A5017496556- Computational Drug Discovery Methods
- Biochemical Analysis and Sensing Techniques
- Evolution and Genetic Dynamics
- Protein Structure and Dynamics
- Malaria Research and Control
- Mosquito-borne diseases and control
- Drug Transport and Resistance Mechanisms
- Bioactive Compounds and Antitumor Agents
- melanin and skin pigmentation
Universidade Federal do Pará
2021-2025
Ministério da Saúde
2020
A cystine-dense peptide (CDP) named TfRB1 was identified for its ability to bind the transferrin receptor (TfR). CDPs are stabilized by their disulfide bonds, and variants of - specifically TfRB1G1, TfRB1G2, TfRB1G3 explored potential transport molecules across blood-brain barrier (BBB) into central nervous system (CNS). This study employed molecular modeling dynamics simulations characterize interactions between these TfR. Binding free energy calculations showed a strong correlation with...
Tyrosinases belong to the functional copper-containing proteins family, and their structure contains two copper atoms, in active site, which are coordinated by three histidine residues. The biosynthesis of melanin melanocytes has stages depending on actions natural substrates L-DOPA L-tyrosine. dysregulation tyrosinase is involved skin cancer initiation. In present study, using molecular modeling tools, we analyzed inhibition activity kojic acid (KA) derivatives designed from aromatic...
Abstract The envelope (E) protein is an important target for antibodies in flavivirus. Literature reports that the mutation T198F, located at domain I-II hinge of E protein, regulates viral breathing and increases accessibility a distal cryptic epitope on fusion loop, having direct impact neutralization West Nile virus (WNV). Our study aimed to describe, using accelerated molecular dynamics simulations, effects T198F flexibility WNV elucidate mechanism accessibility. simulation results...