A new series of 2-substituted 4-(2,5-dichloro thienyl)-1,3-thiazoles are synthesized by the reaction of 2-bromo-1-(2,5-dichlorothien-3-yl) ethanone with thiourea and substituted thioamides. The newly synthesized compounds 4a-e are characterized by analytical (1)H NMR, (13)C NMR and mass spectral data. The newly synthesized compounds are screened for antifungal and antibacterial activities. Among them 4a and 4d exhibited good antifungal and antibacterial activities. The newly synthesized compounds are subjected to molecular docking studies for the inhibition of the enzyme l-glutamine: d-fructose-6-phosphate amidotransferase [GlcN-6-P] (EC 2.6.1.16) which is a new target for antifungals. Among the five molecules taken for docking studies 2-(8-quinolinyl)-4-(2,5-dichloro thienyl)-1,3-thiazole 4d shows minimum binding and docking energy and may be considered as good inhibitor of GlcN-6-P synthase.
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http://dx.doi.org/10.1016/j.ejmech.2010.03.039 | DOI Listing |
JACS Au
December 2024
Key Laboratory of Molecular Enzymology and Engineering of Ministry of Education, School of Life Sciences, Jilin University, Changchun 130023, P. R. China.
In this study, we developed a machine-learning-aided protein design strategy for engineering hemoglobin (VHb) as carbene transferase. A Natural Language Processing (NLP) model was used for the first time to construct an algorithm (EESP, enzyme enantioselectivity score predictor) and predict the enantioselectivity of VHb. We identified critical amino acid residue sites by molecular docking and established a simplified mutation library by site-saturated mutagenesis.
View Article and Find Full Text PDFBiochem Res Int
December 2024
Kentucky College of Osteopathic Medicine, University of Pikeville, Pikeville 41501, Kentucky, USA.
Alzheimer's disease (AD), a neurological disorder, is one of the major reasons for memory loss in the world. AD is characterized by a sequela of cognitive and functional decline caused by brain cell degeneration. Paeoniflorin is a monoterpenoid glycoside found in plants of the Paeoniaceae family, which are known for their medicinal properties including dementia.
View Article and Find Full Text PDFIran J Parasitol
January 2024
Parasitology Laboratory, Department of Microbiology and Parasitology, Federal University of Pelotas, Pelotas, Brazil.
Background: Avian trichomoniasis is an important disease that causes bird mortality, both wild and captive, around the world. This study evaluated the in vitro cytotoxicity, antioxidant, and antiparasitic activity of citral (3.7-Dimetil-2.
View Article and Find Full Text PDFOncol Res
December 2024
Department of Biotherapy, Cancer Center and State Key Laboratory of Biotherapy, West China Hospital, Sichuan University, Chengdu, 610041, China.
Background: Triple-negative breast cancer (TNBC), characterized by its lack of traditional hormone receptors and HER2, presents a significant challenge in oncology due to its poor response to conventional therapies. Autophagy is an important process for maintaining cellular homeostasis, and there are currently autophagy biomarkers that play an effective role in the clinical treatment of tumors. In contrast to targeting protein activity, intervention with protein-protein interaction (PPI) can avoid unrelated crosstalk and regulate the autophagy process with minimal interference pathways.
View Article and Find Full Text PDFOncol Res
December 2024
Department of Pathology, College of Medicine, King Khalid University, Abha, 62521, Saudi Arabia.
Background: Gastric cancer (GC) remains a global health burden and is often characterized by heterogeneous molecular profiles and resistance to conventional therapies. The phosphoinositide 3-kinase and PI3K and Janus kinase (JAK) signal transducer and activator of transcription (JAK-STAT) pathways play pivotal roles in GC progression, making them attractive targets for therapeutic interventions.
Methods: This study applied a computational and molecular dynamics simulation approach to identify and characterize SBL-JP-0004 as a potential dual inhibitor of JAK2 and PI3KCD kinases.
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