T. Rungrotmongkol

Flavaglines as cross-kingdom translation inhibitors: Heavy halides at C6 potentiate antineoplastic, antiviral, and antifungal activities.

The growing prevalence of cancer, coupled with the rise of multidrug-resistant pathogens, presents a formidable challenge to modern medicine. The flavagline class of secondary metabolites has been shown to possess a unique capacity to target multiple conserved pathways across various human malignancies and microbial pa...

Novel sulfonylhydrazide anacardic acid derivatives as potent α-glucosidase inhibitors: Synthesis, crystal structure, biological evaluation, and computational studies

Boosting CO2 Hydrogenation to Formic Acid Through Secondary Metal Promotion in Fe3O‐Based MOF Catalysts

Metal–organic framework (MOF) catalysts are promising platforms for hydrogen energy systems, enabling CO2 conversion to formic acid (HCOOH), a liquid organic hydrogen carrier (LOHC) for hydrogen storage and release. Density functional theory (DFT) calculations (M06‐2X/6‐31G(d)/LANL2DZ) are performed to investigate CO2...

Design, Synthesis, and In Vitro Evaluation of Pinostrobin-Based Hydrazones as Potent α-Glucosidase Inhibitors

Twenty-four pinostrobin hydrazone derivatives (TN01–TN24) were synthesized through two continuous steps from pinostrobin, hydrazone, and aldehyde derivatives, well characterized and screened for inhibitory activity against yeast α-glucosidase (Saccharomyces cerevisiae). To further expand the chemical space, a QSAR-gu...

Repurposing Thiazole/Benzothiazole-Based Thiazolidinone Derivatives as SARS-CoV-2 Main Protease (Mpro) Inhibitors: An Integrated Computational and Experimental Study

Background/Objectives: SARS-CoV-2, the causative agent of COVID-19, relies on its main protease (Mpro) for viral replication, making this enzyme an attractive target for antiviral drug development. In the present study, we investigated whether a library of previously synthesized thiazole/benzothiazole-based thiazolidin...

Discovery of isocodonocarpine and sophoronol from Thai medicinal herbs as potential inhibitors of SARS-CoV-2 main protease: a molecular modeling perspective

It is suggested that ISO and SOP are promising candidates for SARS-CoV-2 Mpro inhibition, warranting further validation through in vitro and in vivo studies.

Fuzzy Support Vector Regression for QSAR Modeling of 9,10-Dihydrophenanthrene Derivatives Against SARS-CoV-2 3CLpro.

INTRODUCTION/OBJECTIVE Quantitative Structure-Activity Relationship (QSAR) modeling is a critical computational strategy in drug discovery; however, data heterogeneity and experimental noise frequently compromise model reliability. In this study, QSAR models were developed to predict the inhibitory activity of 9,10-dih...

Revisiting the Mechanism of Fluoroacetate Dehalogenase-Catalyzed Degradation of Fluorocarboxylic Acid via Cluster Models.

Fluoroacetate dehalogenase (FAcD) is a unique, nonmetal-dependent enzyme capable of cleaving the inert C-F bond of fluoroacetate (FA) under mild conditions, making it an important enzymatic model for organofluorine degradation. This study investigated the catalytic degradation mechanism of FA by FAcD using density func...

Discovery of Bis-Thiourea Derivatives as Human DNA Topoisomerase IIα Inhibitors with Potent Anticancer Effects

DNA topoisomerase IIα (Topo IIα) is essential for maintaining genomic stability during DNA replication and mitosis and is highly expressed in cancer cells, making it a promising target for anticancer therapy. In this study, bis-thiourea derivatives were investigated for their Topo IIα inhibitory activity and anticancer...

Computational Analysis of Sequence Editability in the Theophylline RNA Aptamer as a Functional RNA Module

Results show that sequence changes outside the binding site can modulate ligand binding indirectly, and that the ligand interaction network is useful for evaluating edited aptamers.