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 …
Remdesivir strongly binds to RNA-dependent RNA polymerase, membrane protein, and main protease of SARS-CoV-2: indication from molecular modeling and …
Development of new drugs is a time-taking and expensive process. Comprehensive efforts
are being made globally toward the search of therapeutics against SARS-CoV-2. Several …
are being made globally toward the search of therapeutics against SARS-CoV-2. Several …
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 …
Investigating the binding mechanism of topiramate with bovine serum albumin using spectroscopic and computational methods
Various spectroscopic techniques involving fluorescence spectroscopy, circular dichroism
(CD), and computational approaches were used to elucidate the molecular aspects of …
(CD), and computational approaches were used to elucidate the molecular aspects of …
Elucidation of interaction mechanism of ellagic acid to the integrin linked kinase
Integrin-linked kinase (ILK) is a member of Ser/Thr kinase which interacts to the cytoplasmic
domain of β-integrins, and thereby induces apoptosis. ILK is considered as potential drug …
domain of β-integrins, and thereby induces apoptosis. ILK is considered as potential drug …
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 …
Mechanistic insights into the urea-induced denaturation of human sphingosine kinase 1
Abstract Sphingosine kinase 1 (SphK1) plays a significant role in various cellular processes,
including cell proliferation, apoptosis, and angiogenesis. SphK1 is considered as an …
including cell proliferation, apoptosis, and angiogenesis. SphK1 is considered as an …
Graphene or MoS 2 nanopores: pore adhesion and protein linearization
Nanopores drilled in materials can electrophoretically drive charged biomolecules to enable
their detection. Here, we explore and compare two-dimensional nanopores, graphene and …
their detection. Here, we explore and compare two-dimensional nanopores, graphene and …
Determinants for Sugar-Induced modulation of thermodynamic stability of lysozyme
The current study focuses on the experimental evidence to describe the molecular
mechanism by which the sugars modulate the thermodynamic stability of hen egg-white …
mechanism by which the sugars modulate the thermodynamic stability of hen egg-white …
Investigation of guanidinium chloride-induced unfolding pathway of sphingosine kinase 1
Abstract Sphingosine kinase 1 (SphK1) is a lipid kinase which plays vital role in the
regulation of varieties of biological processes including, cell growth, apoptosis and …
regulation of varieties of biological processes including, cell growth, apoptosis and …