Results 41 to 50 of about 13,822,676 (240)

A novel quinazolinone insulin receptor inhibitor and its synergy with an EGFR inhibitor in glucose‐driven glioblastoma

Molecular Oncology, EarlyView.
The novel styrylquinazolinone‐based molecule W1B effectively suppresses glioblastoma by inhibiting IGF1R and EGFR. In high‐glucose microenvironments driving tumor resistance, W1B acts synergistically with the EGFR inhibitor dacomitinib. This combination safely blocks compensatory survival signaling in zebrafish xenograft models. Showcasing promising in
Patryk Rurka, Wioleta Cieślik, Wojciech Płaziński, Katarzyna Stępnik, Anna Boguszewska‐Czubara, Elżbieta Kot, Robert Musioł, Mateusz Jasica, Anna Mrozek‐Wilczkiewicz, Katarzyna Malarz   +9 more
wiley   +1 more source

Anthranilic Acid Inhibitors of Undecaprenyl Pyrophosphate Synthase (UppS), an Essential Enzyme for Bacterial Cell Wall Biosynthesis

Frontiers in Microbiology, 2019
We report the successful implementation of virtual screening in the discovery of new inhibitors of undecaprenyl pyrophosphate synthase (UppS) from Escherichia coli. UppS is an essential enzyme in the biosynthesis of bacterial cell wall.
Marko Jukič, Kaja Rožman, Matej Sova, Hélène Barreteau, Stanislav Gobec   +4 more
doaj   +1 more source

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

Pyrazole‐Derived Antibacterial Compounds Effectively Treat Methicillin‐Resistant Staphylococcus Aureus Infections by Inhibiting Aspartate Transcarbamoylase

Advanced Science, EarlyView.
This study unveils a novel antibacterial mechanism against MRSA, in which the compound Py‐27 selectively targets and inhibits aspartate transcarbamoylase (ATCase), a key enzyme in pyrimidine synthesis. This inhibition disrupts DNA replication, induces oxidative damage, leading to potent bactericidal activity.
Xiaorong Yang, Xinyuan Cao, Lixia Dai, Feng Yang, Jing Wang, Yudong Ma, Tong Bu, Zile Gong, Xueyan Liu, Changcai Bai, Xiaolou Miao, Xiaofei Shang   +11 more
wiley   +1 more source

Virtual Screening of Natural Compounds as Potential PI₃K-AKT1 Signaling Pathway Inhibitors and Experimental Validation

Molecules, 2021
A computational screening for natural compounds suitable to bind the AKT protein has been performed after the generation of a pharmacophore model based on the experimental structure of AKT1 complexed with IQO, a well-known inhibitor.
Serena Dotolo, Carmen Cervellera, Maria Russo, Gian Luigi Russo, Angelo Facchiano   +4 more
doaj   +1 more source

Development and application of fast fuzzy pharmacophore-based virtual screening methods for scaffold hopping [PDF]

, 2006
The goal of this thesis was the development, evaluation and application of novel virtual screening approaches for the rational compilation of high quality pharmacological screening libraries. The criteria for a high quality were a high probability of the
Renner, Steffen
core  

3D-e-Chem/knime-pharmacophore: v1.0.0

, 2017
<p>KNIME 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 ligand by a biological macromolecule.
Marton Vass, Ross McGuire, Albert J. Kooistra, Chris de Graaf, Stefan Verhoeven   +4 more
core   +1 more source

Pharmacophore-based virtual screening and in-silico study of natural products as potential DENV-2 RdRp inhibitors

, 2023
Dengue fever is a significant public health concern throughout the world, causing an estimated 500,000 hospitalizations and 20,000 deaths each year, despite the lack of effective therapies.
Md. Sanower Hossain (12978107), Md. Alimul Islam (14431264), Saiful Nizam Tajuddin (14431273), Mahmoud E. S. Soliman (9270176), Abu Hasnat Mustafa (14017430), Amit Dubey (4333834), Aisha Tufail (14431267), Mohd Fadhlizil Fasihi Mohd Aluwi (14431270), A. K. M. Moyeenul Huq (14431261), Abdul Rashid Issahaku (12479229), Miah Roney (14141037)   +10 more
core   +1 more source

Unveiling the Taxonomic Diversity and Unprecedented Biosynthetic Treasure of the Phylum Myxococcota

Advanced Science, EarlyView.
Natural products remain vital sources of therapeutics, and the phylum Myxococcota constitutes an especially rich reservoir for them. Based on decades of microbiological efforts, we present 154 new Myxococcota genomes and revise taxonomy quadrupling the number of families and genera.
Amay Ajaykumar Agrawal, Ronald Garcia, Guangyi Chen, Chantal D. Bader, Peter Sullivan, Alexander Popoff, Daniel Krug, Maja Hunter, Sebastian Walesch, Emilia Oueis, Christine Frank, Haowen Zhao, Joachim J. Hug, Sebastian Keller, Pascal Hirsch, Azat Tagirdzhanov, Tatiana Malygina, Mary Victory E. Gutierrez, Alexey Gurevich, Judith Boldt, Boyke Bunk, Jörg Overmann, Ulrich Nübel, Andreas Keller, Olga V. Kalinina, Rolf Müller   +25 more
wiley   +1 more source

Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors

BMC Bioinformatics, 2011
Background Renin has become an attractive target in controlling hypertension because of the high specificity towards its only substrate, angiotensinogen.
John Shalini, Thangapandian Sundarapandian, Arooj Mahreen, Hong Jong, Kim Kwang, Lee Keun   +5 more
doaj   +1 more source