Molecular dynamics-driven drug discovery: leaping forward with confidence
Highlights•Currently, developing a market-approved drug costs a staggering $2.6 billion.•In
silico methods have become an important strategy for narrowing down on promising lead …
silico methods have become an important strategy for narrowing down on promising lead …
Steered molecular dynamics simulation in rational drug design
PC Do, EH Lee, L Le - Journal of Chemical Information and …, 2018 - ACS Publications
Conventional de novo drug design is time consuming, laborious, and resource intensive. In
recent years, emerging in silico approaches have been proven to be critical to accelerate the …
recent years, emerging in silico approaches have been proven to be critical to accelerate the …
Dynamic docking: a paradigm shift in computational drug discovery
Molecular docking is the methodology of choice for studying in silico protein-ligand binding
and for prioritizing compounds to discover new lead candidates. Traditional docking …
and for prioritizing compounds to discover new lead candidates. Traditional docking …
Contribution of air-water interface in removing PFAS from drinking water: Adsorption, stability, interaction and machine learning studies
S Yuan, X Wang, Z Jiang, H Zhang, S Yuan - Water Research, 2023 - Elsevier
As a class of synthetic persistent organic pollutants, contamination of Per-and poly-
fluoroalkyl substances (PFAS) in drinking water has attracted widespread concern. Aeration …
fluoroalkyl substances (PFAS) in drinking water has attracted widespread concern. Aeration …
Microsecond MD simulation and multiple-conformation virtual screening to identify potential anti-COVID-19 inhibitors against SARS-CoV-2 main protease
The recent pandemic outbreak of COVID-19, caused by severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2), raised global health and economic concerns …
coronavirus 2 (SARS-CoV-2), raised global health and economic concerns …
Effect of co-pigments on anthocyanins of Rhododendron arboreum and insights into interaction mechanism
The impact of intermolecular copigmentation between five phenolic acids, two flavonoid and
three amino acids with R. arboreum anthocyanins (ANS) and its isolated cyanidin-3-O …
three amino acids with R. arboreum anthocyanins (ANS) and its isolated cyanidin-3-O …
Structural insights into the lead identification of sub-type selective PDE4B inhibitors from plant bioactive molecule analogues
Abstract Phosphodiesterase-4B (PDE4B), a sub-type of PDE4, is highly expressed in the
brain and associated with schizophrenia, neuroinflammation, and cognition. A selective …
brain and associated with schizophrenia, neuroinflammation, and cognition. A selective …
A nucleotide-controlled conformational switch modulates the activity of eukaryotic IMP dehydrogenases
RM Buey, D Fernández-Justel, Í Marcos-Alcalde… - Scientific reports, 2017 - nature.com
Abstract Inosine-5′-monophosphate dehydrogenase (IMPDH) is an essential enzyme for
nucleotide metabolism and cell proliferation. Despite IMPDH is the target of drugs with …
nucleotide metabolism and cell proliferation. Despite IMPDH is the target of drugs with …
Structure‐Based Virtual Screening for Dopamine D2 Receptor Ligands as Potential Antipsychotics
Abstract Structure‐based virtual screening using a D2 receptor homology model was
performed to identify dopamine D2 receptor ligands as potential antipsychotics. From …
performed to identify dopamine D2 receptor ligands as potential antipsychotics. From …
Applications of computer-aided approaches in the development of hepatitis C antiviral agents
ABSTRACT Introduction: Hepatitis C virus (HCV) is a global health problem that causes
several chronic life-threatening liver diseases. The numbers of people affected by HCV are …
several chronic life-threatening liver diseases. The numbers of people affected by HCV are …