Results 31 to 40 of about 36,254 (282)

Pharmacophore-based virtual screening of commercial databases against β-secretase 1 for drug development against Alzheimer's disease. [PDF]

Front Chem
Han X, Guo K.
europepmc   +3 more sources

Novel Scaffolds for Modulation of NOD2 Identified by Pharmacophore-Based Virtual Screening. [PDF]

Biomolecules, 2022
Nucleotide-binding oligomerization domain-containing protein 2 (NOD2) is an innate immune pattern recognition receptor responsible for the recognition of bacterial peptidoglycan fragments. Given its central role in the formation of innate and adaptive immune responses, NOD2 represents a valuable target for modulation with agonists and antagonists.
Guzelj S, Tomašič T, Jakopin Ž.
europepmc   +5 more sources

Identification of NS2B-NS3 Protease Inhibitors for Therapeutic Application in ZIKV Infection: A Pharmacophore-Based High-Throughput Virtual Screening and MD Simulations Approaches

Vaccines, 2023
Zika virus (ZIKV) pandemic and its implication in congenital malformations and severe neurological disorders had created serious threats to global health.
H. M. Rehman, M. Sajjad, Muhammad Akhtar Ali, Roquyya Gul, Muhammad Irfan, Muhammad Naveed, M. Bhinder, M. U. Ghani, Nadia Hussain, Amira S. A. Said, Amal H I Al Haddad, M. Saleem   +11 more
semanticscholar   +1 more source

Identifying Novel ATX Inhibitors via Combinatory Virtual Screening Using Crystallography-Derived Pharmacophore Modelling, Docking Study, and QSAR Analysis

Molecules, 2020
Autotaxin (ATX) is considered as an interesting drug target for the therapy of several diseases. The goal of the research was to detect new ATX inhibitors which have novel scaffolds by using virtual screening.
Ji-Xia Ren, Rui-Tao Zhang, Hui Zhang
doaj   +1 more source

Evolutionary chemical binding similarity approach integrated with 3D-QSAR method for effective virtual screening

BMC Bioinformatics, 2020
Background Despite continued efforts using chemical similarity methods in virtual screening, currently developed approaches suffer from time-consuming multistep procedures and low success rates.
Prasannavenkatesh Durai, Young-Joon Ko, Cheol-Ho Pan, Keunwan Park   +3 more
doaj   +1 more source

Photovoltaphores: pharmacophore models for identifying metal-free dyes for dye-sensitized solar cells

npj Computational Materials, 2022
Dye-sensitized solar cells (DSSCs) are cost-effective, sustainable, and versatile electricity producers, allowing them to be incorporated into a variety of devices.
Hadar Binyamin, Hanoch Senderowitz
doaj   +1 more source

Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets [PDF]

Acta Pharmacologica Sinica, 2009
This study was conducted to compare the efficiencies of two virtual screening approaches, pharmacophore-based virtual screening (PBVS) and docking-based virtual screening (DBVS) methods.All virtual screens were performed on two data sets of small molecules with both actives and decoys against eight structurally diverse protein targets, namely ...
Zhi, Chen, Hong-lin, Li, Qi-jun, Zhang, Xiao-guang, Bao, Kun-qian, Yu, Xiao-min, Luo, Wei-liang, Zhu, Hua-liang, Jiang   +7 more
openaire   +2 more sources

Selection of Efficient Inhibitors for Caspas-9 according to Structure-Based Pharmacophore Screening Strategy and Molecular Dynamics Simulations

Trends in Peptide and Protein Sciences, 2020
Caspases are enzymes which are the main pathways for apoptosis. Any irregulation in their functions causes increase or decrease in cell death, which result in autoimmune disease or cancer, respectively.
Samira Ansari, Ali Naghi Kamali, Kowsar Bagherzadeh, Masoud Amanlou, Sajjad Aghabalazadeh   +4 more
doaj   +1 more source

Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products

Marine Drugs, 2021
Background: In the past decade, several antibodies directed against the PD-1/PD-L1 interaction have been approved. However, therapeutic antibodies also exhibit some shortcomings. Using small molecules to regulate the PD-1/PD-L1 pathway may be another way
Lianxiang Luo, Ai Zhong, Qu Wang, Tongyu Zheng   +3 more
doaj   +1 more source

Computer-aided drug design for virtual-screening and active-predicting of main protease (Mpro) inhibitors against SARS-CoV-2

Frontiers in Pharmacology, 2023
Introduction: SARS-CoV-2 is a novel coronavirus with highly contagious and has posed a significant threat to global public health. The main protease (Mpro) is a promising target for antiviral drugs against SARS-CoV-2.Methods: In this study, we have used ...
Renhui Dai, Hongwei Gao, Ruiling Su
doaj   +1 more source