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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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Talita da Silva Mendes de Farias Ariclécio Cunha de Oliveira Sandra Andreotti Fernanda Gaspar do Amaral Patrícia Chimin André Ricardo Alves de Proença Francisco Leonardo Torres Leal Rogério Antonio Laurato Sertié Amanda Baron Campana Andressa Bolsoni Lopes Arnaldo Henrique de Souza José Cipolla‐Neto Fabio Bessa Lima 《Journal of pineal research》2015,58(3):251-261
Melatonin, the main hormone produced by the pineal gland, is secreted in a circadian manner (24‐hr period), and its oscillation influences several circadian biological rhythms, such as the regulation of clock genes expression (chronobiotic effect) and the modulation of several endocrine functions in peripheral tissues. Assuming that the circadian synchronization of clock genes can play a role in the regulation of energy metabolism and it is influenced by melatonin, our study was designed to assess possible alterations as a consequence of melatonin absence on the circadian expression of clock genes in the epididymal adipose tissue of male Wistar rats and the possible metabolic repercussions to this tissue. Our data show that pinealectomy indeed has impacts on molecular events: it abolishes the daily pattern of the expression of Clock, Per2, and Cry1 clock genes and Pparγ expression, significantly increases the amplitude of daily expression of Rev‐erbα, and affects the pattern of and impairs adipokine production, leading to a decrease in leptin levels. However, regarding some metabolic aspects of adipocyte functions, such as its ability to synthesize triacylglycerols from glucose along 24 hr, was not compromised by pinealectomy, although the daily profile of the lipogenic enzymes expression (ATP‐citrate lyase, malic enzyme, fatty acid synthase, and glucose‐6‐phosphate dehydrogenase) was abolished in pinealectomized animals. 相似文献
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A. Prado Rodríguez R. Mato Búa L. Mera Mujico J. Arca Suárez M. López Sánchez L. Sampayo Rodríguez P. Rama-Maceiras 《Revista espa?ola de anestesiología y reanimación》2021,68(6):361-366
Serum lactate is a non-specific marker of tissue hypoperfusion. Elevated serum lactate is used in the differential diagnosis of acute intestinal ischemia. Although this practice is controversial, in the absence of other validated markers lactate is still used because of its high sensitivity.We present the cases of two patients who developed acute mesenteric ischemia as a post-surgical complication. The patients reported moderate abdominal pain —a non-specific symptom in the postoperative context— and tests showed progressively increasing serum lactate levels, which facilitated suspicion and subsequent diagnostic confirmation through an imaging test.These cases highlight the physiopathological importance of lactate elevation in the perioperative context and of performing a differential diagnosis of its possible causes, including mesenteric ischemia. Although the outcome was negative in the first case, early suspicion allowed us to make an effective diagnosis and administer appropriate treatment in the second patient. 相似文献
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Amanda Leal Rocha Alessandra Figueiredo De Souza Laiz Fernandes Mendes Nunes Nayara Dias de Souza Cunha Clia Regina Moreira Lanza Denise Vieira Travassos Tarcília Aparecida da Silva 《Pediatric dermatology》2019,36(1):e27-e30
Drug‐induced reactions are complications associated with high mortality and significant morbidity. Stevens–Johnson Syndrome (SJS) and toxic epidermal necrolysis (TEN) are examples of these conditions, which are characterized by skin and mucous lesions. Here, we report a case of a 9‐year‐old girl who presented with blisters associated with an extensive vesicular rash and multiple ulcerations on the lips and oral cavity. A drug‐induced hypersensitivity reaction to antibiotics was suspected, and a diagnosis of TEN was made. The patient was managed with withdrawal of the suspected causative agent, and the oral lesions were treated with low‐level laser therapy (LLLT) and oral hygiene. This case highlights that TEN requires interdisciplinary intervention with dental assistance and follow‐up to improve symptoms, nutrition, systemic condition, and quality of life. 相似文献