Molecular Fields to Assess Recognition Forces and Property Spaces☆

Vistoli, Giulio; Pedretti, Alessandro

doi:10.1016/b978-0-12-409547-2.12659-9

Cited by 3 publications

(2 citation statements)

References 274 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The evaluation of the relevant physicochemical properties to explain the observed differences in biological activity along the series exposed a key variation in the dipole moment, which has been early discussed as a useful parameter in drug-receptor interaction in the quantitative structure-activity relationship (QSAR) framework [ 57 ]. The permanent molecular dipole moment (µ) is a key factor in long-range electrostatic forces, which are relevant for structure stabilization and drug-site interactions in biomolecules [ 58 ]. In this sense, the calculated molecular dipole moment at the DFT level shows values ranging from 2.22 to 22.97 Debye (D), and these values represent the charge distribution over the whole structure as observed from the molecular electrostatic potential energy surface (MEP) ( Figure 4 ).…”

Section: Discussionmentioning

confidence: 99%

Development of Antibacterial and Antifungal Triazole Chromium(III) and Cobalt(II) Complexes: Synthesis and Biological Activity Evaluations

et al. 2018

View full text Add to dashboard Cite

In this work, six complexes (2–7) of Cr(III) and Co(II) transition metals with triazole ligands were synthesized and characterized. In addition, a new ligand, 3,5-bis(1,2,4-triazol-1-ylmethyl)toluene (1), was synthesized and full characterized. The complexes were obtained as air-stable solids and characterized by melting point, electrical conductivity, thermogravimetric analysis, and Raman, infrared and ultraviolet/visible spectroscopy. The analyses and spectral data showed that complexes 3–7 had 1:1 (M:L) stoichiometries and octahedral geometries, while 2 had a 1:2 (M:L) ratio, which was supported by DFT calculations. The complexes and their respective ligands were evaluated against bacterial and fungal strains with clinical relevance. All the complexes showed higher antibacterial and antifungal activities than the free ligands. The complexes were more active against fungi than against bacteria. The activities of the chromium complexes against Candida tropicalis are of great interest, as they showed minimum inhibitory concentration 50 (MIC50) values between 7.8 and 15.6 μg mL−1. Complexes 5 and 6 showed little effect on Vero cells, indicating that they are not cytotoxic. These results can provide an important platform for the design of new compounds with antibacterial and antifungal activities.

show abstract

Section: Discussionmentioning

confidence: 99%

Development of Antibacterial and Antifungal Triazole Chromium(III) and Cobalt(II) Complexes: Synthesis and Biological Activity Evaluations

et al. 2018

View full text Add to dashboard Cite

show abstract

“…e hydrophilic interaction and the hydrogen bond formation are reflected by the polar surface (PSA) [37], computed by eliminating the area of nonpolar hydrogen, carbon, and halogen atoms from the molecular surface. Determined by the method of Ertl et al [38], it is referred to as topological PSA (TPSA) [39]. According to the available literature, Turner and Agatonovic-Kustrin [40] showed that most drugs have a molar weight lower than 500 and PSA less than 120 Å.…”

Section: Methodsmentioning

confidence: 99%

Computer-Aided Classification of New Psychoactive Substances

Bărbulescu

Barbeș

Dumitriu³

2021

Journal of Chemistry

View full text Add to dashboard Cite

The appearance on the free market of synthetic cannabinoids raised the researchers’ interest in establishing their molecular similarity by QSAR analysis. A rigorous criterion for classifying drugs is their chemical structure. Therefore, this article presents the structural similarity of two groups of drugs: benzoylindoles and phenylacetylindoles. Statistical analysis and clustering of the molecules are performed based on their numerical characteristics extracted using Cheminformatics methods. Their similarities/dissimilarities are emphasized using the dendrograms and heat map. The highest discrepancies are found in the phenylacetylindoles group.

show abstract