Results 21 to 30 of about 21,527 (243)

Pyrenosetins A–C, New Decalinoylspirotetramic Acid Derivatives Isolated by Bioactivity-Based Molecular Networking from the Seaweed-Derived Fungus Pyrenochaetopsis sp. FVE-001

Marine Drugs, 2020
Marine algae represent a prolific source of filamentous fungi for bioprospecting. In continuation of our search for new anticancer leads from fungi derived from the brown alga Fucus vesiculosus, an endophytic Pyrenochaetopsis sp. FVE-001 was selected for
Bicheng Fan, Pradeep Dewapriya, Fengjie Li, Martina Blümel, Deniz Tasdemir   +4 more
doaj   +1 more source

Datasets comprising the quality validations of simulated protein-ligand complexes and SYBYL docking scores of bioactive natural compounds as inhibitors of Mycobacterium tuberculosis protein-targets

Data in Brief, 2022
Les scores d'amarrage et les paramètres de simulation pour étudier la puissance des composés naturels contre les cibles protéiques de Mycobacterium tuberculosis (Mtb) ont été récupérés par amarrage moléculaire et investigation structurelle in-silico.
Sravan Kumar Miryala, Soumya Basu, Aniket Naha, Reetika Debroy, Sudha Ramaiah, Anand Anbarasu, Saravanan Natarajan   +6 more
openaire   +3 more sources

Molecular docking, PASS analysis, bioactivity score prediction, synthesis, characterization and biological activity evaluation of a functionalized 2-butanone thiosemicarbazone ligand and its complexes [PDF]

Journal of Chemical Biology, 2017
2-Butanone thiosemicarbazone ligand was prepared by condensation reaction between thiosemicarbazide and butanone. The ligand was characterized by 1H NMR, 13C NMR, FT-IR, mass spectrometry and UV spectroscopic studies. Docking studies were performed to study inhibitory action against topoisomerase II (Topo II) and ribonucleoside diphosphate reductase ...
Tahmeena, Khan, Shalini, Dixit, Rumana, Ahmad, Saman, Raza, Iqbal, Azad, Seema, Joshi, Abdul Rahman, Khan   +6 more
openaire   +2 more sources

Study of Selected Flavonoid Structures and Their Potential Activity as Breast Anticancer Agents

Cancer Informatics, 2021
Flavonoids contain pharmacological effects that help to protect cells from damage. However, the anticancer activity of flavonoids is related to their modulation of signal transduction pathways within cancer cells.
Mohammed Hadi Ali Al-Jumaili, Muqdad Khairi Yahya Al hdeethi   +1 more
doaj   +1 more source

A Comprehensive In Silico Exploration of Pharmacological Properties, Bioactivities, Molecular Docking, and Anticancer Potential of Vieloplain F from Xylopia vielana Targeting B-Raf Kinase

Molecules, 2022
Compounds derived from plants have several anticancer properties. In the current study, one guaiane-type sesquiterpene dimer, vieloplain F, isolated from Xylopia vielana species, was tested against B-Raf kinase protein (PDB: 3OG7), a potent target for ...
Syed Shams ul Hassan, Syed Qamar Abbas, Fawad Ali, Muhammad Ishaq, Iqra Bano, Mubashir Hassan, Hui-Zi Jin, Simona G. Bungau   +7 more
doaj   +1 more source

Adjustment of the SMART risk score by bioactive adrenomedullin enables a more accurate prediction of mortality in patients with ASCVD

Atherosclerosis
Published by Elsevier Science, Amsterdam [u.a.]
Berkan Kurt, Matthias Rau, Oliver Hartmann, Andreas Bergmann, Martin Reugels, Susanne Just, Florian A. Wenzl, Julia Moellmann, Jens Spießhöfer, Andrea Milzi, Kinan Kneizeh, Kirsten Thiele, Mathias Hohl, Simina-Ramona Selejan, Emiel P.C. van der Vorst, Edgar Dahl, Jörg Schröder, Thomas F. Lüscher, Nikolaus Marx, Michael Lehrke, Florian Kahles   +20 more
openaire   +4 more sources

SMARTDock: A toolkit for the automated development of target-specific scoring functions using bioactivity data

Journal of Chemical Information and Modeling
Molecular docking has become an essential tool in the early stages of structure-based drug discovery, enabling rapid virtual screening of large compound libraries against biological targets. However, the accuracy of binder selection is often limited by the available scoring functions.
Felipe Victoria-Muñoz, Norberto Sanchez-Cruz, Oliver Koch   +2 more
openaire   +2 more sources

Facilitated Visual Interpretation of Scores in Principal Component Analysis by Bioactivity-Labeling of 1H-NMR Spectra—Metabolomics Investigation and Identification of a New α-Glucosidase Inhibitor in Radix Astragali [PDF]

Molecules, 2017
Radix Astragali is a component of several traditional medicines used for the treatment of type 2 diabetes in China. Radix Astragali is known to contain isoflavones, which inhibit α-glucosidase in the small intestines, and thus lowers the blood glucose levels.
Yueqiu Liu, Nils Nyberg, Anna Jäger, Dan Staerk   +3 more
openaire   +5 more sources

Toxicology of respiratory system: Profiling chemicals in PM10 for molecular targets and adverse outcomes

Environment International, 2022
Numerous studies have shown that the increasing trend of respiratory diseases have been closely associated with the endogenous toxic chemicals (polycyclic aromatic hydrocarbons, heavy metal ions, etc.) in PM10.
Junyu Wang, Yixia Zhang, Zhijun Zhang, Wancong Yu, Ang Li, Xin Gao, Danyu Lv, Huaize Zheng, Xiaohong Kou, Zhaohui Xue   +9 more
doaj   +1 more source

Chemical constituents isolated from the aerial parts of Helleborus cyclophyllus (A. Braun) Boiss. (Ranunculaceae), evaluation of their antioxidant and anti-inflammatory activity in vitro and virtual screening of molecular properties and bioactivity score

Natural Product Research, 2022
Chemical investigation of ethyl acetate extract from the aerial parts of Helleborus cyclophyllus (A.Braun) Boiss. led to the isolation of ten natural products, and their structures were identified to be: 2-deoxy-D-ribono-1,4-lactone (1), 2-O-feruloyl-L-malate (2), three flavonoids: quercetin 3-O-β-D-galactopyranoside (3), quercetin 3-O-6′′-(3-hydroxy-3-
Olga St, Tsiftsoglou, Michalis K, Stefanakis, Eirini N, Kalpourtzi, Dimitra I, Hadjipavlou-Litina, Diamanto M, Lazari   +4 more
openaire   +2 more sources