LAUSR

Computational Exploration of the Synergistic Anticancer Effect of a Multi-Action Ru(II)–Pt(IV) Conjugate

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2 Published in 2022 at "Inorganic Chemistry"

DOI: 10.1021/acs.inorgchem.2c02223

Abstract: An in-depth computational study of the ability of a recently proposed multi-action Ru(II)–Pt(IV) conjugate to act as a photosensitizer in photodynamic therapy (PDT) and chemotherapeutic drugs is presented here. The investigated complex is characterized by… read more here.

Keywords: exploration synergistic; synergistic anticancer; computational exploration; action conjugate ... See more keywords

Computational Exploration and Characterization of Potential Calcium Sensitizing Mutations in Cardiac Troponin C

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1 Published in 2022 at "Journal of chemical information and modeling"

DOI: 10.1021/acs.jcim.2c01132

Abstract: Calcium-dependent heart muscle contraction is regulated by the cardiac troponin protein complex (cTn) and specifically by the N-terminal domain of its calcium binding subunit (cNTnC). cNTnC contains one calcium binding site (site II), and altered… read more here.

Keywords: calcium binding; calcium; cntnc; computational exploration ... See more keywords

Skeletally Substituted Aluminium and Gallium Carbenoids: A Computational Exploration

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2 Published in 2023 at "Dalton Transactions"

DOI: 10.1039/d3dt00631j

Abstract: Comprehensive computational investigations were carried out to understand the electronic and ligand properties of skeletally substituted β-diketiminate stabilized Al(I) and Ga(I) carbenoids as well as to probe their potential in... read more here.

Keywords: skeletally substituted; carbenoids computational; gallium carbenoids; computational exploration ... See more keywords

Computational Exploration of Bio-Degradation Patterns of Various Plastic Types

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2 Published in 2023 at "Polymers"

DOI: 10.3390/polym15061540

Abstract: Plastic materials are recalcitrant in the open environment, surviving for longer without complete remediation. The current disposal methods of used plastic material are inefficient; consequently, plastic wastes are infiltrating the natural resources of the biosphere.… read more here.

Keywords: plastic; various plastic; computational exploration; biodegradation ... See more keywords

Computational Exploration of Functionalized Rhombellanes: Building Blocks and Double-Shell Structures

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0 Published in 2020 at "Symmetry"

DOI: 10.3390/sym12030343

Abstract: Double-shell covalent assemblies with the framework of the cube–rhombellane were recently proposed as potential drug delivery systems. Their potential to encapsulate guest molecules combined with appropriate surface modifications show great promise to meet the prerequisites… read more here.

Keywords: computational exploration; building blocks; functionalized rhombellanes; geometry ... See more keywords