Molecular dynamics simulation in drug discovery: opportunities and challenges
R Shukla, T Tripathi - Innovations and implementations of computer aided …, 2021 - Springer
Drug discovery is the process used to discover new candidate medications. In the past, most
drugs were discovered by identification of active-ingredients or by serendipity. Modern drug …
drugs were discovered by identification of active-ingredients or by serendipity. Modern drug …
Exploring Leishmania secretory proteins to design B and T cell multi-epitope subunit vaccine using immunoinformatics approach
Visceral leishmaniasis (VL) is a fatal form of leishmaniasis which affects 70 countries,
worldwide. Increasing drug resistance, HIV co-infection, and poor health system require …
worldwide. Increasing drug resistance, HIV co-infection, and poor health system require …
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 …
Epigallocatechin gallate, an active green tea compound inhibits the Zika virus entry into host cells via binding the envelope protein
Emerging infections of Zika virus (ZIKV) are associated with serious consequences like
microcephaly and Guillain-Barré syndrome. It leads to a situation of global health …
microcephaly and Guillain-Barré syndrome. It leads to a situation of global health …
Virtual screening, pharmacokinetics, molecular dynamics and binding free energy analysis for small natural molecules against cyclin-dependent kinase 5 for …
Alzheimer's disease (AD) is a progressive neurodegenerative disorder and characterized by
brain cell death, memory loss and is the most common form of dementia. Although AD has …
brain cell death, memory loss and is the most common form of dementia. Although AD has …
Recent Progress in the Understanding and Engineering of Coenzyme B12-Dependent Glycerol Dehydratase
Coenzyme B12-dependent glycerol dehydratase (GDHt) catalyzes the dehydration reaction
of glycerol in the presence of adenosylcobalamin to yield 3-hydroxypropanal (3-HPA), which …
of glycerol in the presence of adenosylcobalamin to yield 3-hydroxypropanal (3-HPA), which …
Identification of new drug-like compounds from millets as Xanthine oxidoreductase inhibitors for treatment of Hyperuricemia: A molecular docking and simulation study
Xanthine oxidoreductase plays an important role in formation of uric acid and its regulation
during purine catabolism. Uncontrolled expression of this enzyme is responsible for …
during purine catabolism. Uncontrolled expression of this enzyme is responsible for …
Structure-based screening and molecular dynamics simulations offer novel natural compounds as potential inhibitors of Mycobacterium tuberculosis isocitrate lyase
Mycobacterium tuberculosis is the etiological agent of tuberculosis in humans and is
responsible for more than two million deaths annually. M. tuberculosis isocitrate lyase …
responsible for more than two million deaths annually. M. tuberculosis isocitrate lyase …
Enzyme activity engineering based on sequence co-evolution analysis
The utility of engineering enzyme activity is expanding with the development of
biotechnology. Conventional methods have limited applicability as they require high …
biotechnology. Conventional methods have limited applicability as they require high …
Identification of novel small molecules against GSK3β for Alzheimer's disease using chemoinformatics approach
Alzheimer's disease is a rapidly increasing neurodegenerative disease. It is a multifactorial
disease and also a global threat. Several enzymes are implicated in the disease in which …
disease and also a global threat. Several enzymes are implicated in the disease in which …