A5004042314- Computational Drug Discovery Methods
- SARS-CoV-2 and COVID-19 Research
- Alzheimer's disease research and treatments
- Cholinesterase and Neurodegenerative Diseases
- Protein Structure and Dynamics
- Retinoids in leukemia and cellular processes
- Protein Interaction Studies and Fluorescence Analysis
- RNA and protein synthesis mechanisms
- Cardiac pacing and defibrillation studies
- thermodynamics and calorimetric analyses
- Lipid Membrane Structure and Behavior
- Artificial Immune Systems Applications
- Pharmacogenetics and Drug Metabolism
- COVID-19 Pandemic Impacts
- Antimicrobial Resistance in Staphylococcus
- Pneumonia and Respiratory Infections
- Healthcare professionals’ stress and burnout
- DNA and Nucleic Acid Chemistry
- SARS-CoV-2 detection and testing
- Viral Infections and Vectors
- Viral gastroenteritis research and epidemiology
- COVID-19 and Mental Health
- Drug Transport and Resistance Mechanisms
- Influenza Virus Research Studies
- Chemical Synthesis and Analysis
Dong Thap University
2017-2023
Bạch Mai Hospital
2021-2023
Institute for Computational Science and Technology
2016-2022
Vietnam National University Ho Chi Minh City
2013-2019
Ho Chi Minh City University of Technology
2017-2019
Hospital for Tropical Diseases
2008
Saitama International Medical Center
2008
The 2019 novel coronavirus (SARS-CoV-2) epidemic, which was first reported in December Wuhan, China, declared a pandemic by the World Health Organization March 2020. Genetically, SARS-CoV-2 is closely related to SARS-CoV, caused global epidemic with 8096 confirmed cases more than 25 countries from 2002 2003. Given significant morbidity and mortality rate, current poses danger all of humanity, prompting us understand activity at atomic level. Experimental studies have revealed that spike...
The outbreak of a new coronavirus SARS-CoV-2 (severe acute respiratory syndrome-coronavirus 2) has caused global COVID-19 (coronavirus disease 2019) pandemic, resulting in millions infections and thousands deaths around the world. There is currently no drug or vaccine for COVID-19, but it been revealed that some commercially available drugs are promising, at least treating symptoms. Among them, remdesivir, which can block activity RNA-dependent RNA polymerase (RdRp) old SARS-CoV MERS-CoV...
The emergence of the variant concern Omicron (B.1.1.529) severe acute respiratory syndrome coronavirus 2 has aggravated Covid-19 pandemic due to its very contagious ability. high infection rate may be binding affinity human cells, but both experimental and computational studies have yielded conflicting results on this issue. Some shown that binds angiotensin-converting enzyme (hACE2) more strongly than wild type (WT), other reported comparable affinities. To shed light open problem, in work,...
The blood–brain barrier (BBB) is a physical that regulates the homeostasis of neural microenvironment. A relative estimate BBB permeability, which important for drug design, may be experimentally provided by logBB (the concentration ratio) and logPS (permeability–surface-area product), while many computational methods aim to identify key properties correlate well with these quantities. Although currently existing (e.g., quantitative structure activity relation) have made significant...
We performed a retrospective case-series study of patients with influenza A (H5N1) admitted to the National Institute Infectious and Tropical Diseases in Hanoi, Vietnam, from January 2004 through July 2005 symptoms acute respiratory tract infection, history high-risk exposure or chest radiographic findings such as pneumonia, positive for A/H5 viral RNA by reverse transcription-PCR. investigated data 29 (mean age 35.1 years) whom 7 (24.1%) had died. Mortality rates were 20% (5/25) 50% (2/4)...
Adopting a cross-sectional study design, we aimed to examine the prevalence of psychological problems in different healthcare workers during COVID-19 pandemic hospitals these hotspots (Da Nang city and Quang Nam province) explore socioeconomic control-related factors that are associated with various problems. A total 611 were included final analysis from 1 August 2020 31 2020. The anxiety, depression, insomnia, overall was 26.84%, 34.70%, 34.53%, 46.48%, respectively. rates anxiety...
In the Asia-Pacific region, heart failure (HF) is associated with significant health and socioeconomic burden. Given differences in epidemiology of HF, as well availability healthcare resources between Asian Western countries, an Pacific Society Cardiology (APSC) working group developed consensus recommendations on management chronic HF region. The APSC expert panel reviewed appraised available evidence using Grading Recommendations Assessment, Development Evaluation (GRADE) system....
In 2012, it was reported that anticancer drug bexarotene reduced amyloid plaque and improved mental functioning in a small sample of mice engineered to exhibit Alzheimer's like symptoms. It has been suggested stimulates expression apolipoprotein E (ApoE) leading intracellular clearance beta (Aβ). However, the effect on plaques not seen some mouse models. Two interesting questions include whether can destroy Aβ fibrils via direct interaction with them how this compound impacts lag phase...
We have probed small molecule compound CID 9998128 as a potential multitarget drug for the Alzheimer's disease (AD) using in silico and vitro experiments. By all-atom simulation molecular mechanics Poisson–Boltzmann surface area (MM-PBSA) method, we demonstrated that this strongly binds to both amyloid β42 (Aβ42) fibrils β-secretase, van der Waals interaction dominates over electrostatic binding affinity. A detailed analysis at atomic level revealed indazole 99998128 structure made major...
Combining Lipinski's rule with the docking and steered molecular dynamics simulations using PubChem data base of about 1.4 million compounds, we have obtained DNA dyes Hoechst 34580 33342 as top-leads for Alzheimer's disease. The binding properties these ligands to amyloid beta (Aβ) fibril were thoroughly studied by in silico vitro experiments. prefer locate near hydrophobic regions affinity mainly governed van der Waals interaction. By Thioflavin T assay, it was found that inhibition...
The formation and accumulation of amyloid aggregates are the phenomena that accompany amyloidoses, which currently untreatable include Alzheimer's Parkinson's diseases, diabetes mellitus, non-neuropathic lysozyme systemic amyloidosis, others. One very promising therapeutic approaches seems to be an inhibition and/or clearance aggregates. Small molecules have a great potential interfere with fibrillation peptides polypeptides, can improved by connection cyclic structures into single...
Steered molecular dynamics (SMD) simulation is a powerful method in computer-aided drug design as it can be used to access the relative binding affinity with high precision but low computational cost. The success of SMD depends on choice direction along which ligand pulled from receptor-binding site. In most simulations, unidirectional pathway was used, some cases, this resulted colliding complex surface exit tunnel. To overcome difficulty, several variants multidirectional pulling have been...
The COVID-19 pandemic, which has already claimed millions of lives, continues to pose a serious threat human health, requiring the development new effective drugs. Non-structural proteins SARS-CoV-2 play an important role in viral replication and infection. Among them, NSP16 (non-structured protein 16) its cofactor NSP10 10) perform C2'-O methylation at 5' end RNA, promotes efficient virus replication. Therefore, NSP16-NSP10 complex becomes attractive target for drug development. Using...
LSD1 is one of the important proteins which help transcriptional machine to access DNA though open or close around histone. It can also demethylate p53 at specific lysines altering p53-mediated process could lead inhibition role in promoting apoptosis. Thus, activity by small compounds becomes a promising cancer therapy. Combining Lipinski's rule with docking and steered molecular dynamics simulation we have found from traditional Chinese medicine database four that are good candidates for...
The lacking of the vertical mirror symmetry in Janus structures compared to their conventional metal monochalcogenides/dichalcogenides leads characteristic properties, which are predicted play significant roles for various promising applications. In this framework, we systematically examine structural, mechanical, electronic, and optical properties two-dimensional 2H CrXO (X = S, Se, Te) monolayers by using first-principles calculation method based on density functional theory. obtained...
Recently, it has been reported that anti-cancer drug bexarotene can remarkably destroy amyloid beta (Aβ) plaques in mouse models suggesting therapeutic potential for Alzheimer's disease. However, the effect of on clearance not seen some models. One possible mechanisms explaining this phenomenon is levels up expression apolipoprotein 4 (ApoE4) leading to intracellular Aβ peptide. Therefore, an interesting question emerges whether by direct interaction with them or preventing production...