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portada Computational-Based Studies Applied in Property/Activity Relationships
Type
Physical Book
Author
Publisher
Language
English
Pages
124
Format
Paperback
Dimensions
22.9x15.2x0.7 cm
Weight
0.19 kg.
ISBN13
9786205523254
Categories

Computational-Based Studies Applied in Property/Activity Relationships

Salah Belaidi (Author) · Lazhar Bouchlaleg (Author) · Houmam Belaidi (Author) · Scholars' Press · Paperback

Computational-Based Studies Applied in Property/Activity Relationships - Belaidi, Salah ; Bouchlaleg, Lazhar ; Belaidi, Houmam

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Synopsis "Computational-Based Studies Applied in Property/Activity Relationships"

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.

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