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Homology modeling of human GABA-AT and devise some novel and potent inhibitors via computer-aided drug design techniques
(Taylor & Francis Inc, 2020)
Gamma-aminobutyric acid aminotransferase (GABA-AT) is a pyridoxal 5 '-phosphate (PLP)-dependent enzyme which degrades gamma-aminobutyric (GABA) in the brain. GABA is an important inhibitory neurotransmitter that plays ...
Identification of potential inhibitors of human methionine aminopeptidase (type II) for cancer therapy: Structure-based virtual screening, ADMET prediction and molecular dynamics studies
(Elsevier, 2020)
Methionine Aminopeptidases MetAPs are divalent-cofactor dependent enzymes that are responsible for the cleavage of the initiator Methionine from the nascent polypeptides. MetAPs are classified into two isoforms: namely, ...
Distinctive communication networks in inactive states of beta(2)-adrenergic receptor: Mutual information and entropy transfer analysis
(Wiley, 2020)
Mutual information and entropy transfer analysis employed on two inactive states of human beta-2 adrenergic receptor (beta(2)-AR) unraveled distinct communication pathways. Previously, a so-called "highly" inactive state ...
Homology modeling andin silicodesign of novel and potential dual-acting inhibitors of human histone deacetylases HDAC5 and HDAC9 isozymes
(2020)
Histone deacetylases (HDACs) are a group of enzymes that have prominent and crucial effect on various biological systems, mainly by their suppressive effect on transcription. Searching for inhibitors targeting their ...
Synthesis, Anticancer Activity on Prostate Cancer Cell Lines and Molecular Modeling Studies of Flurbiprofen-Thioether Derivatives as Potential Target of MetAP (Type II)
(Bentham Science PUBL LTD, 2020)
Background: Prostate cancer is still one of the serious causes of mortality and morbidity in men. Despite recent advances in anticancer therapy, there is a still need of novel agents with more efficacy and specificity in ...
Complete density calculations of q-state Potts and clock models: Reentrance of interface densities under symmetry breaking
(Amer Physical Soc, 2020)
All local bond-state densities are calculated for q-state Potts and clock models in three spatial dimensions, d = 3. The calculations are done by an exact renormalization group on a hierarchical lattice, including the ...
Post-synthetically elaborated BODIPY-based porous organic polymers (POPs) for the photochemical detoxification of a sulfur mustard simulant
(American Chemical Society, 2020)
Designing new materials for the effective detoxification of chemical warfare agents (CWAs) is of current interest given the recent use of CWAs. Although halogenated borondipyrromethene derivatives (4,4-difluoro-4-bora-3a ...
Crystallographic structure versus homology model: a case study of molecular dynamics simulation of human and zebrafish histone deacetylase 10
(Taylor & Francis, 2020)
Histone deacetylase (HDAC) 10 has been implicated in the pathology of various cancers and neurodegenerative disorders, making the discovery of novel inhibitors of the isoform an important endeavor. However, the unavailability ...
Altered Dynamics of S. aureus Phosphofructokinase via Bond Restraints at Two Distinct Allosteric Binding Sites
(Academic Press Ltd- Elsevier Science Ltd, 2022)
The effect of perturbation at the allosteric site was investigated through several replicas of molecular dynamics (MD) simulations conducted on bacterial phosphofructokinase (SaPFK). In our previous work, an alternative ...
Biased perceptions against female scientists affect intentions to get vaccinated for COVID-19
(Sage Publications Ltd, 2022)
Based on role congruity theory, we investigated how gender bias may influence public attitudes toward the vaccine in Turkey. Using a between-subjects design, we tested whether an emphasis on the female versus the male ...