A5020458772- Protein Structure and Dynamics
- Spectroscopy and Quantum Chemical Studies
- Zeolite Catalysis and Synthesis
- Influenza Virus Research Studies
- Advanced Chemical Physics Studies
- HIV/AIDS drug development and treatment
- Metal-Organic Frameworks: Synthesis and Applications
- Computational Drug Discovery Methods
- Crystallography and molecular interactions
- HIV Research and Treatment
- RNA and protein synthesis mechanisms
- Advanced NMR Techniques and Applications
- DNA and Nucleic Acid Chemistry
- Carbon Nanotubes in Composites
- Ammonia Synthesis and Nitrogen Reduction
- X-ray Diffraction in Crystallography
- Analytical Chemistry and Chromatography
- Mesoporous Materials and Catalysis
- Mass Spectrometry Techniques and Applications
- Graphene research and applications
- Molecular Sensors and Ion Detection
- Lipid Membrane Structure and Behavior
- Chemical Synthesis and Characterization
- Solid-state spectroscopy and crystallography
- Monoclonal and Polyclonal Antibodies Research
Chulalongkorn University
2015-2024
Bangkok University
2016
Universität Innsbruck
1985-2010
Suranaree University of Technology
2006-2010
Institute for Molecular Science
2010
Thaksin University
2010
Mahasarakham University
2010
Khon Kaen University
2005-2009
Rangsit University
2009
Leipzig University
2008-2009
Since the emergence of a novel coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome 2 (SARS-CoV-2) was first reported from Wuhan, China, neither specific vaccine nor an antiviral drug against SARS-CoV-2 has become available. However, combination two HIV-1 protease inhibitors, lopinavir and ritonavir, been found to be effective SARS-CoV, both drugs could bind well SARS-CoV 3C-like (SARS-CoV 3CLpro). In this work, molecular complexation between each inhibitor 3CLpro...
The coronavirus disease pandemic is a constant reminder that global citizens are in imminent danger of exposure to emerging infectious diseases. Therefore, developing technique for inhibitor discovery essential effective drug design. Herein, we proposed fragment molecular orbital (FMO)-based virtual screening predict the binding energy potential severe acute respiratory syndrome 2 (SARS-CoV-2) main protease inhibitors. integration quantum mechanical approaches and trajectory analysis from...
Abstract The prevalence of HIV-1 infection continues to pose a significant global public health issue, highlighting the need for antiretroviral drugs that target viral proteins reduce replication. One such is protease (PR), responsible cleaving polyproteins, leading maturation proteins. While darunavir (DRV) potent PR inhibitor, drug resistance can arise due mutations in PR. To address this we developed novel approach using fragment molecular orbital (FMO) method and structure-based design...
The accurate prediction of absolute protein–ligand binding free energies is one the grand challenge problems computational science. Binding energy measures strength between a ligand and protein, an algorithm that would allow its be powerful tool for rational drug design. Here we present development new method allows complex to calculated from first principles, using single simulation. Our involves use novel reaction coordinate swaps bound protein with equivalent volume bulk water. This...
Abstract In the pursuit of novel antiretroviral therapies for human immunodeficiency virus type‐1 (HIV‐1) proteases (PRs), recent improvements in drug discovery have embraced machine learning (ML) techniques to guide design process. This study employs ensemble models identify crucial substructures as significant features development. Using molecular docking techniques, a collection 160 darunavir (DRV) analogs was designed based on these key and subsequently screened using techniques....
Binding free energies were calculated for the inhibitors lopinavir, ritonavir, saquinavir, indinavir, amprenavir, and nelfinavir bound to HIV-1 protease. An MMPB/SA-type analysis was applied conformational samples from 3 ns explicit solvent molecular dynamics simulations of enzyme-inhibitor complexes. affinities sampled conformations inhibitor enzyme compared between different protease protonation states find most likely state in complex with each inhibitors. The resulting set leads good...
Beta cyclodextrin (βCD) is well-known as a potent drug carrier improving solubility, stability, and bioavailability. The water layer adjacent to the membrane surface lipophilic domain itself are controlling barrier for transport. However, molecular details of interaction between βCD lipid has not yet been clearly explained. Here, dynamics simulations were performed visualize process molecule with bilayer six microseconds in total. Our results show that passively diffuses into by pointing its...
Hepatitis C virus (HCV) causes an infectious disease that manifests itself as liver inflammation, cirrhosis, and can lead to the development of cancer. Its NS3/4A serine protease is a potent target for drug design since it responsible cleavage scissile peptide bonds in polyprotein important HCV life cycle. Herein, ligand-target interactions binding free energy four current inhibitors (boceprevir, telaprevir, danoprevir, BI201335) were investigated by all-atom molecular dynamics simulations...
Diffusion and adsorption of CO2/N2 mixtures in the zeolitic imidazolate framework ZIF-8 are investigated by molecular dynamics (MD) Gibbs ensemble Monte Carlo (GEMC) simulations. Structural changes called "gate opening" could be found for adsorbed single-component gases mixture. The gate opening appears mixture at a total number guest molecules per cavity between that pure CO2 N2 but closer to which is lower. Due stronger dependence upon temperature comparison with N2, selectivity predicted...
The stability of the thymidylate synthase (TS)/2-deoxyuridine-5-monophosphate (dUMP)/5,10-methylene-5,6,7,8-tetrahydrofolate (mTHF) ternary complex formation and Michael addition are considered as important steps that involved in inhibition mechanism anticancer prodrug 5-fluorouracil (5-FU). Here, effect three different halogen substitutions on C-5 position dUMP (XdUMPs = FdUMP, CldUMP, BrdUMP), normal substrate, TS/dUMP TS/dUMP/mTHF binary complexes, respectively, was investigated via...
The binding affinity of oseltamivir to the influenza B neuraminidase and its variants with three single substitutions, E119G, R152K, D198N, is investigated by MM/3D-RISM method. or free energy ligand receptor was found be determined a subtle balance two major contributions that largely cancel out each other: ligand-receptor interactions dehydration energy. theoretical results drug mutants reproduced observed trend in resistivity, measured IC50 ; high-level resistance E119G low-level D198N....
The human T1R2-T1R3 sweet taste receptor (STR) plays an important role in recognizing various low-molecular-weight sweet-tasting sugars and proteins, resulting the release of intracellular heterotrimeric G protein that turn leads to perception. Xylitol sorbitol, which are naturally occurring sugar alcohols (polyols) found many fruits vegetables, exhibit potential caries-reducing effect widely used for diabetic patients as low-calorie sweeteners. In present study, computational tools were...
The three-dimensional distribution function (DF) and the potential of mean force (PMF) water hydronium ions in five protonated states influenza A M2 channel are calculated by means reference interaction site model (3D-RISM) theory order to clarify proton conduction mechanism channel. Each state, denoted as iH, where i = 0−4, has a different number histidines, from 0 4. DF each state exhibits closed structures 0H, 1H, 2H open 3H 4H. In form, PMF indicate that excluded contrast, ion can...
The cyclin dependent kinases (CDKs), each with their respective regulatory partner that are involved in the regulation of cell cycle, apoptosis, and transcription, potentially interesting targets for cancer therapy. CDK6 complex D (CDK6/cycD) drives cellular proliferation by phosphorylation specific key target proteins. To understand flavonoids inhibit CDK6/cycD functions, molecular dynamics simulations (MDSs) were performed on three inhibitors, fisetin (FST), apigenin (AGN), chrysin (CHS),...
Multidrug resistance of the pandemic H1N1-2009 strain influenza has been reported due to widespread treatment using neuraminidase (NA) inhibitors, oseltamivir (Tamiflu), and zanamivir (Relenza). From clinical data, single I223R (IR(1)) mutant NA reduced efficacy by 45 10 times, (1) respectively. More seriously, these two inhibitors against double I223R/H275Y (IRHY(2)) was significantly a factor 12 374 21 respectively, compared wild-type.(2) This led question why is occurrence mutations and,...