Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/86489
Type: Artigo de periódico
Title: Effects Of The Protonation State In The Interaction Of An Hiv-1 Reverse Transcriptase (rt) Amino Acid, Lys101, And A Non Nucleoside Rt Inhibitor, Gw420867x
Author: Galembeck S.E.
Bickelhaupt F.M.
Fonseca Guerra C.
Galembeck E.
Abstract: Interactions between an inhibitor and amino acids from a binding pocket could help not only to understand the nature of these interactions, but also to support the design of new inhibitors. In this paper, we explore the key interaction between a second generation non-nucleoside reverse transcriptase inhibitor (NNRTI), GW420867X, and HIV-1 RT amino acid Lys101 (K101), by quantum mechanical methods. The neutral, protonated, and zwitterionic complexes of GW420867X-K101 were studied. The interaction energies were determined by SCS-MP2/def2-cc-pVQZ, and the electron density was analyzed by natural bond orbital (NBO), atoms in molecules (AIM) and reduced gradient analysis. A large increase in the interaction was observed with the tautomerization of neutral or neutral protonated species. The monomers interact by two medium-strength hydrogen bonds, one partially covalent and another noncovalent. There are some van der Waals intramolecular interactions that are topologically unstable. The nature of the intermolecular interactions was also analyzed using quantitative molecular orbital (MO) theory in combination with an energy decomposition analysis (EDA) based on dispersion-corrected density functional theory (DFT) at BLYP-D/TZ2P. © 2014 Springer-Verlag.
Editor: Springer Verlag
Rights: fechado
Identifier DOI: 10.1007/s00894-014-2332-3
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-84902938123&partnerID=40&md5=3a2a22e4f557bc3701fa3a9d1c73831c
Date Issue: 2014
Appears in Collections:Unicamp - Artigos e Outros Documentos

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