Thanyada Rungrotmongkol
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Chlorinated bis-4-hydroxycoumarins suppress flavivirus replication by inhibiting dengue virus type 2 translation and replication Open
Dengue virus (DENV) remains a major global health threat, and no clinically approved antiviral therapy is currently available. Halogenated biscoumarins have been reported as versatile antimicrobial and antiviral agents. Here, we screened e…
View article: Designing Potent HIV-1 Protease Inhibitors Using Machine Learning and QSAR Approaches
Designing Potent HIV-1 Protease Inhibitors Using Machine Learning and QSAR Approaches Open
Acquired Immune Deficiency Syndrome (AIDS), caused by Human Immunodeficiency Virus type-1 (HIV-1), remains a global health crisis. Despite advances in antiretroviral therapy, drug resistance, particularly to protease inhibitors, persists a…
View article: Identification of Sulfonamide-Vinyl Sulfone/Chalcone and Berberine-Cinnamic Acid Hybrids as Potent DENV and ZIKV NS2B/NS3 Allosteric Inhibitors
Identification of Sulfonamide-Vinyl Sulfone/Chalcone and Berberine-Cinnamic Acid Hybrids as Potent DENV and ZIKV NS2B/NS3 Allosteric Inhibitors Open
Dengue virus (DENV) and Zika virus (ZIKV) are flaviviruses transmitted by Aedes spp. mosquitoes, causing a spectrum of symptoms ranging from mild fevers and joint pain to severe damage to vital organs, including the kidneys, brain, and liv…
View article: Identification and pharmacological characterization of a natural folipastatin as a CFTR inhibitor and potential anti-secretory agent in a human colonoid model
Identification and pharmacological characterization of a natural folipastatin as a CFTR inhibitor and potential anti-secretory agent in a human colonoid model Open
Background Overstimulation of cAMP-induced intestinal chloride secretion is a major cause of secretory diarrheas affecting both children and adults. This study aimed to investigate an anti-secretory effect of folipastatin, a natural depsid…
View article: Synthesis, Biological Evaluation, and Docking Study of Rhinacanthin-Related Derivatives as α-Glucosidase Inhibitors
Synthesis, Biological Evaluation, and Docking Study of Rhinacanthin-Related Derivatives as α-Glucosidase Inhibitors Open
This study describes the design, synthesis, and in vitro evaluation of 25 rhinacanthin-related derivatives as potential α-glucosidase inhibitors. The synthesized compounds were characterized using 1H and 13C NMR spectroscopy as well as mas…
View article: Catalytic Residue Reprogramming Enhances Enzyme Activity at Alkaline pH via Phenolate-Mediated Proton Transfer
Catalytic Residue Reprogramming Enhances Enzyme Activity at Alkaline pH via Phenolate-Mediated Proton Transfer Open
Achieving efficient enzyme catalysis under extreme pH conditions remains a major challenge in biocatalysis and synthetic biology. To address this, we present an enzyme engineering strategy that integrates rational redesign of catalytic res…
View article: Atomistic-Level Structural Insight into Vespa Venom (Ves a 1) and Lipid Membrane Through the View of Molecular Dynamics Simulation
Atomistic-Level Structural Insight into Vespa Venom (Ves a 1) and Lipid Membrane Through the View of Molecular Dynamics Simulation Open
This study used all-atom molecular dynamics simulations to investigate the structural dynamics of Ves a 1, a phospholipase from Vespa affinis venom, and its interactions within a lipid membrane environment, both alone and in the presence o…
View article: Discovery of <i>bis</i> -thiourea derivatives as potent tyrosinase inhibitors: combined experimental and computational study
Discovery of <i>bis</i> -thiourea derivatives as potent tyrosinase inhibitors: combined experimental and computational study Open
Tyrosinase, a key enzyme in melanin synthesis, serves as a primary target for developing depigmenting agents. The search for novel tyrosinase inhibitors is needed due to the adverse effects of current inhibitors. This study evaluated 16 bi…
View article: The First Report on α‐Glucosidase, Tyrosinase, and Free Radical Inhibitory Activities of <i>Pandanus helicopus</i> Kurz Fruits and Their Phytochemicals
The First Report on α‐Glucosidase, Tyrosinase, and Free Radical Inhibitory Activities of <i>Pandanus helicopus</i> Kurz Fruits and Their Phytochemicals Open
The tropical plant Pandanus helicopus Kurz, a member of the Pandanaceae family found in peatland regions of Central Kalimantan, is recognized for its pharmacological potential attributed to secondary metabolites. This current study represe…
View article: High-binding affinity nanobody against SARS-CoV-2 XBB.1.5: Computational-based protein engineering
High-binding affinity nanobody against SARS-CoV-2 XBB.1.5: Computational-based protein engineering Open
The emergence of the SARS-CoV-2 variant XBB.1.5 has triggered a global health crisis by enhancing viral entry into cells via its spike protein. This study addresses the urgent need to develop neutralizing nanobodies (Nbs) to counteract the…
View article: Mechanistic Insights into Enhanced Reactivation of Organophosphate-Inhibited Enzymes by Methyl-Substituted 2-Pralidoxime Analogs
Mechanistic Insights into Enhanced Reactivation of Organophosphate-Inhibited Enzymes by Methyl-Substituted 2-Pralidoxime Analogs Open
Organophosphate (OP) compounds, such as paraoxon (POX), inhibit enzymes critical for neurotransmission, causing severe neurotoxic effects. Pralidoxime (2-pyridine aldoxime methyl chloride) or 2-PAM is commonly employed to reverse this inhi…
View article: M3S-GRPred: a novel ensemble learning approach for the interpretable prediction of glucocorticoid receptor antagonists using a multi-step stacking strategy
M3S-GRPred: a novel ensemble learning approach for the interpretable prediction of glucocorticoid receptor antagonists using a multi-step stacking strategy Open
Accelerating drug discovery for glucocorticoid receptor (GR)-related disorders, including innovative machine learning (ML)-based approaches, holds promise in advancing therapeutic development, optimizing treatment efficacy, and mitigating …
View article: Identification of novel TMEM16A blockers through integrated virtual screening, molecular dynamics, and experimental studies
Identification of novel TMEM16A blockers through integrated virtual screening, molecular dynamics, and experimental studies Open
The calcium-activated chloride channel TMEM16A is a promising drug target for treating hypertension, secretory diarrheas, and various cancers, including head and neck cancer. Despite its potential, no FDA-approved drugs have provided the s…
View article: Jorunnamycin A induces apoptosis in pancreatic ductal adenocarcinoma cells, spheroids, and patient-derived organoids by modulating KRAS-mediated survival pathways
Jorunnamycin A induces apoptosis in pancreatic ductal adenocarcinoma cells, spheroids, and patient-derived organoids by modulating KRAS-mediated survival pathways Open
Pancreatic ductal adenocarcinoma (PDAC) is an aggressive malignancy with a poor prognosis, frequently driven by oncogenic KRAS mutations. Among these, KRAS G12D is the most prevalent, contributing to chemoresistance and limiting the effica…
View article: Correction: Suriya et al. Integration of In Silico Strategies for Drug Repositioning towards P38α Mitogen-Activated Protein Kinase (MAPK) at the Allosteric Site. Pharmaceutics 2022, 14, 1461
Correction: Suriya et al. Integration of In Silico Strategies for Drug Repositioning towards P38α Mitogen-Activated Protein Kinase (MAPK) at the Allosteric Site. Pharmaceutics 2022, 14, 1461 Open
In the original publication [...]
View article: Rational Design for Antioxidant Diphenylamine Derivatives Using Quantitative Structure–Activity Relationships and Quantum Mechanics Calculations
Rational Design for Antioxidant Diphenylamine Derivatives Using Quantitative Structure–Activity Relationships and Quantum Mechanics Calculations Open
Diphenylamine (DPA) derivatives, used as antioxidants in rubber‐based products, inhibit autoxidation by donating hydrogen atoms to peroxyl radicals. Octanol–water partition coefficient (LogK ow ), an antioxidant index, helps predict their …
View article: Inclusion complex of water-soluble arbutin with β-cyclodextrin: Computer modeling and experimental studies
Inclusion complex of water-soluble arbutin with β-cyclodextrin: Computer modeling and experimental studies Open
A water-soluble arbutin was investigated for its potential to form an inclusion complex with β-cyclodextrin (β-CD). Molecular modeling tests confirmed that arbutin can be accommodated within the cavity of β-CD primarily through Van der Waa…
View article: SynProtX: a large-scale proteomics-based deep learning model for predicting synergistic anticancer drug combinations
SynProtX: a large-scale proteomics-based deep learning model for predicting synergistic anticancer drug combinations Open
Motivation Drug combination therapy plays a pivotal role in addressing the molecular heterogeneity of cancer, improving treatment efficacy, minimizing resistance, and reducing toxicity. Deep learning approaches have significantly advanced …
View article: Identification of sulfonylated indolo[1,2-<i>a</i>]quinolines as EGFR tyrosine kinase inhibitors
Identification of sulfonylated indolo[1,2-<i>a</i>]quinolines as EGFR tyrosine kinase inhibitors Open
A potential EGFR-TK inhibitor, 7-methyl-6-phenyl-5-tosylindolo[1,2- a ]quinoline (IQSO2R-I), is reported. It is as potent as afatinib in A549 cells, with slightly lower toxicity in Vero cells.
View article: Repurposing FDA-approved drugs targeting FZD10 in nasopharyngeal carcinoma: insights from molecular dynamics simulations and experimental validation
Repurposing FDA-approved drugs targeting FZD10 in nasopharyngeal carcinoma: insights from molecular dynamics simulations and experimental validation Open
Wnt signaling is a critical pathway implicated in cancer development, with Frizzled proteins, particularly FZD10, playing key roles in tumorigenesis and recurrence. This study focuses on the potential of repurposed FDA-approved drugs targe…
View article: Furopyridine Derivatives as Potent Inhibitors of the Wild Type, L858R/T790M, and L858R/T790M/C797S EGFR
Furopyridine Derivatives as Potent Inhibitors of the Wild Type, L858R/T790M, and L858R/T790M/C797S EGFR Open
The treatment of patients with nonsmall cell lung cancer (NSCLC) using epidermal growth factor receptor (EGFR) inhibitors is complicated by drug-sensitive activating L858R/T790M and L858R/T790M/C797S mutations. To overcome drug resistance,…
View article: Buparlisib and ponatinib inhibit aggressiveness of cholangiocarcinoma cells via suppression of IRS1-related pathway by targeting oxidative stress resistance
Buparlisib and ponatinib inhibit aggressiveness of cholangiocarcinoma cells via suppression of IRS1-related pathway by targeting oxidative stress resistance Open
Cholangiocarcinoma (CCA) is an oxidative stress-driven liver cancer with bile duct epithelial cell phenotypes and currently lacks effective treatments, making targeted drug therapy urgently needed. Oxidative stress plays a critical role in…
View article: Augmented Global Protein Acetylation Diminishes Cell Growth and Migration of Cholangiocarcinoma Cells
Augmented Global Protein Acetylation Diminishes Cell Growth and Migration of Cholangiocarcinoma Cells Open
We have previously shown that the overexpression of acetyl-CoA carboxylase 1 (ACC1) was associated with the poor prognosis of cholangiocarcinoma (CCA) patients, and suppression of its expression in CCA cell lines deteriorated cell growth. …
View article: Design, Synthesis, and Biological Evaluation of Darunavir Analogs as HIV-1 Protease Inhibitors
Design, Synthesis, and Biological Evaluation of Darunavir Analogs as HIV-1 Protease Inhibitors Open
Darunavir, a frontline treatment for HIV infection, faces limitations due to emerging multidrug resistant (MDR) HIV strains, necessitating the development of analogs with improved activity. In this study, a combinatorial in silico approach…