Highly Antimalaria-Active Artemisinin Derivatives: Biological Activity Does Not Correlate with Chemical Reactivity

2004 ◽  
Vol 116 (11) ◽  
pp. 1405-1409 ◽  
Author(s):  
Richard K. Haynes ◽  
Wing-Yan Ho ◽  
Ho-Wai Chan ◽  
Burkhard Fugmann ◽  
Jörg Stetter ◽  
...  
Keyword(s):  
Biological Activity ◽  
Chemical Reactivity ◽  
Artemisinin Derivatives

Highly Antimalaria-Active Artemisinin Derivatives: Biological Activity Does Not Correlate with Chemical Reactivity

2004 ◽  
Vol 43 (11) ◽  
pp. 1381-1385 ◽  
Author(s):  
Richard K. Haynes ◽  
Wing-Yan Ho ◽  
Ho-Wai Chan ◽  
Burkhard Fugmann ◽  
Jörg Stetter ◽  
...  
Keyword(s):  
Biological Activity ◽  
Chemical Reactivity ◽  
Artemisinin Derivatives

Chemical Reactivity and Biological Activity of Diketene

2008 ◽  
Vol 21 (10) ◽  
pp. 1964-1969 ◽  
Author(s):  
Rafael Gómez-Bombarelli ◽  
Marina González-Pérez ◽  
M. Teresa Pérez-Prior ◽  
José A. Manso ◽  
Emilio Calle ◽  
...  
Keyword(s):  
Biological Activity ◽  
Chemical Reactivity

scholarly journals A Computational Approach on Acetaminophen Drug using Degree-Based Topological Indices and M-Polynomials

2021 ◽  
Vol 12 (6) ◽  
pp. 7249-7266
Keyword(s):  
Biological Activity ◽  
Physicochemical Properties ◽  
Chemical Structure ◽  
Topological Index ◽  
Chemical Reactivity ◽  
Chemical Compounds ◽  
Computational Approach ◽  
Topological Indices ◽  
Numerical Representation ◽  
Essential Drug

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.

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

ChemInform ◽  
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

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

Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2129 ◽  
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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