Synthesis and anticancer properties of functionalized 1, 6-naphthyridines
The burgeoning interest in synthesis and biological applications of 1, 6-naphthyridines
reflects the importance of 1, 6-naphthyridines in the synthetic as well as medicinal chemistry …
reflects the importance of 1, 6-naphthyridines in the synthetic as well as medicinal chemistry …
A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations
QSAR models are widely and successfully used in many research areas. The success of
such models highly depends on molecular descriptors typically classified as 1D, 2D, 3D, or …
such models highly depends on molecular descriptors typically classified as 1D, 2D, 3D, or …
Identification of conserved water sites in protein structures for drug design
Identification of conserved waters in protein structures is a challenging task with applications
in molecular docking and protein stability prediction. As an alternative to computationally …
in molecular docking and protein stability prediction. As an alternative to computationally …
In silico design: extended molecular dynamic simulations of a new series of dually acting inhibitors against EGFR and HER2
Based on the hit structures that have been identified in our previous studies against EGFR
and HER2, new potential inhibitors that share the same scaffold of the hit structures are …
and HER2, new potential inhibitors that share the same scaffold of the hit structures are …
Glutamine: fructose-6-phosphate amidotransferase (GFAT): homology modelling and designing of new inhibitors using pharmacophore and docking based …
Glutamine: fructose-6-phosphate amidotransferase (GFAT), also termed GFPT1 and GFAT1,
catalyzes the first committed step of the hexosamine biosynthesis pathway in mammals and …
catalyzes the first committed step of the hexosamine biosynthesis pathway in mammals and …
Pharmacophore and docking-based hierarchical virtual screening for the designing of aldose reductase inhibitors: synthesis and biological evaluation
A set of 54 studied flavonoid inhibitors of aldose reductase (ALR2) enzyme has been utilized
for pharmacophore modeling and 3D-QSAR analysis using “PHASE” program of …
for pharmacophore modeling and 3D-QSAR analysis using “PHASE” program of …
Aldose reductase inhibitors for diabetic complications: Receptor induced atom-based 3D-QSAR analysis, synthesis and biological evaluation
Abstract Herein, atom-based 3D-QSAR analysis was performed using receptor-guided
alignment of 46 flavonoid inhibitors of aldose reductase (ALR2) enzyme. 3D-QSAR models …
alignment of 46 flavonoid inhibitors of aldose reductase (ALR2) enzyme. 3D-QSAR models …
hCES1 and hCES2 mediated activation of epalrestat-antioxidant mutual prodrugs: Unwinding the hydrolytic mechanism using in silico approaches
Herein, we report four series of mutual prodrugs of epalrestat by combining it with different
antioxidants using glycine, beta-alanine, and phenylalanine as a linker and by directly …
antioxidants using glycine, beta-alanine, and phenylalanine as a linker and by directly …
Novel sequence feature of SecA translocase protein unique to the thermophilic bacteria: bioinformatics analyses to investigate their potential roles
SecA is an evolutionarily conserved protein that plays an indispensable role in the secretion
of proteins across the bacterial cell membrane. Comparative analyses of SecA homologs …
of proteins across the bacterial cell membrane. Comparative analyses of SecA homologs …
In silico guided designing of 4-(1H-benzo [d] imidazol-2-yl) phenol-based mutual-prodrugs of NSAIDs: synthesis and biological evaluation
The free COOH group of conventional NSAIDs is a structural feature for non-selective
cyclooxygenase (COX) inhibition and the molecular cause of their gastrointestinal (GI) …
cyclooxygenase (COX) inhibition and the molecular cause of their gastrointestinal (GI) …