Keys to Correlate Biological Activity with Molecular Structure of Chemical Compounds

1971 ◽  
Vol 20 (4) ◽  
pp. 3 ◽  
Author(s):  
P. J. Brown
Keyword(s):  
Molecular Structure ◽  
Biological Activity ◽  
Chemical Compounds

scholarly journals Interaction mechanism of aloe-emodin with trypsin: molecular structure–affinity relationship and effect on biological activities

RSC Advances ◽  
2020 ◽  
Vol 10 (35) ◽  
pp. 20862-20871
Author(s):  
Guoyan Ren ◽  
He Sun ◽  
Gen Li ◽  
Jinling Fan ◽  
Lin Du ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Biological Activity ◽  
Biological Activities ◽  
Interaction Mechanism ◽  
Mechanism Of Interaction ◽  
Development And Utilization ◽  
Aloe Emodin

The mechanism of interaction between AE and trypsin was studied firstly. The biological activity of both decreased after the interaction. These results provide a basis for the development and utilization of AE.

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.

scholarly journals Statistical Modeling of Antiemetic Activity of Chemical Compounds

2021 ◽  
Vol 18 ◽  
pp. 84-95
Author(s):  
Vladimir K. Mukhomorov
Keyword(s):  
Molecular Structure ◽  
Statistical Modeling ◽  
Chemical Compounds ◽  
Critical Conditions ◽  
Information Function ◽  
Antiemetic Activity ◽  
Geometric Size ◽  
Substituted Benzamides

A model has been built linking the molecular structure of drugs with their antiemetic activity. It is shown that the bioactivity of drugs depends on the pseudopotential of the molecule, the information function of the molecule, and the geometric size of the substituents. The critical conditions for the emergence of effective antiemetic activity of molecules have been established. The optimal sizes of the substituents were determined, which correspond to the maximum bioactivity of the drugs. The mechanism of the threshold action of substituted benzamides was revealed.

scholarly journals The Retinal Specific CD147 Ig0 Domain: From Molecular Structure to Biological Activity

2011 ◽  
Vol 411 (1) ◽  
pp. 68-82 ◽  
Author(s):  
Jasmina S. Redzic ◽  
Geoffrey S. Armstrong ◽  
Nancy G. Isern ◽  
David N.M. Jones ◽  
Jeffrey S. Kieft ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Biological Activity
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