, half-life, imaging properties, and radiation protection considerations. All these properties vary consider...
Source: Molecules - August 25, 2022 Category: Chemistry Authors: Caroline Stokke Monika Kvassheim Johan Blakkisrud Tags: Review Source Type: research

Molecules, Vol. 27, Pages 5400: In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes
s Horvath Gilles Marcou Sergey V. Ryabukhin Alexandre Varnek New models for ACE2 receptor binding, based on QSAR and docking algorithms were developed, using XRD structural data and ChEMBL 26 database hits as training sets. The selectivity of the potential ACE2-binding ligands towards Neprilysin (NEP) and ACE was evaluated. The Enamine screening collection (3.2 million compounds) was virtually screened according to the above models, in order to find possible ACE2-chemical probes, useful for the study of SARS-CoV2-induced neurological disorders. An enzymology inhibition assay for ACE2 was optimized, and the combin...
Source: Molecules - August 24, 2022 Category: Chemistry Authors: Alexey V. Rayevsky Andrii S. Poturai Iryna O. Kravets Alexander E. Pashenko Tatiana A. Borisova Ganna M. Tolstanova Dmitriy M. Volochnyuk Petro O. Borysko Olga B. Vadzyuk Diana O. Alieksieieva Yuliana Zabolotna Olga Klimchuk Dragos Horvath Gilles Marcou S Tags: Article Source Type: research

Molecules, Vol. 27, Pages 5393: Phytochemical Compounds and Pharmacological Properties of Larrea tridentata
goza-Bastida For centuries, traditional medicine from plants (phytotherapy) was the only treatment for infectious and non-infectious diseases. Although it is still practiced in several countries with excellent therapeutic results, it is frequently underestimated because, unlike Western medicine, it is not based on an empirical scientific foundation. However, interest in the search for plant-based therapeutic resources has been stimulated by disciplines such as phytochemistry and the side effects of conventional pharmacological therapies. For example, Larrea tridentata is a perennial shrub used in traditional medicine i...
Source: Molecules - August 24, 2022 Category: Chemistry Authors: Ana Lizet Morales-Ubaldo Nallely Rivero-Perez Benjam ín Valladares-Carranza Alfredo Madariaga-Navarrete Rosa Isabel Higuera-Piedrahita Luc ía Delgadillo-Ruiz R ómulo Bañuelos-Valenzuela Adrian Zaragoza-Bastida Tags: Review Source Type: research

Molecules, Vol. 27, Pages 5362: Cytoprotective Activity of Newly Synthesized 3-(Arylmethylamino)-6-Methyl-4-Phenylpyridin-2(1H)-Ones Derivatives
V. Kulakov Currently, studies are being conducted on the possible role of the cytoprotective effect of biologically active substances in conditions of cerebral hypoxia or cardiomyopathies. At the same time, oxidative stress is considered one of the important mechanisms of cellular cytotoxicity and a target for the action of cytoprotectors. The aim of this study is to search for derivatives of 3-(arylmethylamino)-6-methyl-4-phenylpyridin-2(1H)-ones. The probability of cytoprotective action was assessed by measuring cell viability using two tests (with neutral red dye and MTT test). It was found that some derivatives of...
Source: Molecules - August 23, 2022 Category: Chemistry Authors: Shynggys Sergazy Zarina Shulgau Aigerim Zhulikeyeva Yerlan Ramankulov Irina V. Palamarchuk Ivan V. Kulakov Tags: Article Source Type: research

Molecules, Vol. 27, Pages 5299: Comparative Investigation of Conventional and Innovative Headspace Extraction Methods to Explore the Volatile Content of Human Milk
This study aimed to devise a simple method to extract a wide range of volatile compounds from small-volume human milk samples. Headspace solid phase micro-extraction (HS-SPME) with a Car/PDMS fiber and dynamic headspace extraction (D-HS) with a Tenax or a trilayer sorbent were tested because of their selective affinity for volatiles. Then, innovative variations of these methods were developed to combine their respective advantages in a one-step extraction: Static headspace with multiple SPME fibers (S-HS-MultiSPME), Dynamic headspace with multiple SPME fibers (D-HS-MultiSPME) and dynamic headspace with multiple SPME fibers...
Source: Molecules - August 20, 2022 Category: Chemistry Authors: Sarah Le Roy Catherine Fillonneau Benoist Schaal Carole Prost Ang élique Villière MILKODOR Consortium Tags: Article Source Type: research