Journal of chemical theory and computation
37236147
Cyclic peptides have emerged as a promising class of therapeutics. However, their design remains challenging, and many cyclic peptide drugs are simply natural products or their derivatives. Most cyclic peptides, including the current cyclic peptide ...
Physical chemistry chemical physics : PCCP
37560904
Cyclic peptides are privileged structures in medicinal chemistry; however, their solution-state structure characterization is difficult. Vibrational circular dichroism (VCD) spectroscopy is a powerful alternative to NMR, but requires challenging calc...
Cyclic peptides are gaining attention for their strong binding affinity, low toxicity, and ability to target "undruggable" proteins; however, their therapeutic potential against intracellular targets is constrained by their limited membrane permeabil...
Cyclic peptides offer a range of notable advantages, including potent antibacterial properties, high binding affinity and specificity to target molecules, and minimal toxicity, making them highly promising candidates for drug development. However, a ...
Macrocyclic peptides possess unique features, making them highly promising as a drug modality. However, evaluating their bioactivity through wet lab experiments is generally resource-intensive and time-consuming. Despite advancements in artificial in...
Computational and machine learning approaches to model the conformational landscape of macrocyclic peptides have the potential to enable rational design and optimization. However, accurate, fast, and scalable methods for modeling macrocycle geometrie...
MOTIVATION: There has been a burgeoning interest in cyclic peptide therapeutics due to their various outstanding advantages and strong potential for drug formation. However, it is undoubtedly costly and inefficient to use traditional wet lab methods ...
Journal of chemical information and modeling
39526676
MicroRNAs (miRs) are short, noncoding RNA strands that regulate the activity of mRNAs by affecting the repression of protein translation, and their dysregulation has been implicated in several pathologies. miR21 in particular has been implicated in t...
Journal of chemical theory and computation
39801200
Accurate structural feature characterization of cyclic peptides (CPs), especially those with less than 10 residues and -peptide bonds, is challenging but important for the rational design of bioactive peptides. In this study, we performed high-temper...
BACKGROUND: Cyclic peptides, known for their high binding affinity and low toxicity, show potential as innovative drugs for targeting "undruggable" proteins. However, their therapeutic efficacy is often hindered by poor membrane permeability. Over th...