Results 11 to 20 of about 55,819 (261)

A combination of receptor-based pharmacophore modeling & QM techniques for identification of human chymase inhibitors. [PDF]

PLoS ONE, 2013
Inhibition of chymase is likely to divulge therapeutic ways for the treatment of cardiovascular diseases, and fibrotic disorders. To find novel and potent chymase inhibitors and to provide a new idea for drug design, we used both ligand-based and ...
Mahreen Arooj, Sugunadevi Sakkiah, Songmi Kim, Venkatesh Arulalapperumal, Keun Woo Lee   +4 more
doaj   +1 more source

In Silico Design and Selection of New Tetrahydroisoquinoline-Based CD44 Antagonist Candidates

Molecules, 2021
CD44 promotes metastasis, chemoresistance, and stemness in different types of cancer and is a target for the development of new anti-cancer therapies. All CD44 isoforms share a common N-terminal domain that binds to hyaluronic acid (HA).
Angel J. Ruiz-Moreno, Atilio Reyes-Romero, Alexander Dömling, Marco A. Velasco-Velázquez   +3 more
doaj   +1 more source

Structure-based discovery of fiber-binding compounds that reduce the cytotoxicity of amyloid beta. [PDF]

, 2013
Amyloid protein aggregates are associated with dozens of devastating diseases including Alzheimer's, Parkinson's, ALS, and diabetes type 2. While structure-based discovery of compounds has been effective in combating numerous infectious and metabolic ...
Eisenberg, David S, Hughes, Michael P, Jiang, Lin, Landau, Meytal, Leibly, David, Liu, Cong, Zhao, Minglei   +6 more
core   +1 more source

Identification of 3-((1-(Benzyl(2-hydroxy-2-phenylethyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamoyl)pyrazine-2-carboxylic Acid as a Potential Inhibitor of Non-Nucleosidase Reverse Transcriptase Inhibitors through InSilico Ligand- and Structure-Based Approaches

Molecules, 2021
Non-nucleosidase reverse transcriptase inhibitors (NNRTIs) are highly promising agents for use in highly effective antiretroviral therapy. We implemented a rational approach for the identification of promising NNRTIs based on the validated ligand- and ...
Deepti Mathpal, Tahani M. Almeleebia, Kholoud M. Alshahrani, Mohammad Y. Alshahrani, Irfan Ahmad, Mohammed Asiri, Mehnaz Kamal, Talha Jawaid, Swayam Prakash Srivastava, Mohd Saeed, Vishal M. Balaramnavar   +10 more
doaj   +1 more source

Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands [PDF]

, 2019
In this study, we report a ligand-guided homology modeling approach allowing the analysis of relevant binding site residue conformations and the identification of two novel histamine H3 receptor ligands with binding affinity in the nanomolar range.
Hagenow, Stefanie, Schaller, David, Stark, Holger, Wolber, Gerhard   +3 more
core   +2 more sources

In Silico and In Vitro Identification of 1,8-Dihydroxy-4,5-dinitroanthraquinone as a New Antibacterial Agent against Staphylococcus aureus and Enterococcus faecalis

Molecules, 2023
Increasing rates of bacterial resistance to antibiotics are a growing concern worldwide. The search for potential new antibiotics has included several natural products such as anthraquinones.
Juliana Amorim, Viviana Vásquez, Andrea Cabrera, Maritza Martínez, Juan Carpio   +4 more
doaj   +1 more source

Fuzzy virtual ligands for virtual screening [PDF]

, 2009
A new method to bridge the gap between ligand and receptor-based methods in virtual screening (VS) is presented. We introduce a structure-derived virtual ligand (VL) model as an extension to a previously published pseudo-ligand technique [1]: LIQUID [2 ...
Löwer, Martin, Schneider, Gisbert (Prof. Dr.), Tanrikulu, Yusuf, Weisel, Martin   +3 more
core   +1 more source

Pharmacophore Models Derived from Molecular Dynamics Simulations of Protein-Ligand Complexes: A Case Study

Natural Product Communications, 2016
A single, merged pharmacophore hypothesis is derived combining 2000 pharmacophore models obtained during a 20 ns molecular dynamics simulation of a protein-ligand complex with one pharmacophore model derived from the initial PDB structure.
Marcus Wieder, Ugo Perricone, Thomas Seidel, Thierry Langer   +3 more
doaj   +1 more source

Pharmacophore mapping: Prediction of BCR–ABL kinase inhibitory activity of α-benzylthio chalcones

Bulletin of Faculty of Pharmacy Cairo University, 2014
In this investigation, 3D pharmacophore modeling studies were performed on a diverse set of 33 α-benzylthio chalcone derivatives that demonstrate anticancer activity by blocking BCR–ABL phosphorylation in leukemic cells.
Richa Bajaj, Vikas Sharma, Vipin Kumar
doaj   +1 more source

Structural Basis for PPARs Activation by The Dual PPARα/γ Agonist Sanguinarine: A Unique Mode of Ligand Recognition

Molecules, 2021
Peroxisome proliferator-activated receptors (PPARs) play crucial roles in glucose and lipid metabolism and inflammation. Sanguinarine is a natural product that is isolated from Sanguinaria Canadensis, a potential therapeutic agent for intervention in ...
Siyu Tian, Rui Wang, Shuming Chen, Jialing He, Weili Zheng, Yong Li   +5 more
doaj   +1 more source