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 …
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 of potential inhibitors of SARS-COV-2 endoribonuclease (EndoU) from FDA approved drugs: a drug repurposing approach to find therapeutics for COVID …
SARS-CoV-2 is causative agent of COVID-19, which is responsible for severe social and
economic disruption globally. Lack of vaccine or antiviral drug with clinical efficacy …
economic disruption globally. Lack of vaccine or antiviral drug with clinical efficacy …
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 …
Investigation of the MDM2-binding potential of de novo designed peptides using enhanced sampling simulations
The tumor suppressor p53 plays a crucial role in cellular responses to various stresses,
regulating key processes such as apoptosis, senescence, and DNA repair. Dysfunctional …
regulating key processes such as apoptosis, senescence, and DNA repair. Dysfunctional …
Identification of Berbamine, Oxyacanthine and Rutin from Berberis asiatica as anti-SARS-CoV-2 compounds: An in silico study
Owing to the shortage of specific medicines, the global pandemic of COVID-19 caused by
SARS-CoV-2 has been the greatest challenge for the science community. Researchers from …
SARS-CoV-2 has been the greatest challenge for the science community. Researchers from …
A bioinformatics approach to the identification of novel deleterious mutations of human TPMT through validated screening and molecular dynamics
S Saxena, TP Krishna Murthy, CR Chandrashekhar… - Scientific Reports, 2022 - nature.com
Polymorphisms of Thiopurine S-methyltransferase (TPMT) are known to be associated with
leukemia, inflammatory bowel diseases, and more. The objective of the present study was to …
leukemia, inflammatory bowel diseases, and more. The objective of the present study was to …
Delineation of the CENP-LN sub-complex dissociation mechanism upon multisite phosphorylation during mitosis
OA Durojaye - Journal of Biomolecular Structure and Dynamics, 2024 - Taylor & Francis
Phosphorylation is the most prevalent form of regulation in cells, organizing virtually all
cellular functions, including survival, motility, differentiation, proliferation, and metabolism …
cellular functions, including survival, motility, differentiation, proliferation, and metabolism …
[HTML][HTML] High-throughput screening of natural compounds and inhibition of a major therapeutic target HsGSK-3β for Alzheimer's disease using computational …
Background Alzheimer's disease is a leading neurodegenerative disease worldwide and is
the 6th leading cause of death in the USA. AD is a very complex disease and the drugs …
the 6th leading cause of death in the USA. AD is a very complex disease and the drugs …
Structural and energetic understanding of novel natural inhibitors of Mycobacterium tuberculosis malate synthase
Persistent infection by Mycobacterium tuberculosis requires the glyoxylate shunt. This is a
bypass to the tricarboxylic acid cycle in which isocitrate lyase (ICL) and malate synthase …
bypass to the tricarboxylic acid cycle in which isocitrate lyase (ICL) and malate synthase …