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Cost‐Effectiveness and Cost‐Utility Analysis of Spinal Cord Stimulation in Patients With Failed Back Surgery Syndrome: Results From the PRECISE Study
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Furio Zucco MD Roberta Ciampichini MSc Angelo Lavano MD Amedeo Costantini MD Marisa De Rose MD Paolo Poli MD Gianpaolo Fortini MD Laura Demartini MD Enrico De Simone MD Valentino Menardo MD Piero Cisotto MD Mario Meglio MD Luciana Scalone PhD Lorenzo G. Mantovani DSc 《Neuromodulation》2015,18(4):266-276
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N. S. Hari Narayana Moorthy Sergio F. Sousa Maria J. Ramos Pedro A. Fernandes 《Medicinal chemistry research》2016,25(7):1340-1357
Farnesyltransferase (FTase) is one of the prenyltransferase family enzymes that catalyse the transfer of 15-membered isoprenoid (farnesyl) moiety to the cysteine of CAAX motif-containing proteins including Rho and Ras family of G proteins. Inhibitors of FTase act as drugs for cancer, malaria, progeria and other diseases. In the present investigation, we have developed two structure-based pharmacophore models from protein–ligand complex (3E33 and 3E37) obtained from the protein data bank. Molecular dynamics (MD) simulations were performed on the complexes, and different conformers of the same complex were generated. These conformers were undergone protein–ligand interaction fingerprint (PLIF) analysis, and the fingerprint bits have been used for structure-based pharmacophore model development. The PLIF results showed that Lys164, Tyr166, TrpB106 and TyrB361 are the major interacting residues in both the complexes. The RMSD and RMSF analyses on the MD-simulated systems showed that the absence of FPP in the complex 3E37 has significant effect in the conformational changes of the ligands. During this conformational change, some interactions between the protein and the ligands are lost, but regained after some simulations (after 2 ns). The structure-based pharmacophore models showed that the hydrophobic and acceptor contours are predominantly present in the models. The pharmacophore models were validated using reference compounds, which significantly identified as HITs with smaller RMSD values. The developed structure-based pharmacophore models are significant, and the methodology used in this study is novel from the existing methods (the original X-ray crystallographic coordination of the ligands is used for the model building). In our study, along with the original coordination of the ligand, different conformers of the same complex (protein–ligand) are used. It concluded that the developed methodology is significant for the virtual screening of novel molecules on different targets. 相似文献
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John Lennon Silva Cunha Amanda Almeida Leite Thamiris de Castro Abrantes Lorena Passoni Vervloet Thayn Melo de Lima Morais Gerson de Oliveira Paiva Neto Tatiana Nayara Librio Kimura Snia Maria Soares Ferreira Ricardo Luiz Cavalcanti de Albuquerque‐Júnior Aline Corrêa Abraho Mario Jos Romaach Bruno Augusto Benevenuto de Andrade Oslei Paes de Almeida Ciro Dantas Soares 《Journal of cutaneous pathology》2021,48(1):24-33