1.Computer-aided drug design of Azadirachta indica compounds against nervous necrosis virus by targeting grouper heat shock cognate protein 70 (GHSC70): quantum mechanics calculations and molecular dynamic simulation approaches
Sk Injamamul ISLAM ; Saloa SALOA ; Sarower MAHFUJ ; Md Jakiul ISLAM ; Moslema Jahan MOU
Genomics & Informatics 2022;20(3):e33-
Nervous necrosis virus (NNV) is a deadly infectious disease that affects several fish species. It has been found that the NNV utilizes grouper heat shock cognate protein 70 (GHSC70) to enter the host cell. Thus, blocking the virus entry by targeting the responsible protein can protect the fishes from disease. The main objective of the study was to evaluate the inhibitory potentiality of 70 compounds of Azadirachta indica (Neem plant) which has been reported to show potential antiviral activity against various pathogens, but activity against the NNV has not yet been reported. The binding affinity of 70 compounds was calculated against the GHSC70 with the docking and molecular dynamics (MD) simulation approaches. Both the docking and MD methods predict 4 (PubChem CID: 14492795, 10134, 5280863, and 11119228) inhibitory compounds that bind strongly with the GHSC70 protein with a binding affinity of –9.7, –9.5, –9.1, and –9.0 kcal/mol, respectively. Also, the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the compounds confirmed the drug-likeness properties. As a result of the investigation, it may be inferred that Neem plant compounds may act as significant inhibitors of viral entry into the host cell. More in-vitro testing is needed to establish their effectiveness.
2.Epidemiology of fragility hip fractures in Nan, Thailand
Worapong SUCHARITPONGPAN ; Nuttorn DARAPHONGSATAPORN ; Surapot SALOA ; Nattaphon PHILAWUTH ; Prapan CHONYUEN ; Kaiwan SRIRUANTHONG ; Krairoek WAIWATTANA
Osteoporosis and Sarcopenia 2019;5(1):19-22
OBJECTIVES: Hip fracture is the most serious consequence of falling in elderly with osteoporosis. Patients with hip fractures suffer functional deterioration and increased morbidity especially during the first year after fracture. Rapid increase in the proportion of the elderly increases the prevalence of hip fractures in Thailand, leading to major problem for public health. There is substantial variation in the incidence of hip fracture in different regions of Thailand. Demographic data are required to improve management and prevention. This study was aimed to describe the demographic data and to determine the incidence of fragility hip fractures in Nan, Thailand. METHODS: A retrospective, cohort study had been conducted in Nan and Pua hospital. Patients with hip fractures were sorted by International Classification of Diseases 10th Revision (S72.0–S72.2) from September 1, 2014 to December 31, 2017. Statistical analyses were conducted using descriptive analysis and 95% confidence interval. RESULTS: The incidence of hip fractures in Nan province in 2015–2017 were 211.6, 214.9 and 238.5 per 100,000 person-years, respectively. There were 876 patients in this study. Higher incidence was found in female (ratio, 2.5:1). About 87.2% of the fracture occurred inside the house. There were 5.9% who had refracture. The median for refracture time was 143 weeks. CONCLUSIONS: The incidence of hip fractures in Nan province was classified as moderate severity and was increasing between 2015 and 2017. A coordinated, multidisciplinary approach in homecare management especially in fall prevention are important factors to reduce incidence of fragility hip fracture.
Accidental Falls
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Aged
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Cohort Studies
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Epidemiology
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Female
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Hip Fractures
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Hip
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Humans
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Incidence
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International Classification of Diseases
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Osteoporosis
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Prevalence
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Public Health
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Retrospective Studies
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Thailand
3.Designing a novel mRNA vaccine against Vibrio harveyi infection in fish: an immunoinformatics approach
Sk Injamamul ISLAM ; Moslema Jahan MOU ; Saloa SANJIDA ; Muhammad TARIQ ; Saad NASIR ; Sarower MAHFUJ
Genomics & Informatics 2022;20(1):e11-
Vibrio harveyi belongs to the Vibrio genus that causes vibriosis in marine and aquatic fish species through double-stranded DNA virus replication. In humans, around 12 Vibrio species can cause gastroenteritis (gastrointestinal illness). A large amount of virus particles can be found in the cytoplasm of infected cells, which may cause death. Despite these devastating complications, there is still no cure or vaccine for the virus. As a result, we used an immunoinformatics approach to develop a multi-epitope vaccine against most pathogenic hemolysin gene of V. harveyi. The immunodominant T- and B-cell epitopes were identified using the hemolysin protein. We developed a vaccine employing three possible epitopes: cytotoxic T-lymphocytes, helper T-lymphocytes, and linear B-lymphocyte epitopes, after thorough testing. The vaccine was developed to be antigenic, immunogenic, and non-allergenic, as well as having a better solubility. Molecular dynamics simulation revealed significant structural stiffness and binding stability. In addition, the immunological simulation generated by computer revealed that the vaccination might elicit immune reactions in the actual life after injection. Finally, using Escherichia coli K12 as a model, codon optimization yielded ideal GC content and a higher codon adaptation index value, which was then included in the cloning vector pET2+ (a). Altogether, our experiment implies that the proposed peptide vaccine might be a good option for vibriosis prophylaxis.