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1.
Vet Med (Auckl) ; 14: 125-131, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-37525756

RESUMO

Purpose: To compare rectal and aural temperatures in canines presenting to a small animal emergency room. Patients and Methods: We performed a prospective cohort study conducted between June 2022 and October 2022. One hundred and fifty-two dogs were evaluated that were presented to a private practice emergency room. Temperatures were obtained on presentation using both an aural Braun ExacTemp and a rectal Vet-Temp Rapid Digital Thermometer. The order of temperature measurement was randomized and recorded. Dogs were classified into three groups based on recorded temperature; normothermic (n = 105), hypothermic (n = 24), and hyperthermic (n = 23). Additional recorded parameters included: patient signalment, heart rate, respiratory rate, presence or absence of aural debris, coat length (classified as short, medium or long), body weight, body condition score, pain score, as well as venous lactate and non-invasive blood pressure, if performed. Results: The overall aural temperatures were significantly lower than rectal temperatures. The average rectal and aural temperatures were 38.7°C (range 36.6-40.7°C) and 38.3°C (range 35.7°C-40.4°C), respectively. Among all canines, there was a moderate, statistically significant relationship between rectal and aural temperatures (r = 0.636; p < 0.001) and this relationship remained significant with a weaker relationship for normothermic dogs (r = 0.411; p < 0.001). For hyperthermic and hypothermic dogs, there was not a statistically significant relationship between rectal and aural temperatures. Hyperthermic dogs had a significantly higher respiratory rate than other groups and hypothermic dogs were more likely to have a short haircoat. Lastly, ambient temperature, but not humidity, influenced patient temperature. Conclusion: Our study found aural temperatures were consistently lower than rectal temperatures in dogs with both normal and abnormal rectal temperatures. Aural thermometry may not be an acceptable method of temperature measurement in the emergency patient cohort.

2.
Artigo em Inglês | MEDLINE | ID: mdl-37585353

RESUMO

OBJECTIVE: To compare the incidence of microorganism colonization of peripheral venous catheters (PVCs) placed in the Emergency Department (ED) to those placed in a routine preoperative setting. The relationship between catheter tip colonization and patient urgency (as assessed by triage priority) was also evaluated. DESIGN: Prospective, observational study from January 2021 to October 2021. SETTING: Emergency room and clinical areas of a large, urban, tertiary referral center. ANIMALS: Three hundred dogs and 94 cats with a PVC in place for a minimum of 24 hours were enrolled in the study. INTERVENTIONS: None. MEASUREMENTS AND MAIN RESULTS: Two hundred and eighty-eight PVCs were placed in the ED and 106 were placed preoperatively. The overall colonization rate was 10.4% (41/394). Sixteen bacterial and 1 fungal genera were cultured. Eight of these bacterial genera (25/51 [49%] bacterial isolates) were resistant to at least 1 antimicrobial class. Twenty-nine of 288 (10.1%) catheters positive for colonization were placed in the ED, whereas 12 of 106 (11.3%) were placed preoperatively. There was no association between microorganism growth on catheters and clinical area of catheter placement. There was also no association between ED patient urgency and positive catheter tip culture. No significant risk factors were identified predisposing to colonization of PVCs. CONCLUSIONS: The overall incidence of microorganism colonization of PVCs in this study population was equivalent to, or lower than, previously reported in veterinary literature. There was no statistical difference between the catheters placed in the ED and those placed for routine surgical procedures. Patient urgency did not affect the incidence of positivity of peripheral catheter tip cultures.


Assuntos
Cateterismo Venoso Central , Cateterismo Periférico , Animais , Cães , Bactérias , Cateterismo Venoso Central/efeitos adversos , Cateterismo Venoso Central/veterinária , Cateterismo Periférico/efeitos adversos , Cateterismo Periférico/veterinária , Cateteres de Demora/efeitos adversos , Estudos Prospectivos , Fatores de Risco , Gatos
3.
J Vet Emerg Crit Care (San Antonio) ; 33(2): 192-200, 2023 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-36799878

RESUMO

OBJECTIVE: To describe the clinical use of canine-specific albumin (CSA) in critically ill dogs, report adverse events, and evaluate measurable clinical effects of CSA administration. DESIGN: Retrospective case series from 2019 to 2020. SETTING: Large, urban, private-practice referral and emergency center. ANIMALS: Consecutive sample of 125 client-owned dogs administered CSA transfusions. INTERVENTIONS: None. MEASUREMENTS AND MAIN RESULTS: The conditions most commonly associated with the use of CSA were surgical (32/125) and nonsurgical (20/125) gastrointestinal disease. Both serum albumin and total plasma protein concentrations were significantly increased posttransfusion (P < 0.001), and 16% albumin transfusions produced the greatest magnitude increase in serum albumin (P = 0.0015). Concurrent crystalloid administration did not affect change in albumin. While there was no significant improvement in blood pressure seen in those patients that received albumin, a significant improvement in shock index was identified (P = 0.02). Adverse events were uncommon; however, 8 critically ill dogs died during CSA administration. CONCLUSIONS: CSA appears to be a relatively safe alternative to synthetic colloids and complementary to crystalloids in critically ill patients. More concentrated solutions may be more effective in raising serum albumin concentration. Further investigation into the indications for and efficacy of CSA will continue to improve our knowledge of this blood product.


Assuntos
Estado Terminal , Albumina Sérica , Cães , Animais , Estudos Retrospectivos , Albumina Sérica/uso terapêutico , Albumina Sérica/metabolismo , Soluções Cristaloides/uso terapêutico , Coloides/uso terapêutico , Hidratação/veterinária
4.
J Vet Emerg Crit Care (San Antonio) ; 32(3): 334-340, 2022 May.
Artigo em Inglês | MEDLINE | ID: mdl-35199929

RESUMO

OBJECTIVE: To compare the diagnostic utility of traditional diagnostic tests (ie, radiographs and focused assessment using sonography for trauma [FAST] scans) to whole-body computed tomography (WBCT) for characterizing injuries in polytrauma patients. A secondary objective was to compare costs of traditional diagnostic tests to WBCT. DESIGN: Prospective, observational study. SETTING: Private, level 1 veterinary trauma center. ANIMALS: Convenience sample of 21 client-owned cats and dogs presenting with polytrauma. INTERVENTIONS: Abdominal and thoracic FAST were performed by the primary clinician, if indicated. Radiographs were performed on areas concerning for trauma at the primary clinician's discretion. A WBCT was performed on each patient within 24 h of presentation and was blindly interpreted by a board-certified radiologist. Patients were only placed under anesthesia if further procedures were planned. IV contrast administration was employed at the discretion of the primary clinician and radiologist. MEASUREMENTS AND MAIN RESULTS: Twenty-one patients (14 dogs and 7 cats) were enrolled. Sources of trauma included blunt force (80%), penetrating wounds (10%), and unknown sources (10%). Twelve injuries were missed on traditional diagnostics tests. Injuries missed on traditional diagnostic workup included pneumothorax, pneumomediastinum, pulmonary contusions, pleural effusion, traumatic bulla, peritoneal effusion, and an appendicular skeleton fracture. A distal metacarpal fracture was missed on WBCT. Traditional diagnostic tests misdiagnosed a diaphragmatic hernia and a ruptured urinary bladder, whereas WBCT was able to rule out these injuries. There were no adverse outcomes associated with missed injuries. The median cost of traditional diagnostic tests was significantly less than the cost of WBCT (P < 0.001). CONCLUSIONS: Although cost is higher, WBCT is a single test that can provide more comprehensive information and may help decrease the risk of missed injuries compared to traditional diagnostic tests. WBCT may be considered as a first-line diagnostic in severely traumatized patients.


Assuntos
Traumatismos Abdominais , Doenças do Gato , Doenças do Cão , Traumatismo Múltiplo , Traumatismos Torácicos , Ferimentos não Penetrantes , Traumatismos Abdominais/diagnóstico por imagem , Traumatismos Abdominais/veterinária , Animais , Gatos , Cães , Traumatismo Múltiplo/diagnóstico por imagem , Traumatismo Múltiplo/veterinária , Estudos Prospectivos , Estudos Retrospectivos , Traumatismos Torácicos/diagnóstico por imagem , Traumatismos Torácicos/veterinária , Tomografia Computadorizada por Raios X/veterinária , Ferimentos não Penetrantes/veterinária
5.
Vet Radiol Ultrasound ; 63(3): 292-297, 2022 May.
Artigo em Inglês | MEDLINE | ID: mdl-35048445

RESUMO

Application of artificial intelligence (AI) to improve clinical diagnosis is a burgeoning field in human and veterinary medicine. The objective of this prospective, diagnostic accuracy study was to determine the accuracy, sensitivity, and specificity of an AI-based software for diagnosing canine cardiogenic pulmonary edema from thoracic radiographs, using an American College of Veterinary Radiology-certified veterinary radiologist's interpretation as the reference standard. Five hundred consecutive canine thoracic radiographs made after-hours by a veterinary Emergency Department were retrieved. A total of 481 of 500 cases were technically analyzable. Based on the radiologist's assessment, 46 (10.4%) of these 481 dogs were diagnosed with cardiogenic pulmonary edema (CPE+). Of these cases, the AI software designated 42 of 46 as CPE+ and four of 46 as cardiogenic pulmonary edema negative (CPE-). Accuracy, sensitivity, and specificity of the AI-based software compared to radiologist diagnosis were 92.3%, 91.3%, and 92.4%, respectively (positive predictive value, 56%; negative predictive value, 99%). Findings supported using AI software screening for thoracic radiographs of dogs with suspected cardiogenic pulmonary edema to assist with short-term decision-making when a radiologist is unavailable.


Assuntos
Doenças do Cão , Edema Pulmonar , Animais , Inteligência Artificial , Doenças do Cão/diagnóstico por imagem , Cães , Humanos , Estudos Prospectivos , Edema Pulmonar/diagnóstico por imagem , Edema Pulmonar/veterinária , Radiologistas , Software
6.
J Vet Emerg Crit Care (San Antonio) ; 32(2): 168-172, 2022 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-34967099

RESUMO

OBJECTIVE: To determine whether red cell distribution width (RDW) can predict illness severity and mortality risk in a heterogenous population of dogs admitted to the ICU. DESIGN: Prospective observational study. SETTING: Large, urban, private teaching hospital. ANIMALS: One hundred eleven dogs consecutively admitted to the ICU between September 2017 and December 2018. INTERVENTIONS: None. MEASUREMENTS AND MAIN RESULTS: Abbreviated Acute Patient Physiologic and Laboratory Evaluation (APPLEfast ) score and RDW were measured within 6 h of ICU admission. This study did not demonstrate a significant difference in illness severity across patients stratified by RDW. There was no difference in RDW between survivors and nonsurvivors at hospital discharge or at 30 days. CONCLUSIONS: In this study population, RDW did not correspond with illness severity as measured by APPLEfast . Moreover, RDW did not predict in-hospital or 30-day mortality.


Assuntos
Estado Terminal , Doenças do Cão , Índices de Eritrócitos , Animais , Estado Terminal/mortalidade , Estado Terminal/terapia , Doenças do Cão/mortalidade , Doenças do Cão/fisiopatologia , Cães , Índices de Eritrócitos/fisiologia , Índices de Eritrócitos/veterinária , Hospitalização , Unidades de Terapia Intensiva , Gravidade do Paciente , Prognóstico
7.
J Vet Emerg Crit Care (San Antonio) ; 32(1): 75-82, 2022 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-34432934

RESUMO

OBJECTIVE: To investigate the association between admission point-of-care parameters and survival to discharge in dogs and cats with traumatic brain injury (TBI). DESIGN: Retrospective study 2007-2010. SETTING: A rural university teaching hospital and an urban private practice teaching hospital. ANIMALS: One hundred thirty-one dogs and 81 cats admitted to the emergency service with evidence of head injury based on history from the owner or physical exam. MEASUREMENTS AND MAIN RESULTS: In dogs, nonsurvivors had significantly higher glucose concentrations at admission than survivors (median = 8.49 mmol/L [153 mg/dl] vs 6.83 mmol/L [123 mg/dl], p = 0.039). In cats, there was no significant difference in admission glucose between survivors and nonsurvivors (median = 10.21 mmol/L [184 mg/dl] vs 10.93 mmol/L [197 mg/dl], p = 0.17). Modified Glasgow Coma Scale (MGCS) score was available for 105 of the 131 dogs (80%) and was significantly higher in survivors than in nonsurvivors (median = 16 vs 11, p < 0.0001). MGCS was available for 45 of the 81 cats (56%) and was significantly higher in survivors than in nonsurvivors (median = 17 vs 14, p = 0.0005). The relative prognostic value of the admission point-of-care testing parameters and MGCS were assessed using a stepwise linear regression model, which included admission glucose, pH, base excess, sodium, and MGCS. In dogs, only admission glucose was an independent predictor of survival (odds ratio = 1.027, 95% confidence interval, 1.0042-1.05, p = 0.019). CONCLUSIONS: These results suggest that, as in people with TBI, increased blood glucose concentrations may have prognostic significance in dogs with TBI but not in cats. In addition, MGCS score may be predictive of survival in both dogs and cats with TBI.


Assuntos
Lesões Encefálicas Traumáticas , Doenças do Gato , Doenças do Cão , Animais , Lesões Encefálicas Traumáticas/diagnóstico , Lesões Encefálicas Traumáticas/veterinária , Doenças do Gato/diagnóstico , Gatos , Doenças do Cão/diagnóstico , Cães , Escala de Coma de Glasgow/veterinária , Testes Imediatos , Prognóstico , Estudos Retrospectivos
8.
J Vet Emerg Crit Care (San Antonio) ; 31(5): 608-618, 2021 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-34297884

RESUMO

OBJECTIVE: To assess the benefit of a fast-track service in the emergency department of a large, high-volume veterinary hospital. DESIGN: Prospective, observational, clinical study. SETTING: Emergency department of an urban, tertiary referral veterinary hospital. ANIMALS: All animals presented to the emergency department between April 1 and April 30 in 2017 and 2018 were eligible for inclusion. Only patients seen on days in 2017 corresponding to those days of 2018 during which the fast-track service was available were studied. MEASUREMENT AND MAIN RESULTS: Triage case logs were collected and reviewed for April 2017 (prefast-track) and 2018 (fast-track). The fast-track service was launched as a pilot program in April 2018 to provide expedited care to low acuity patients presented to the emergency department. The median number of daily emergency department cases did not differ between 2017 (45, range 26-64) and 2018 (47, range 38-64; P = 0.3). The median time from presentation until first discussion with a doctor for low acuity cases was lower in April 2017 (29 min, range 1-163) than in April 2018 (24 min, range 1-100; P < 0.001). This reduction in wait time was observed despite a 40% increase in low acuity case presentations in 2018. Wait times for high acuity patients did not differ between study periods. The number of cases that left without being seen was higher in April 2017 compared to April 2018 (77 and 45 cases, respectively P < 0.001). CONCLUSIONS: Implementation of a fast-track service reduced wait time for low acuity cases without adversely impacting wait times for sicker patients and led to a reduction in clients leaving without being seen. By introducing the fast-track service in a large volume veterinary hospital, limited resources can be distributed to improve speed of care, case flow, and client satisfaction in the emergency department.


Assuntos
Eficiência Organizacional , Satisfação Pessoal , Animais , Serviço Hospitalar de Emergência , Tempo de Internação , Estudos Prospectivos , Triagem
9.
J Vet Emerg Crit Care (San Antonio) ; 31(3): 351-359, 2021 May.
Artigo em Inglês | MEDLINE | ID: mdl-33709568

RESUMO

OBJECTIVE: To determine whether admission venous plasma lactate concentration, serially calculated lactate variables, or the Acute Patient Physiologic and Laboratory Evaluation (APPLEfast ) score could discriminate hospital survivors from non-survivors in dogs presenting to the emergency department with clinical signs of shock. DESIGN: Prospective case series performed over a 24-month period. SETTING: Large urban private teaching hospital. ANIMALS: Seventy-one dogs admitted to the ICU with initial peripheral venous plasma lactate concentration > 2.5 mmol/L and clinical and hemodynamic parameters consistent with shock. INTERVENTIONS: None. MEASUREMENTS AND MAIN RESULTS: Heart rate, systolic blood pressure, temperature, initial venous plasma lactate, and APPLEfast score were recorded at admission. Lactate concentrations were serially recorded at predefined time points and used to calculate lactate variables, including lactime (time lactate > 2.5 mmol/L), lactate clearance ([lactateinitial - lactatedelayed ]/ lactateinitial × 100), and LACAREA (area under the lactate concentration versus time curve). Primary outcome was survival to discharge. Overall survival rate was 61%. Admission plasma lactate did not differ between groups (P = 0.28). Lactime was shorter in survivors vs non-survivors (P = 0.03). Lactate clearance at hours (h) 1, 4, 10, and 16 was greater in survivors vs non-survivors (P < 0.05). Final plasma lactate clearance differed between groups (P < 0.05). LACAREA at time intervals 1 to 4 hours, 4 to 10 hours, 10 to 16 hours, and 16 to 24 hours was larger in non-survivors vs survivors (P < 0.05). Total LACAREA did not differ between groups (P = 0.51). Admission APPLEfast was not different between survivors and non-survivors (P = 0.16). CONCLUSIONS: While neither single APPLEfast nor admission plasma lactate concentration could discriminate between hospital survivors and non-survivors, measures of lactate clearance can prognosticate survival in dogs with shock.


Assuntos
Doenças do Cão/sangue , Ácido Láctico/sangue , Choque Séptico/veterinária , Choque/veterinária , Animais , Cães , Serviço Hospitalar de Emergência , Frequência Cardíaca , Hospitalização , Masculino , Prognóstico , Estudos Prospectivos , Choque Séptico/sangue , Taxa de Sobrevida
10.
Vet Med (Auckl) ; 11: 57-69, 2020.
Artigo em Inglês | MEDLINE | ID: mdl-32766124

RESUMO

PURPOSE: To evaluate whole blood chloride concentration and hospital-acquired AKI in hospitalized canine patients. Secondary outcome measures included the volume-adjusted chloride load, in-hospital mortality and length of ICU stay. PATIENTS AND METHODS: This is a prospective, observational study. Sixty dogs admitted to the ICU and receiving IV fluid therapy for >24 hours from February 2018 to July 2019. Corrected chloride and creatinine concentrations were obtained twice daily. Total volume of IV fluid and total chloride load were recorded. Volume-adjusted chloride load (VACL) was calculated by dividing the chloride administered by the volume of fluid administered. Hospital-acquired AKI was defined as an increase in creatinine of ≥26.5 µmol/L (0.3 mg/dL) or 150% from baseline to maximum. Survival to hospital discharge or non-survival and ICU length of stay were also recorded. RESULTS: Fifteen out of 60 patients developed hospital-acquired AKI. Maximum corrected chloride was significantly different in AKI group (median 122.3 mmol/L) vs non-AKI group (median 118.1 mmol/L; p=0.0002). Six out of 60 patients developed hyperchloremia. Hyperchloremic patients were significantly more likely to develop in-hospital AKI (p=0.03). Patients hospitalized ≥2 days had a significantly higher [Cl-]max compared to those with shorter ICU stay (121.8 ± 5.9 mmol/L vs 117.5 ± 4.3 mmol/L; p=0.002). Eight out of 60 patients were non-survivors. Maximum corrected chloride and creatinine concentrations were not significantly different between survivors and non-survivors. VACL was not significantly different between AKI or mortality groups. CONCLUSION: Maximum corrected chloride concentration was significantly higher in dogs with hospital-acquired AKI, even amongst dogs without hyperchloremia. Additionally, maximum corrected chloride concentrations were significantly higher in dogs hospitalized in the ICU longer compared to those hospitalized for fewer than two days. There was no significant difference in VACL in any of the outcome groups. Results from this study suggest alterations in chloride may be observed alongside the development of acute kidney injuries. Future studies in critically ill dogs are warranted.

11.
Artigo em Inglês | MEDLINE | ID: mdl-25039745

RESUMO

OBJECTIVE: To evaluate the influence of major cross-match on transfusion efficacy based on the change in PCV following packed red blood cell (pRBC) administration in cats. DESIGN: Retrospective study from January 2000 to December 2010. SETTING: University Teaching Hospital. ANIMALS: Two hundred nine cats received 233 type-specific pRBC transfusions as treatment for anemia. Forty-three transfusions were cross-match compatible and 190 were not screened with cross-match. INTERVENTIONS: Pretransfusion major cross-match. MEASUREMENTS AND MAIN RESULTS: Signalment, body weight, dosage of pRBC transfusion, pretransfusion PCV, posttransfusion PCV, IV fluid volumes administered between the measurement of the pretransfusion PCV and posttransfusion PCV, time delay between pretransfusion PCV measurement and transfusion administration, time between administration of transfusion and posttransfusion PCV measurement, and major cross-match testing data were extracted from the medical records of cats receiving pRBC transfusions and were evaluated for their influence on posttransfusion PCV scaled to dose of pRBC administered. The mean pretransfusion PCV was significantly lower for cross-match compatible transfusions (13.7 ± 4.2%) compared to noncross-matched transfusions (16.1 ± 4.5%; independent samples t-test, P < 0.0001). The PCV increase posttransfusion scaled by dose was significantly greater for cross-match compatible transfusions (1.02 ± 0.51%/mL/kg) than for noncross-matched transfusions (0.74 ± 0.65%/mL/kg; independent samples t-test, P = 0.0093). Of age, dose of pRBCs, cross-match status, reason for transfusion, pretransfusion PCV, and dose of IV fluids administered between the pretransfusion and posttransfusion PCV, only pRBC dose, cross-match status, and pretransfusion PCV were independent predictors of change in PCV with transfusion on multiple regression analysis (coefficient = 0.507, P < 0.0001; coefficient = 1.64, P = 0.041; coefficient = -0.235, P = 0.0009, respectively). CONCLUSIONS: In this retrospective study, administration of type-specific, cross-match compatible pRBC transfusions resulted in significantly greater increases in the posttransfusion PCV when compared to administration of typed, noncross-matched pRBCs. Future prospective studies evaluating the effect of cross-match on transfusion efficacy in cats are warranted.


Assuntos
Tipagem e Reações Cruzadas Sanguíneas/veterinária , Doenças do Gato/terapia , Transfusão de Eritrócitos/veterinária , Hematócrito/veterinária , Animais , Gatos , Estudos Retrospectivos
12.
Biochem Biophys Res Commun ; 352(1): 177-80, 2007 Jan 05.
Artigo em Inglês | MEDLINE | ID: mdl-17109821

RESUMO

Eleven influenza A H5N1 hemagglutinin N-terminal cleavable signal sequences, coded by single nucleotide substitutions relative to reference A/Viet Nam/1203/2004, were identified by BLASTN search of GenBank and were characterized by molecular modeling. The signal sequences statistically segregated into two classes of states. Members of one class were uncharged and conformationally compact while members of the second class each carried a 2+ electric charge and were conformationally extended. Virtual signal sequences, not found on GenBank and based upon hypothetical transversions in the third codon, had molecular characteristics intermediate to those of the two classes of actual signal sequences. The high incidence of non-synonymous substitutions (63.6%), the high transition/transversion ratio (10/1) and the results of molecular modeling all suggest that the N-terminal cleavable signal sequence is mutationally evolving more rapidly than proteins which must assume specific conformational states in the mature influenza virion.


Assuntos
Glicoproteínas de Hemaglutininação de Vírus da Influenza/metabolismo , Virus da Influenza A Subtipo H5N1/metabolismo , Mutação/genética , Sinais Direcionadores de Proteínas/genética , Evolução Molecular , Glicoproteínas de Hemaglutininação de Vírus da Influenza/química , Glicoproteínas de Hemaglutininação de Vírus da Influenza/genética , Virus da Influenza A Subtipo H5N1/genética
13.
J Mol Model ; 12(3): 362-5, 2006 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-16315040

RESUMO

In an attempt to analyze structure, function and evolution of HIV-1 GP120 V3, interactions among the Hartree-Fock energy, the conformational entropy and the Shannon entropy were determined for the 1NJ0 set of antibody-bound V3 loop conformers. The Hartree-Fock energy of each conformer was determined at the MINI level with GAMESS. The conformational entropy was determined per conformer and per residue from the mass-weighted covariance matrices. The Shannon entropy per residue was determined from sequence-substitution frequencies. Correlations were determined by linear regression analysis. There was a negative correlation between the Hartree-Fock energy and the conformational entropy (R=-0.4840, p=0.0078, df =28) that enhanced the negative Helmholtz-free-energy change for the binding of the GP120 ligand to target CD4. The Shannon entropy of V3 was a function of the conformational entropy variance (R=0.7225, p=0.00157, df=15) and of the V3 Hartree-Fock energy. Biological implications of this work are that (1) conformational entropy interacts with V3 Hartree-Fock energy to enhance GP120 binding to CD4 cell receptors and that (2) the Hartree-Fock energy of V3 interacts with the evolutionary system to participate in the regulation of V3 diversity.


Assuntos
Entropia , Proteína gp120 do Envelope de HIV/química , HIV-1/química , Conformação Proteica
14.
J Mol Model ; 10(5-6): 367-72, 2004 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-15597205

RESUMO

The purpose of this study is to analyze the structure of the V3 loop of the HIV-1 gp120 molecule at the atomic level. The total energy of each member of the antibody-complexed 16-mer V3 conformer data set of Sharon et al. (PDB 1NJ0) was determined by the Hartree-Fock-self-consistent field (HF-SCF) method and with the GROMOS96 force field. There was no correlation between the results of the classical GROMOS96 force field analysis and the ab initio HF-SCF quantum mechanical analysis of the energy of the V3-loop-peptide conformers. HF-SCF optimization (AM1) of conformer geometries yielded structures in which HIS315 is displaced from its original position in the combining site of human antibody fragment 447-52D, but with the hairpin turn intact. The hairpin shape of the V3 loop remained detectable, albeit distorted, even with perturbation by a lithium dicationic electrostatic force field and by substitution of the PRO320 at the crown of the V3 hairpin by a GLY. These data suggest that the hairpin conformation is at least partially stable to long-range electrostatic perturbations, either with or without PRO in the tip of the crown of the V3-hairpin loop. [figure: see text]. Molecular geometry of HIV-1 V3 conformer model 5 and a GLY320 substituted model 5. Space-filling models were obtained with ViewMol3D [Sharon et al. (2002) PDB 1NJ0]). Red=oxygen, blue=nitrogen, black=carbon, white=hydrogen and purple=lithium. End-to-end distance (D) was obtained with ViewMol3D and is in Angstroms. Geometry optimized GLY320 Model 5, D=4.74 A.


Assuntos
Proteína gp120 do Envelope de HIV/química , HIV-1 , Modelos Moleculares , Biologia Computacional/métodos , Anticorpos Anti-HIV/química , Proteína gp120 do Envelope de HIV/imunologia , Conformação Proteica , Relação Estrutura-Atividade
15.
Allergy Asthma Proc ; 24(4): 227-9, 2003.
Artigo em Inglês | MEDLINE | ID: mdl-12974188

RESUMO

The immunologic effects of histamine are exerted via the H1 and H2 histamine receptors (H1R and H2R). The effects of histamine include autoinhibition of histamine release from mast cells and basophils, immunosuppression, and the regulation of the activities of cell-mediated immunity (Th1) and humoral immunity (Th2) cells. The asthma phenotype is associated with relative underexpression of Th1 activities and overexpression of Th2 activities. Although the expression of H1R by Th1 cells is greater than the expression of H2R, the actual role of histamine in maintaining a physiological Th1/Th2 ratio and in regulating the expression of the asthma phenotype has not yet been established.


Assuntos
Asma/imunologia , Histamina/fisiologia , Hipersensibilidade/imunologia , Humanos , Linfócitos T Auxiliares-Indutores/imunologia
16.
J Mol Model ; 9(4): 225-9, 2003 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-12764687

RESUMO

An ab initio restricted Hartree-Fock self-consistent field (RHF-SCF) analysis of penicilloate anions was performed at the TZV level with GAMESS. Geometry optimization was initialized by the semi-empirical AM1 method followed by optimization at the 6-31++G** level. The total energy obtained was -1116.0997 a.u. for the penicilloate amine, -1115.3164 a.u. for the imine, -1115.2969 a.u. for the enamine and -1115.2017 a.u. for the amine that was deprotonated at the thiazolidine nitrogen. Formation of the free thiolate in the imine and enamine anions by deprotonation of the penicilloate amine is associated with: (1) an increase in total energy (2) an increase in the energy of the highest occupied molecular orbital (HOMO) to that of anti-bonding (3) a decrease in chemical hardness (4) an increase in the chemical potential (5) a more negative Mulliken net charge on the sulfur atom and (6) an increase in the Mulliken atomic population on the former thiazolidine sulfur atom in the HOMO. The RHF-SCF analysis presented here suggests a potential role for the thiolate sulfur of penicilloate anions, especially of the imine, as a chemically reactive soft nucleophile.


Assuntos
Ânions/química , Modelos Moleculares , Ácido Penicilânico/análogos & derivados , Alérgenos/química , Fenômenos Químicos , Físico-Química , Modelos Teóricos , Conformação Molecular , Ácido Penicilânico/química
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