Results 21 to 30 of about 2,447,781 (239)

In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus

Frontiers in Pharmacology, 2022
RNA-dependent RNA polymerase (RdRp) is a potential therapeutic target for the discovery of novel antiviral agents for the treatment of life-threatening infections caused by newly emerged strains of the influenza virus.
Abhishek Ghosh, Parthasarathi Panda, Amit Kumar Halder, Amit Kumar Halder, Maria Natalia D. S. Cordeiro   +4 more
doaj   +1 more source

Design of dual ligands using excessive pharmacophore query alignment : from 7th German Conference on Chemoinformatics: 25 CIC-Workshop Goslar, Germany, 6 - 8 November 2011 [PDF]

, 2012
Dual- or multi-target ligands have gained increased attention in the past years due to several advantages, including more simple pharmacokinetic and phamarcodynamic properties compared to a combined application of several drugs.
Achenbach Janosch, Klingler Franca-Maria, Daniel Moser, Franca-Maria Klingler, Ewgenij Proschak, Proschak, Ewgenij, Buscató, Estel la, Janosch Achenbach, Joanna Wisniewska, Wisniewska, Joanna Marta, la Buscató Estel, Achenbach, Janosch, Hahn, Steffen, Hofmann Bettina, Estel la Buscató, Steffen Hahn, Steinhilber Dieter, Proschak Ewgenij, Hahn Steffen, Dieter Steinhilber, Moser Daniel, Bettina Hofmann, Klingler, Franca-Maria, Hofmann, Bettina, Wisniewska Joanna, Moser, Daniel, Steinhilber, Dieter   +26 more
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Next generation 3D pharmacophore modeling [PDF]

, 2020
3D pharmacophore models are three‐dimensional ensembles of chemically defined interactions of a ligand in its bioactive conformation. They represent an elegant way to decipher chemically encoded ligand information and have therefore become a valuable ...
Noonan, Theresa, Bermudez, Marcel, Schaller, David, Šribar, Dora, Wolber, Gerhard, Pach, Szymon, Machalz, David, Nguyen, Trung Ngoc, Deng, Lihua   +8 more
core   +1 more source

QSAR, pharmacophore modeling and molecular docking studies to identify structural alerts for some nitrogen heterocycles as dual inhibitor of telomerase reverse transcriptase and human telomeric G-quadruplex DNA

Future Journal of Pharmaceutical Sciences, 2021
Background Telomerase reverse transcriptase (TERT) and human telomeric G-quadruplex DNA are amongst the favorable target for researchers to discover novel and more effective anticancer agents.
R. D. Jawarkar, R. L. Bakal, P. N. Khatale, Israa Lewaa, Chetan M. Jain, Jagdish V. Manwar, Minal S. Jaiswal   +6 more
doaj   +1 more source

Revolutionizing antiretroviral therapy for human immunodeficiency virus/AIDS: A computational approach using molecular docking, virtual screening, and 3D pharmacophore building to address therapeutic failure and propose highly effective candidates

International Journal of Immunopathology and Pharmacology, 2023
Objectives: In the context of human immunodeficiency virus (HIV) treatment, the emergence of therapeutic failures with existing antiretroviral drugs presents a significant challenge.
Azzeddine Annan, Noureddine Raiss, El Harti Elmir, Abdelkarim Filali-Maltouf, Leila Medraoui, Hicham Oumzil   +5 more
doaj   +1 more source

Combination of Docking-Based and Pharmacophore-Based Virtual Screening Identifies Novel Agonists That Target the Urotensin Receptor

Molecules, 2022
The urotensin receptor (UT receptor), a G-protein-coupled receptor mediating urotensin-II and urotensin-II-related peptide signaling in the urotensinergic system, has multiple pharmacological activities.
Na Li, Lin Yin, Xi Chen, Jiamin Shang, Meidai Liang, Li Gao, Guifen Qiang, Jie Xia, Guanhua Du, Xiuying Yang   +9 more
doaj   +1 more source

Pharmacophore mapping studies on indolizine derivatives as 15-LOX inhibitors

Bulletin of Faculty of Pharmacy Cairo University, 2015
This investigation analyzes the common chemical features for 15-lipoxygenase (15-LOX) inhibitors to develop ligand-based pharmacophore models for lipoxygenase inhibitory activity.
Vikas Sharma, Vipin Kumar
doaj   +1 more source

Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases

Molecules, 2015
Computational methods are well-established tools in the drug discovery process and can be employed for a variety of tasks. Common applications include lead identification and scaffold hopping, as well as lead optimization by structure-activity ...
Teresa Kaserer, Katharina R. Beck, Muhammad Akram, Alex Odermatt, Daniela Schuster   +4 more
doaj   +1 more source

Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach

Computation, 2020
To date, SARS-CoV-2 infectious disease, named COVID-19 by the World Health Organization (WHO) in February 2020, has caused millions of infections and hundreds of thousands of deaths.
Giulia Culletta, Maria Rita Gulotta, Ugo Perricone, Maria Zappalà, Anna Maria Almerico, Marco Tutone   +5 more
doaj   +1 more source

KNIME pharmacophore nodes

, 2023
<p><a href="https://www.knime.com">KNIME</a> plugin with nodes to convert and align pharmacophores.</p> <p>A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ...
Stefan Verhoeven
core   +1 more source