Results 31 to 40 of about 26,166,385 (205)

Comparative analysis of virtual screening approaches in the search for novel EphA2 receptor antagonists [PDF]

, 2015
The EphA2 receptor and its ephrin-A1 ligand form a key cell communication system, which has been found overexpressed in many cancer types and involved in tumor growth.
PALA, Daniele, Callegari, Donatella, Scalvini, Laura, Mor, Marco, Lodola, Alessio, Donatella Callegari, Pala, Daniela, Incerti, Matteo, Rivara, Silvia, Daniele Pala, Tognolini, Massimiliano, Marco Mor, Massimiliano Tognolini, Laura Scalvini, Matteo Incerti, Silvia Rivara, Alessio Lodola   +16 more
core   +1 more source

Discovery of novel 4-hydroxyquinolines as indoleamine 2, 3-dioxygenase 1 inhibitors by virtual screening

Di-san junyi daxue xuebao, 2019
Objective To discover novel indoleamine 2, 3-dioxygenase 1 (IDO1) inhibitors with new scaffold structures by screening ZINC and Chembridge databases using pharmacophore modeling and molecular docking.
ZHANG Yuping, SHAN Changyu, GUO Haiqiong
doaj   +1 more source

Identification of Potent and Selective JAK1 Lead Compounds Through Ligand-Based Drug Design Approaches

Frontiers in Pharmacology, 2022
JAK1 plays a significant role in the intracellular signaling by interacting with cytokine receptors in different types of cells and is linked to the pathogenesis of various cancers and in the pathology of the immune system.
Sathya Babu, Santhosh Kumar Nagarajan, Sruthy Sathish, Vir Singh Negi, Honglae Sohn, Thirumurthy Madhavan   +5 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, Weisel, Martin, Y Tanrikulu, G Schneider, Tanrikulu, Yusuf, M Weisel, Schneider, Gisbert (Prof. Dr.), M Löwer   +7 more
core   +1 more source

Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]

, 2011
Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo, Tim Geppert, Schneider, Petra, Gisbert Schneider, Wang, Quan, Matthias Rupp, Kerstin Birod, Birod, Kerstin, Schneider Petra, Quan Wang, Birod Kerstin, Schneider, Gisbert, Petra Schneider, Rupp, Matthias, Wang Quan, Angioni Carlo, Rupp Matthias, Geppert, Tim, Angioni, Carlo Federico, Geppert Tim, Grösch Sabine, Grösch, Sabine, Carlo Angioni, Schneider, Gisbert (Prof. Dr.), Sabine Grösch, Schneider Gisbert   +25 more
core   +2 more sources

Pharmacophore-based virtual screening, molecular docking, and molecular dynamics studies for the discovery of novel FLT3 inhibitors

, 2022
FLT3 is considered a potential target of acute myeloid leukemia therapy. In this study, we applied a computer-aided methodology unifying molecular docking and pharmacophore screening to identify potent inhibitors against FLT3.
Souad Elkhattabi (13802147), Mebarka Ouassaf (10715532), Salah Belaidi (10715529), Ossama Daoui (13802144), Samir Chtita (9354361), Sarfaraz Alam (462713)   +5 more
core   +1 more source

AMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation, and ADME studies [PDF]

, 2021
PICK1 (Protein interacting with C kinase-1) plays a key role in the regulation of intracellular trafficking of AMPA GluA2 subunit that is linked with synaptic plasticity. PICK1 is a scaffolding protein and binds numerous proteins through its PDZ domain.
Pravin B., Prajapati, Ranjan, Pal, Shravan B., Rathod, Mohmedyasin F., Mansuri   +3 more
core   +1 more source

Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches

Molecules, 2020
Adenosine Receptor Type 2A (A2AAR) plays a role in important processes, such as anti-inflammatory ones. In this way, the present work aimed to search for compounds by pharmacophore-based virtual screening.
Kelton L. B. dos Santos, Jorddy N. Cruz, Luciane B. Silva, Ryan S. Ramos, Moysés F. A. Neto, Cleison C. Lobato, Sirlene S. B. Ota, Franco H. A. Leite, Rosivaldo S. Borges, Carlos H. T. P. da Silva, Joaquín M. Campos, Cleydson B. R. Santos   +11 more
doaj   +1 more source

In Silico Identification of Lead Compounds for Pseudomonas Aeruginosa PqsA Enzyme: Computational Study to Block Biofilm Formation

Biomedicines, 2023
Pseudomonas aeruginosa is an opportunistic Gram-negative bacterium implicated in acute and chronic nosocomial infections and a leading cause of patient mortality.
Muhammad Shahab, Muhammad Danial, Taimur Khan, Chaoqun Liang, Xiuyuan Duan, Daixi Wang, Hanzi Gao, Guojun Zheng   +7 more
doaj   +1 more source

Bioinformatics: A rational combine approach used for the identification and in-vitro activity evaluation of potent β-Glucuronidase inhibitors.

PLoS ONE, 2018
Identification of hotspot drug-receptor interactions through in-silico prediction methods (Pharmacophore mapping, virtual screening, 3DQSAR, etc), is considered as a key approach in drug designing and development process.
Maria Yousuf, Nimra Naveed Shaikh, Zaheer Ul-Haq, M Iqbal Choudhary   +3 more
doaj   +1 more source