Computational-Based Studies Applied in Property/Activity Relationships

Computational-Based Studies Applied in Property/Activity Relationships

Activity Relationships of Thiophene and Pyrrole Derivatives

Scholar's Press ( 2023-05-16 )

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This work involves a basic and applied research on the two cores of the thiophene and pyrrole, the aim is to predict the chemical reactivity and biological activity and to establish a pharmacophore model for new bioactive molecules.The Computational Chemistry methods used in our work are: quantum methods, empirical methods. These methods were used to determine the structural parameters, electronics and energy associated with molecules studied. This study shows similar results between these various methods of calculation. The nature of such substituent (donor, acceptor) affects the electronic and energy parameters of thiophenes and pyrroles. A study of the structure-properties/activity has been carried out for a two series of bioactive derivatives of thiophene and pyrrole. The nature of the groups on heterocyclic ring of the studied molecules affects on their physico-chemical properties and by consequence on their pharmacological properties.

Book Details:

ISBN-13:

978-620-5-52325-4

ISBN-10:

6205523256

EAN:

9786205523254

Book language:

English

By (author) :

Salah Belaidi
lazhar Bouchlaleg
Houmam Belaidi

Number of pages:

124

Published on:

2023-05-16

Category:

Theoretical chemistry