DFT Chemical Reactivity Driven by Biological Activity: Applications for the Toxicological Fate of Chlorinated PAHs

Topological index is a numerical representation of a chemical structure. Based on these indices, physicochemical properties, thermodynamic behavior, chemical reactivity, and biological activity of chemical compounds are calculated. Acetaminophen is an essential drug to prevent/treat various types of viral fever, including malaria, flu, dengue, SARS, and even COVID-19. This paper computes the sum and multiplicative version of various topological indices such as General Zagreb, General Randić, General OGA, AG, ISI, SDD, Forgotten indices M-polynomials of Acetaminophen. To the best of our knowledge, for the Acetaminophen drugs, these indices have not been computed previously.

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Acyl Glucuronides: Biological Activity, Chemical Reactivity, and Chemical Synthesis

ChemInform ◽

10.1002/chin.200714257 ◽

2007 ◽

Vol 38 (14) ◽

Author(s):

Andrew V. Stachulski ◽

John R. Harding ◽

John C. Lindon ◽

James L. Maggs ◽

B. Kevin Park ◽

...

Keyword(s):

Biological Activity ◽

Chemical Synthesis ◽

Chemical Reactivity ◽

Acyl Glucuronides

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One-Electron Reduction Potentials: Calibration of Theoretical Protocols for Morita–Baylis–Hillman Nitroaromatic Compounds in Aprotic Media

Molecules ◽

10.3390/molecules23092129 ◽

2018 ◽

Vol 23 (9) ◽

pp. 2129 ◽

Cited By ~ 1

Author(s):

Amauri Francisco da Silva ◽

Antonio João da Silva Filho ◽

Mário Vasconcellos ◽

Otávio Luís de Santana

Keyword(s):

Cyclic Voltammetry ◽

Biological Activity ◽

Chemical Structure ◽

Reduction Potential ◽

Chemical Reactivity ◽

Nitroaromatic Compounds ◽

Reduction Potentials ◽

Electron Reduction ◽

The One ◽

Antileishmanial Activities

Nitroaromatic compounds—adducts of Morita–Baylis–Hillman (MBHA) reaction—have been applied in the treatment of malaria, leishmaniasis, and Chagas disease. The biological activity of these compounds is directly related to chemical reactivity in the environment, chemical structure of the compound, and reduction of the nitro group. Because of the last aspect, electrochemical methods are used to simulate the pharmacological activity of nitroaromatic compounds. In particular, previous studies have shown a correlation between the one-electron reduction potentials in aprotic medium (estimated by cyclic voltammetry) and antileishmanial activities (measured by the IC50) for a series of twelve MBHA. In the present work, two different computational protocols were calibrated to simulate the reduction potentials for this series of molecules with the aim of supporting the molecular modeling of new pharmacological compounds from the prediction of their reduction potentials. The results showed that it was possible to predict the experimental reduction potential for the calibration set with mean absolute errors of less than 25 mV (about 0.6 kcal·mol−1).

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Carcinogenicity of Epoxides, Lactones, and Peroxy Compounds. III. Biological Activity and Chemical Reactivity

Journal of Medicinal Chemistry ◽

10.1021/jm00319a020 ◽

1966 ◽

Vol 9 (1) ◽

pp. 77-79 ◽

Cited By ~ 29

Author(s):

B. L. Van Duuren ◽

B. M. Goldschmidt

Keyword(s):

Biological Activity ◽

Chemical Reactivity ◽

Peroxy Compounds

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Application of theoretical calculations to interpretation of the chemical reactivity and biological activity of the syn and anti diolepoxides of benzo[a]pyrene

Bioorganic Chemistry ◽

10.1016/0045-2068(78)90039-1 ◽

1978 ◽

Vol 7 (4) ◽

pp. 497-506 ◽

Cited By ~ 11

Author(s):

Chin Y. Yeh ◽

Peter P. Fu ◽

Frederick A. Beland ◽

Ronald G. Harvey

Keyword(s):

Biological Activity ◽

Theoretical Calculations ◽

Chemical Reactivity

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Recent advances of thiazole hybrids in biological applications

Future Medicinal Chemistry ◽

10.4155/fmc-2018-0196 ◽

2019 ◽

Vol 11 (15) ◽

pp. 1979-1998 ◽

Cited By ~ 9

Author(s):

Mehmet Gümüş ◽

Mehmet Yakan ◽

İrfan Koca

Keyword(s):

Biological Activity ◽

Heterocyclic Compounds ◽

Chemical Reactivity ◽

Biological Properties ◽

The Other ◽

Hybrid Structures ◽

Thiazole Ring ◽

Biological Applications ◽

Recent Advances ◽

Recent Developments

Thiazoles have attracted much synthetic interest due to their wide variety of biological properties and are important members of heterocyclic compounds. In recent years, studies on the synthesis of thiazole compounds have been increasing because of the properties of this core. In particular, the hybrid structures in which the thiazole ring and the other nuclei are linked have gained popularity. Hybrid structures are formed by the combination of different groups of chemical reactivity and biological activity characteristics. In this review, we highlight recent developments related to hybrid structures containing a thiazole core, recently developed as anticancer, antibacterial, anti-inflammatory, analgesic, anti-tubercular, antialzheimer and antidiabetic compounds.

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