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Leveraging molecular dynamics, physicochemical, and structural analysis to explore OMP33-36 protein as a drug target in Acinetobacter baumannii: An approach against nosocomial infection.
J Mol Graph Model
January 2025
Amity Institute of Biotechnology, Amity University Uttar Pradesh, Lucknow Campus, Gomtinagar Extension, Lucknow, 226028, India; Research Cell, Amity University Uttar Pradesh, Lucknow Campus, India. Electronic address:
The Acinetobacter baumannii is a member of the "ESKAPE" bacteria responsible for many serious multidrug-resistant (MDR) illnesses. This bacteria swiftly adapts to environmental cues leading to the emergence of multidrug-resistant variants, particularly in hospital/medical settings. In this work, we have demonstrated the outer membrane protein 33-36 (Omp33-36) porin as a potential therapeutic target in A.
View Article and Find Full Text PDFComputational insights into the redox properties and electronic structures of [Tc=O] complexes: Implications for Tc-radiopharmaceuticals.
J Mol Graph Model
January 2025
"VINČA" Institute of Nuclear Sciences - National Institute of the Republic of Serbia, University of Belgrade, 11001, Belgrade, Serbia.
Technetium-99m plays a pivotal role in nuclear medicine, offering unique IMAGING capabilities due to its favorable physical and chemical properties. This study investigates the redox behavior and electronic structures of three representative Tc(V) oxo complexes, [TcO(HMPAO)], [TcO(Bicisate)], and [TcO(DMSA)], using computational techniques. Employing relativistic density functional theory with the Zero-Order Regular Approximation (ZORA), we analyze singlet-triplet energy gaps, Gibbs free energy changes, and redox potentials in neutral and acidic environments.
View Article and Find Full Text PDFLigand-Conditioned Side Chain Packing for Flexible Molecular Docking.
J Chem Theory Comput
January 2025
State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China.
Molecular docking is a crucial technique for elucidating protein-ligand interactions. Machine learning-based docking methods offer promising advantages over traditional approaches, with significant potential for further development. However, many current machine learning-based methods face challenges in ensuring the physical plausibility of generated docking poses.
View Article and Find Full Text PDFSelenium modulates bisphenol A-induced intestinal apoptosis, oxidative stress and autophagy in rats: A biochemical, histological and immunohistochemical study.
Arch Environ Occup Health
January 2025
Department of Human Anatomy and Embryology, Faculty of Medicine, Mansoura University, Mansoura, Egypt.
Bisphenol A (BPA) is a hazardous endocrine disruptor released into the environment during the production of certain plastics used for covering of food and beverage cans. In this work, we examined the protective benefits of selenium (Se) against intestinal damage induced by BPA in male rats. Rats were distributed randomly into four groups.
View Article and Find Full Text PDFEnhanced antimycotic activity of biomodified copper oxide nanoparticles from indigenous state flowers of Jharkhand: an and approach.
Nat Prod Res
January 2025
Department of Bioengineering and Biotechnology, Birla Institute of Technology, Ranchi, Jharkhand, India.
Current study investigates the medicinal applications of (Palash), the state flower of Jharkhand, India, focusing on synthesising biomodified copper oxide nanoparticles (CuO-NPs) and its antifungal properties. Flavonoid content in the flower extract was quantified by aluminium chloride colorimetric analysis. CuO-NPs were synthesised via co-precipitation method and then modified with methanolic flower extract.
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