Sombat Ketrat

• Kasetsart University

Mutations in DNA gyrase confer resistance to fluoroquinolones, second-line antibiotics for Mycobacterium tuberculosis infections. Identification of new agents that inhibit M. tuberculosis DNA gyrase ATPase activity is one strategy to overcome this. Here, bioisosteric designs using known inhibitors as templates were employed to define novel inhibito...

Background: JAK2 inhibitors have been proposed as a new therapeutic option for thalassemia therapy. The objective of this study was to discover the key structural features for improving 2-aminopyrimidine derivatives as potential JAK2 inhibitors. Materials & methods: Quantitative structure–activity relationship (QSAR) approaches (hologram QSAR and c...

Mycobacterium tuberculosis protein kinase B (PknB) is essential to mycobacterial growth and has received considerable attention as an attractive target for novel anti-tuberculosis drug development. Here, virtual screening, validated by biological assays, was applied to select candidate inhibitors of M. tuberculosis PknB from the Specs compound libr...

Serine/threonine protein kinase B (PknB) is essential to Mycobacterium tuberculosis (M. tuberculosis) cell division and metabolism and a potential anti-tuberculosis drug target. Here we apply Hologram Quantitative Structure Activity Relationship (HQSAR) and three-dimensional QSAR (Comparative Molecular Similarity Indices Analysis (CoMSIA)) methods...

Aim: In silico screening approaches were performed to discover novel InhA inhibitors. Methods: Candidate InhA inhibitors were obtained from the combination of virtual screening and pharmacokinetic prediction. In addition, molecular mechanics Poisson–Boltzmann surface area, molecular mechanics Generalized Born surface area and WaterSwap methods were...

Serum albumin (SA) is the most abundant protein in blood. SA carries a diverse range of nutrients and drugs. It has wide clinical and biochemical applications. Especially, administering human serum albumin (HSA) can increase albumin level and blood pressure in ill dogs and humans. Nonetheless, the use of HSA therapy is still controversial. Using al...

The effect of an external electric field (EF) on the methane adsorption and its activation on iron‐embedded graphene (Fe‐GPs) are investigated by using the M06‐L density functional method. The EF is applied in the perpendicular direction to the graphene in the range of −0.015 to +0.015 a.u. with the interval of 0.005 a.u. The effects of EF on the a...

The process of recording Electroencephalography (EEG) signals is onerous and requires massive storage to store signals at an applicable frequency rate. In this work, we propose the Event-Related Potential Encoder Network (ERPENet); a multi-task autoencoder-based model, that can be applied to any ERP-related tasks. The strength of ERPENet lies in it...

The process of recording Electroencephalography (EEG) signals is onerous and requires massive storage to store signals at an applicable frequency rate. In this work, we propose the EventRelated Potential Encoder Network (ERPENet); a multi-task autoencoder-based model, that can be applied to any ERP-related tasks. The strength of ERPENet lies in its...

CO oxidation by N2O as the oxidant on metal−organic frameworks containing coordinatively unsaturated sites are examined by means of quantum-chemical calculations. The ramifications of the different transition metals in the isostructural series M3(btc)2 (M = Cr, Fe, Co, Ni, Cu, and Zn) are also analyzed. The relationship between the activation energ...

First-principles gradient-corrected density functional theory electronic structure calculations of the haptotropic rearrangement of a Cr(CO)(3) unit on naphthalene and phenanthrene derivatives are reported. Coupled-cluster calibration studies of Cr(CO)(3) complexes with benzene and naphthalene derivatives confirm the accuracy of the applied Becke e...

A series of densely substituted hydroquinoid phenanthrene tricarbonyl chromium complexes prepared via benzannulation of naphthyl carbene complexes have been subjected to haptotropic metal migration. The rearrangements were monitored by IR and NMR spectrometry using dibutyl ether, hexafluorobenzene, and/or octafluorotoluene as solvents, respectively...

The structures of alkali-exchanged faujasite (X–FAU, X = Li+ or Na+ ion) and ZSM-5 (Li–ZSM-5) zeolites and their interactions with ethylene have been investigated by means of quantum cluster and embedded cluster approaches at the B3LYP/6-31G(d, p) level of theory. Inclusion of the Madelung potential from the zeolite framework has a significant effe...