Pyrazolo[4,3-e]tetrazolo[1,5-b][1,2,4]triazine Sulfonamides as an Important Scaffold for Anticancer Drug Discovery—In Vitro and In Silico Evaluation
Pyrazolo [4, 3-e] tetrazolo [1, 5-b][1, 2, 4] triazine sulfonamides (MM-compounds) are a
relatively new class of heterocyclic compounds that exhibit a wide variety of biological …
relatively new class of heterocyclic compounds that exhibit a wide variety of biological …
In silico derived small molecules bind the filovirus VP35 protein and inhibit its polymerase cofactor activity
The Ebola virus (EBOV) genome only encodes a single viral polypeptide with enzymatic
activity, the viral large (L) RNA-dependent RNA polymerase protein. However, currently …
activity, the viral large (L) RNA-dependent RNA polymerase protein. However, currently …
Rationalizing tight ligand binding through cooperative interaction networks
Small modifications of the molecular structure of a ligand sometimes cause strong gains in
binding affinity to a protein target, rendering a weakly active chemical series suddenly …
binding affinity to a protein target, rendering a weakly active chemical series suddenly …
Fentanyl family at the mu-opioid receptor: uniform assessment of binding and computational analysis
PFJ Lipiński, P Kosson, J Matalińska, P Roszkowski… - Molecules, 2019 - mdpi.com
Interactions of 21 fentanyl derivatives with μ-opioid receptor (μOR) were studied using
experimental and theoretical methods. Their binding to μOR was assessed with radioligand …
experimental and theoretical methods. Their binding to μOR was assessed with radioligand …
Screening of Flavonoids as Candidate Antibiotics against Enterococcus faecalis
KW Jeong, JY Lee, DI Kang, JU Lee… - Journal of natural …, 2009 - ACS Publications
β-Ketoacyl acyl carrier protein synthase (KAS) III, the most divergent member of the
condensing enzyme family, is a key catalyst in bacterial fatty acid biosynthesis and, thus, an …
condensing enzyme family, is a key catalyst in bacterial fatty acid biosynthesis and, thus, an …
Targeting the voltage sensor of Kv7.2 voltage-gated K+ channels with a new gating-modifier
The pore and gate regions of voltage-gated cation channels have been often targeted with
drugs acting as channel modulators. In contrast, the voltage-sensing domain (VSD) was …
drugs acting as channel modulators. In contrast, the voltage-sensing domain (VSD) was …
[HTML][HTML] An all atom energy based computational protocol for predicting binding affinities of protein–ligand complexes
T Jain, B Jayaram - FEBS letters, 2005 - Elsevier
We report here a computationally fast protocol for predicting binding affinities of non-metallo
protein–ligand complexes. The protocol builds in an all atom energy based empirical …
protein–ligand complexes. The protocol builds in an all atom energy based empirical …
[PDF][PDF] Identification of potential COVID-19 main protease inhibitors using structure-based pharmacophore approach, molecular docking and repurposing studies
The current outbreak of novel coronavirus (COVID-19) infections urges the need to identify
potential therapeutic agents. Therefore, the repurposing of FDA-approved drugs against …
potential therapeutic agents. Therefore, the repurposing of FDA-approved drugs against …
BgN-Score and BsN-Score: Bagging and boosting based ensemble neural networks scoring functions for accurate binding affinity prediction of protein-ligand …
HM Ashtawy, NR Mahapatra - BMC bioinformatics, 2015 - Springer
Background Accurately predicting the binding affinities of large sets of protein-ligand
complexes is a key challenge in computational biomolecular science, with applications in …
complexes is a key challenge in computational biomolecular science, with applications in …
[HTML][HTML] Comparison of the psychoactive activity of four primary Areca nut alkaloids in zebrafish by behavioral approach and molecular docking
Areca palm nut (Areca catechu) has been listed as one of the most addictive substances,
along with tobacco, alcohol, and caffeine. It belongs to the family Arecaceae and is widely …
along with tobacco, alcohol, and caffeine. It belongs to the family Arecaceae and is widely …