Structural Optimization and De Novo Design of Dengue Virus Entry Inhibitory Peptides
The computational design of peptide inhibitors of the dengue 2 virus (DENV-2) envelope (E) protein is reported using high-resolution structural data from a pre-entry dimeric form of the protein to design multiple peptide sequences that showed low micromolar viral entry inhibitory activity.
Viral entry inhibitors block dengue antibody-dependent enhancement in vitro.
Improved prediction of HIV-1 protease-inhibitor binding energies by molecular dynamics simulations
The results indicate that relaxation of protein complexes by MD simulation is useful and necessary to obtain binding energies that are representative of the experimentally determined values.
Annals of Clinical Microbiology and Antimicrobials
The frequencies of RT inhibitor resistance mutations have been increased after the reduction in the price of RT inhibitors since December 2001, and this finding indicates that genotypic resistance to nucleoside reverse transcriptase inhibitors was prevalent in 2002.
VarDetect: a nucleotide sequence variation exploratory tool
- Chumpol Ngamphiw, S. Kulawonganunchai, A. Assawamakin, E. Jenwitheesuk, S. Tongsima
- BiologyBMC Bioinformatics
- 12 December 2008
In this comparison of automatic SNP detection tools, VarDetect achieved the highest detection efficiency and is compatible with most major operating systems such as Microsoft Windows, Linux, and Mac OSX.
Identifying inhibitors of the SARS coronavirus proteinase
Homology modeling of mosquito cytochrome P450 enzymes involved in pyrethroid metabolism: insights into differences in substrate selectivity
- Panida Lertkiatmongkol, E. Jenwitheesuk, P. Rongnoparut
- Biology, MedicineBMC Research Notes
- 6 September 2011
Differences in active site topologies among CYPAA3, CYP6P7, and CYP 6P8 enzymes may impact substrate binding and selectivity and have the potential to enhance the understanding of pyrethroid metabolism and detoxification mediated by P450 enzymes.
Simple Linear Model Provides Highly Accurate Genotypic Predictions of HIV-1 Drug Resistance
This work used standard stepwise linear regression to construct drug resistance models for seven protease inhibitors and 10 reverse transcriptase inhibitors using data obtained from the Stanford HIV drug resistance database, and found the resulting linear models are easy to understand and can potentially assist in choosing combination therapy regimens.
Prediction of HIV-1 Protease Inhibitor Resistance using a Protein–Inhibitor Flexible Docking Approach
The results suggest that a physics-based approach, which is readily applicable to any novel PI and/or mutant, can be used judiciously with knowledge-based approaches that require experimental training data to devise accurate models of HIV-1 Pl resistance prediction.
Structural insights into the cellular retinaldehyde‐binding protein (CRALBP)
- Tianyun Liu, E. Jenwitheesuk, D. Teller, R. Samudrala
- Biology, ChemistryProteins: Structure, Function, and Bioinformatics
- 1 November 2005
It is concluded that the binding and release of retinoid involve large conformational changes in the lipid‐exchange loop at the entrance of the ligand‐binding cavity.