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Quantum Chemical Analysis of the Relationships between Electronic Structure and Antiviral Activity against HIV-1 of some Pyrazine-1,3-thiazine Hybrid Analogues | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Abstract

Quantum Chemical Analysis of the Relationships between Electronic Structure and Antiviral Activity against HIV-1 of some Pyrazine-1,3-thiazine Hybrid Analogues

Author(s): Juan S. Gómez-Jeria, Pablo Castro-Latorre and Gaston A. Kpotin

We present the results of an analysis of the relationships between the electronic structure and the HIV-1 inhibition by a group of pyrazine-1,3-thiazine hybrid analogues. The electronic structure of all molecules was calculated within the Density Functional Theory at the B3LYP/6-31g(d,p) level with full geometry optimization. Linear multiple regression analysis techniques were employed to find the best relationship between inhibitory capacity and local atomic reactivity indices belonging to a common skeleton. We found statistically significant results. The corresponding partial inhibition pharmacophore suggest several atomic places to be employed for substitutions. The inhibition process seems to be mainly orbital-controlled.


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