In silico virtual screening approaches for anti-viral drug discovery

MS Murgueitio, M Bermudez, J Mortier… - Drug Discovery Today …, 2012 - Elsevier
Despite the considerable advances in medical and pharmaceutical research during the past
years, diseases caused by viruses have remained a major burden to public health. Virtual in …

The A3 adenosine receptor as multifaceted therapeutic target: pharmacology, medicinal chemistry, and in silico approaches

SL Cheong, S Federico, G Venkatesan… - Medicinal Research …, 2013 - Wiley Online Library
Adenosine is an ubiquitous local modulator that regulates various physiological and
pathological functions by stimulating four membrane receptors, namely A1, A2A, A2B, and …

Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A1, A2A, A2B, and A3 receptor antagonists

F Sirci, L Goracci, D Rodríguez… - Journal of computer …, 2012 - Springer
FLAP fingerprints are applied in the ligand-, structure-and pharmacophore-based mode in a
case study on antagonists of all four adenosine receptor (AR) subtypes. Structurally diverse …

Pyrrolo-and pyrazolo-[3, 4-e][1, 2, 4] triazolo [1, 5-c] pyrimidines as adenosine receptor antagonists

PG Baraldi, G Saponaro, MA Tabrizi, S Baraldi… - Bioorganic & medicinal …, 2012 - Elsevier
The discovery and development of adenosine receptor antagonists have represented for
years an attractive field of research from the perspective of identifying new drugs for the …

Medicinal Chemistry of A3 Adenosine Receptor Modulators: Pharmacological Activities and Therapeutic Implications

PG Baraldi, D Preti, PA Borea… - Journal of medicinal …, 2012 - ACS Publications
The purine nucleoside adenosine is identified as a ubiquitous molecule regulator of different
tissues and cell functions. 1 Adenosine is generated in the extracellular space by the …

Design, synthesis and evaluation of novel pyrazolo-pyrimido [4, 5-d] pyrimidine derivatives as potent antibacterial and biofilm inhibitors

L Suresh, PSV Kumar, Y Poornachandra… - Bioorganic & Medicinal …, 2017 - Elsevier
An efficient four-component reaction of 6-amino-1, 3-dimethyluracil, N, N-dimethylformamide
dimethylacetal, 1-phenyl-3-(4-substituted-phenyl)-4-formyl-1H-pyrazoles and aromatic …

Computational tools for in silico fragment-based drug design

J Mortier, C Rakers, R Frederick… - Current topics in …, 2012 - ingentaconnect.com
Fragment-based strategy in drug design involves the initial discovery of low-molecular mass
molecules. Owing to their small-size, fragments are molecular tools to probe specific sub …

Exploration of computational aids for effective drug designing and management of viral diseases: A comprehensive review

T Khan, S Raza - Current Topics in Medicinal Chemistry, 2023 - ingentaconnect.com
Background: Microbial diseases, specifically originating from viruses are the major cause of
human mortality all over the world. The current COVID-19 pandemic is a case in point …

Quality issues with public domain chemogenomics data

T Kalliokoski, C Kramer, A Vulpetti - Molecular informatics, 2013 - Wiley Online Library
The key concept in chemogenomics is the similarity principle that states that similar ligands
should bind similar targets. Chemogenomic analysis requires large amounts of data and …

A facile and novel synthesis of N2-, C6-substituted pyrazolo [3, 4-d] pyrimidine-4 carboxylate derivatives as adenosine receptor antagonists

G Venkatesan, P Paira, SL Cheong, S Federico… - European Journal of …, 2015 - Elsevier
An efficient synthetic procedure was adopted to synthesize a series of new molecules
containing the pyrazolo [3, 4-d] pyrimidine (PP) scaffold, which have been evaluated as …