Molecular dynamics simulation of protein and protein–ligand complexes
R Shukla, T Tripathi - Computer-aided drug design, 2020 - Springer
Biomacromolecules, including proteins and their complexes, adopt multiple conformations
that are linked to their biological functions. Though some of the structural heterogeneity can …
that are linked to their biological functions. Though some of the structural heterogeneity can …
Identification and evaluation of glutathione conjugate gamma-l-glutamyl-l-cysteine for improved drug delivery to the brain
Glutathione (GU), an endogenous antioxidant tripeptide, is frequently transferred in the
human brain through N-methyl-d-aspartate receptor (NMDAR), profusely expressed at the …
human brain through N-methyl-d-aspartate receptor (NMDAR), profusely expressed at the …
Binding mechanism of caffeic acid and simvastatin to the integrin linked kinase for therapeutic implications: a comparative docking and MD simulation studies
Integrin linked kinase (ILK) is a Ser/Thr kinase, which regulates various integrin mediated
signaling pathways, and is involved in cell adhesion, migration and differentiation. Alteration …
signaling pathways, and is involved in cell adhesion, migration and differentiation. Alteration …
Functional implications of pH-induced conformational changes in the Sphingosine kinase 1
Abstract Sphingosine kinase 1 (SphK1) catalyzes the conversion of sphingosine to
sphingosine-1-phosphate that acts as a bioactive signalling molecule, and regulates various …
sphingosine-1-phosphate that acts as a bioactive signalling molecule, and regulates various …
Identification of high-affinity inhibitors of cyclin-dependent kinase 2 towards anticancer therapy
Cyclin-dependent kinase 2 (CDK2) is an essential protein kinase involved in the cell cycle
regulation. The abnormal activity of CDK2 is associated with cancer progression and …
regulation. The abnormal activity of CDK2 is associated with cancer progression and …
Exploring the promising potential of noscapine for cancer and neurodegenerative disease therapy through inhibition of integrin-linked kinase-1
Abstract Integrin-linked kinase (ILK), a β1-integrin cytoplasmic domain interacting protein,
supports multi-protein complex formation. ILK-1 is involved in neurodegenerative diseases …
supports multi-protein complex formation. ILK-1 is involved in neurodegenerative diseases …
Effect of pH on the structure and function of cyclin-dependent kinase 6
Cyclin-dependent kinase 6 (CDK6) is an important protein kinase that regulates cell growth,
development, cell metabolism, inflammation, and apoptosis. Its overexpression is associated …
development, cell metabolism, inflammation, and apoptosis. Its overexpression is associated …
Mechanistic insights into the urea-induced denaturation of kinase domain of human integrin linked kinase
Abstract Integrin-linked kinase (ILK), a ubiquitously expressed intracellular Ser/Thr protein
kinase, plays a major role in the oncogenesis and tumour progression. The conformational …
kinase, plays a major role in the oncogenesis and tumour progression. The conformational …
Effect of pH on the structure and function of pyruvate dehydrogenase kinase 3: Combined spectroscopic and MD simulation studies
Abstract Pyruvate dehydrogenase kinase-3 (PDK3) plays important role in the glucose
metabolism and is associated with cancer progression, and thus being considered as an …
metabolism and is associated with cancer progression, and thus being considered as an …
[HTML][HTML] Structural characterization of Ectodomain G protein of respiratory Syncytial Virus and its Interaction with Heparan Sulfate: multi-spectroscopic and in Silico …
The global burden of disease caused by a respiratory syncytial virus (RSV) is becoming
more widely recognized in young children and adults. Heparan sulfate helps in attaching the …
more widely recognized in young children and adults. Heparan sulfate helps in attaching the …