Resonant ultrasound spectroscopy applications: Elastic moduli computation with x-ray computed tomography input for irregularly shaped objects.

Resonant ultrasound spectroscopy is a technique that uses a combination of experimentally measured resonant frequencies and physics-based computation of these frequencies to determine the entire set of single crystal elastic moduli of the material. Computation of the resonances is most often accomplished using the Rayleigh-Ritz energy minimization technique, and a basis function that requires sample with canonical geometry, such as a cylinder or a rectangular parallelepiped. Any deviation from canonical geometry can have a significant impact on the calculated resonance frequencies and the inverted elastic moduli. To overcome this limitation, this paper describes an approach that uses x-ray computed tomography data to generate accurate solid part model of components with complex geometry. The part model is then imported into an off-the-shelf finite element method (FEM) software to perform the forward problem. The FEM was combined with surrogate modeling for computation of resonance frequencies of both canonical and non-canonical samples, and ultimately, the inversion of elastic moduli.

Successful living donor liver transplantation in a patient with hemophilia A and factor VIII inhibitor: A case report with perioperative recommendations.

Liver transplantation in patients with end-stage liver disease and coexisting hemophilia A has been described. Controversy exists over perioperative management of patients with factor VIII inhibitor predisposing patients to hemorrhage. We describe the case of a 58-year-old man with a history of hemophilia A and factor VIII inhibitor, eradicated with rituximab prior to living donor liver transplantation without recurrence of inhibitor. We also provide perioperative management recommendations from our successful multidisciplinary approach.

Multicenter evaluation of the Quantra with the QStat Cartridge in adult patients undergoing liver transplantation.

Blood loss and transfusion of blood products are key concerns during liver transplantation. Whole-blood viscoelastic testing devices have been used to monitor hemostatic function and guide the transfusion of blood products in this patient population. The Quantra System with the QStat Cartridge is a new point-of-care, closed-system viscoelastic testing device that measures changes in clot stiffness during coagulation and fibrinolysis using ultrasound detection of resonance. The aim of this multicenter prospective observational study was to evaluate the Quantra System against the ROTEM delta device in monitoring coagulation and fibrinolysis in patients undergoing liver transplantation. One hundred twenty-five (125) adult subjects (above 18 y old) were enrolled across 5 medical centers in the US. Blood samples were collected at a minimum of 3-time points: preincision (baseline), during the anhepatic phase, and after the start of reperfusion. Performance was assessed as the correlation of equivalent measurements from the QStat Cartridge and ROTEM delta INTEM, EXTEM, and FIBTEM assays. In addition, a clinical concordance analysis was performed to assess the agreement between the 2 devices related to the detection of fibrinolysis. The correlation between the 2 viscoelastic testing devices was strong, with r -values ranging between 0.88 and 0.95, and the overall agreement with respect to detecting fibrinolysis was 90.3% (CI, 86.9%-93.2%). The results indicate that the Quantra with the QStat Cartridge provides comparable information as the ROTEM delta in the assessment of hemostatic function during a liver transplant. Quantra's simplicity of use and availability of rapid results may provide clinicians with a faster, more convenient means to assess coagulation and fibrinolysis status in the operating room and critical care setting.

Positron emission tomography myocardial perfusion imaging (PET MPI) findings predictive of post-liver transplant major adverse cardiac events.

Positron emission tomography myocardial perfusion imaging (PET MPI) is a noninvasive diagnostic test capable of detecting coronary artery disease, structural heart disease, and myocardial flow reserve (MFR). We aimed to determine the prognostic utility of PET MPI to predict post-liver transplant (LT) major adverse cardiac events (MACE). Among the 215 LT candidates that completed PET MPI between 2015 and 2020, 84 underwent LT and had 4 biomarker variables of clinical interest on pre-LT PET MPI (summed stress and difference scores, resting left ventricular ejection fraction, global MFR). Post-LT MACE were defined as acute coronary syndrome, heart failure, sustained arrhythmia, or cardiac arrest within the first 12 months post-LT. Cox regression models were constructed to determine associations between PET MPI variable/s and post-LT MACE. The median LT recipient age was 58 years, 71% were male, 49% had NAFLD, 63% reported prior smoking, 51% had hypertension, and 38% had diabetes mellitus. A total of 20 MACE occurred in 16 patients (19%) at a median of 61.5 days post-LT. One-year survival of MACE patients was significantly lower than those without MACE (54% vs. 98%, p =0.001). On multivariate analysis, reduced global MFR ≤1.38 was associated with a higher risk of MACE [HR=3.42 (1.23-9.47), p =0.019], and every % reduction in left ventricular ejection fraction was associated with an 8.6% higher risk of MACE [HR=0.92 (0.86-0.98), p =0.012]. Nearly 20% of LT recipients experienced MACE within the first 12 months of LT. Reduced global MFR and reduced resting left ventricular ejection fraction on PET MPI among LT candidates were associated with increased risk of post-LT MACE. Awareness of these PET-MPI parameters may help improve cardiac risk stratification of LT candidates if confirmed in future studies.

Modelling and optimization of thermophilic anaerobic digestion using biowaste.

Biowaste generation is considerably increasing multiple times recently due to various social and environmental changes like population growth, economic prosperity, globalisation etc. they contain different composition and generated at different stages of their life cycle. Though studies reported for recycle, reproduce and reuse of them, this investigation is unique by focussing to investigate the ideal circumstances for the production of biogas and methane from anaerobic digestion of vegetable waste using response surface methods and artificial neural networks with thermophilic temperature range. Thermophilic temperature of 20.78, organic loading rate of 0.2, pH of 8.81, agitation time of 5.8 and hydro retention time of 3 are the ideal input parameter values for the generation of biogas 3.03 m3 and methane% 186.08 with a desirability of 1. The Response surface model was surpassed by the Artificial Neural Network model.

Emerging aspects of metal ions-doped zinc oxide photocatalysts in degradation of organic dyes and pharmaceutical pollutants - A review.

In recent periods, a broad assortment of continual organic contaminants has been released into our natural water resources. Indeed, it is exceedingly poisonous and perilous to living things; thus, the elimination of these organic pollutants before release into the water bodies is vital. A variety of techniques have been utilized to remove these organic pollutants with advanced oxidation photocatalytic methods with zinc oxide (ZnO) nanoparticles being commonly used as a capable catalyst for contaminated water treatment. Nevertheless, its broad energy gap, which can be only stimulated under an ultraviolet (UV) light source, and high recombination pairs of electrons and holes limit their photocatalytic behaviors. However, numerous methods have been suggested to decrease its energy gap for visible regions. Including, the doping ZnO with metal ions (dopant) can be considered as an effectual route not only the reason for a movement of the absorption edges toward the higher (visible light) region but also to lower the electron-hole pair (e--h+) recombination. This review concentrated on the impact of dissimilar types of metal ions (dopants) on the advancement in the degradation performance of ZnO. So, this work demonstrates a vital review of contemporary attainments in the alteration of ZnO nanoparticles for organic pollutants eliminations. Besides, the effect of doping ions including transition metals, rare earth metals, and metal ions (substitutional and interstitial) concerning numerous types of altered ZnO are summarized. The photodegradation mechanisms for pristine and metal-modified ZnO nanoparticles are also conferred.

Intraoperative risk factors of acute kidney injury after liver transplantation.

Acute kidney injury (AKI) is one of the most common complications of liver transplantation (LT). We examined the impact of intraoperative management on risk for AKI following LT. In this retrospective observational study, we linked data from the electronic health record with standardized transplant outcomes. Our primary outcome was stage 2 or 3 AKI as defined by Kidney Disease Improving Global Outcomes guidelines within the first 7 days of LT. We used logistic regression models to test the hypothesis that the addition of intraoperative variables, including inotropic/vasopressor administration, transfusion requirements, and hemodynamic markers improves our ability to predict AKI following LT. We also examined the impact of postoperative AKI on mortality. Of the 598 adult primary LT recipients included in our study, 43% (n = 255) were diagnosed with AKI within the first 7 postoperative days. Several preoperative and intraoperative variables including (1) electrolyte/acid-base balance disorder (International Classification of Diseases, Ninth Revision codes 253.6 or 276.x and International Classification of Diseases, Tenth Revision codes E22.2 or E87.x, where x is any digit; adjusted odds ratio [aOR], 1.917, 95% confidence interval [CI], 1.280-2.869; p = 0.002); (2) preoperative anemia (aOR, 2.612; 95% CI, 1.405-4.854; p = 0.002); (3) low serum albumin (aOR, 0.576; 95% CI, 0.410-0.808; p = 0.001), increased potassium value during reperfusion (aOR, 1.513; 95% CI, 1.103-2.077; p = 0.01), and lactate during reperfusion (aOR, 1.081; 95% CI, 1.003-1.166; p = 0.04) were associated with posttransplant AKI. New dialysis requirement within the first 7 days postoperatively predicted the posttransplant mortality. Our study identified significant association between several potentially modifiable variables with posttransplant AKI. The addition of intraoperative data did not improve overall model discrimination.

Surface treated Phoenix sylvestris for bioadsorption of oil from aqueous solution: Isotherms and kinetic studies.

Biosorption is a versatile technique of removing the oil spill - one of the major toxicants that causes water pollution, which threatens the ecological balance of the aquatic ecosystem. The proposed research aims in developing a viable adsorbent from discarded agricultural waste, Phoenix sylvestris, which was surface altered, assessed and utilised as a biosorbent for the effective removal of diesel from aqueous solution in batch adsorption trials. Waste palm leaves, Phoenix sylvestris (RPS)was physically (PMPS) and chemically modified (CMPS) to adsorb diesel in the emulsion. The synthesised materials were characterised by FTIR, SEM, and EDS, confirming a well-defined microporous structure consisting of ionisable groups. The studies indicated optimised conditions of 10 g, 4.5 g and 2 g of RPS, PMPS and CMPS respectively at 303K for an optimised adsorption time of 60 min. Freundlich isotherm agreed well with experimental data, and the kinetic mechanism claimed better results with RPS, PMPS and CMPS for Pseudo first-order model. The adsorbents could be reused five times without much loss of efficiency. From the performed studies, it can be inferred that good adsorption capacities at optimised conditions followed the order of CMPS > PMPS > RPS. Thermodynamic analysis proved the feasibility of such biosorption with exothermic nature predicting spontaneous attraction of oil components to the surface of PMPS and CMPS. Moreover, the density of the CMPS layer rendered proven results for such biosorption displaying a hyperbolic dependency assuring its efficacy. Hence, it can be concluded that the prepared adsorbent from Phoenix sylvestris, an agricultural waste, possess good adsorptive properties.

Feasibility of magnetic nano adsorbent impregnated with activated carbon from animal bone waste: Application for the chromium (VI) removal.

Chromium is the heavy metal which existing in the effluents cause extensive discomfort to the environmental components. Bone waste is widely generated in food processing industries and restaurants. It is now used by switching into activated carbon. By co-precipitation procedure, the activated carbon is coated with a nano adsorbent. The Fe3O4-BAC adsorbent potential was established in this study via several batch tests. The adsorbing adverts had super magnetic behavior, and the magnetization value was 22 emu/g. The SEM imaging of the Fe3O4-BAC shows an improved morphology of 100-446 nm, and the nanoparticles were monodispersed. The present investigation also delves into the study of system parameters on the removal of metal ions. Optimal adsorption has been found at the acidic pH at the contact time of 60min for the adsorbent amount of 5 g/L. Maximum capacity of adsorption by nano adsorbent was 27.86 mg/g. Thermodynamic and isotherm tests have established the process viability. In addition, the kinetic studies establish the inclination of the studied Fe3O4-BAC towards pseudo-first order models. Hence, Fe3O4-BAC could be potential adsorbent to remove chromium from an aqueous solution.

Effect of Ca2+ ions on naphthalene adsorption/desorption onto calcium oxide nanoparticle: Adsorption isotherm, kinetics and regeneration studies.

The adsorptive nature of calcium oxide nanoparticles in aqueous sample of naphthalene in presence of Ca2+ ions was estimated. Enhanced efficiency of calcium oxide regeneration (90%) with the aid of calcium chloride in the solution concentration of 0.002-0.1 M was depicted. The less degree of toxic naphthalene desorption merged with SEM, FTIR and XRD characterization data portrays the importance of naphthalene adsorption onto calcium oxide using calcium chloride for regeneration. Batch adsorption studies were performed to evaluate the operating parameters such as pH, naphthalene concentration, contact time and impact of Ca2+ on naphthalene study. The adsorption isotherm of naphthalene on calcium oxide nanoparticle was described by Langmuir, Freundlich, Temkin and Dubinin Radushkevich and theoretical maximum monolayer adsorption capacity was found to be 63.81 mg/g at 303 K. The adsorption kinetic best fitted with pseudo second order kinetic model. The positive influence of making the addition of Ca2+ ions into naphthalene solution for its rapid adsorption was elucidated which is leaded by a probable increase in sorption capacity for naphthalene molecules at lower concentrations. The stable nature of crystallinity of calcium oxide and a less degree of naphthalene molecules leaching during consecutive cycles of adsorptive process and nanoparticle regeneration was also scrutinized.

Safety and Efficacy of Ibutilide for Acute Pharmacological Cardioversion of Rheumatic Atrial Fibrillation.

INTRODUCTION: Ibutilide is indicated for acute cardioversion of nonvalvular atrial fibrillation (AF). However, its efficacy and safety in the pharmacological cardioversion of rheumatic AF are unknown. METHODS: Patients with mild-to-moderate rheumatic mitral valve (MV) disease with symptomatic, paroxysmal, or persistent AF were included in the analysis. Intravenous ibutilide was administered at doses tailored to body weight (0.5-2.0 mg) for over 10 min. The primary end point was efficacy, assessed as the rate of conversion of AF to sinus rhythm. The secondary end point was safety, including arrhythmic events and death within 24 h of drug initiation. RESULTS: From June 2016 to October 2018, 165 patients (94 with mitral stenosis, 23 with mitral regurgitation, 11 with mixed MV disease, and 37 with MV replacement) received ibutilide (mean dose 0.90 ± 0.54 mg). Ibutilide successfully converted AF to sinus rhythm in 127/165 (76.9%) patients, with a conversion time of 7.9 ± 4.1 min. The QTc increased from 419.9 ± 15.8 to 487.5 ± 34 ms after ibutilide administration (p < 0.001). The mean change in QTc after ibutilide administration (∆QTc) was 72.01 ± 36.03. There were no deaths, but 3 patients (1.8%) developed torsades de pointes (TdP) requiring defibrillation 55 ± 37 min after infusion. CONCLUSION: Ibutilide cardioverted 77% of rheumatic AF to sinus rhythm, indicating its potential as a clinically useful option for pharmacological cardioversion of rheumatic AF. TdP is a potentially serious adverse event that requires careful monitoring.

Photobiomodulation at 660 nm Stimulates Fibroblast Differentiation.

BACKGROUND AND OBJECTIVES: Among many of the different complications that diabetic patients suffer, foot ulcers are the most challenging, and in many cases result in non-traumatic lower limb amputation and permanent disability. To alleviate this burden, new interventions such as photobiomodulation (PBM) have been utilized. However, the cellular pathways affected by PBM have not yet been fully recognized. The differentiation of fibroblasts into myofibroblasts forms a vital part of wound healing and is often impaired under diabetic conditions. Therefore, this study sought to investigate the effects of PBM at 660 nm on the transforming growth factor-ß1 (TGF-ß1)/Smad pathway and the differentiation of fibroblasts into myofibroblasts. STUDY DESIGN/MATERIALS AND METHODS: WS1 fibroblasts were treated with PBM using a wavelength of 660 nm at a fluence of 5 J/cm2 in normal, normal wounded, diabetic, and diabetic wounded models. Post-irradiation cellular responses were observed at 24, 48, and 72 hours to ascertain morphological changes and cell viability, and the expression of fibroblast differentiation markers (Thy-1 or CD90, extra domain A fibronectin or EDA-FN and α-smooth muscle actin or α-SMA), TGF-ß1, phosphorylated (p)TGF-ß receptor 1 (R1), and p-Smad2/3. RESULTS: There was a significant increase in cell viability in all irradiated cell models, and no real significant changes in TGF-ß1, pTGF-ß1R1, and p-Smad2/3. As incubation time post-irradiation increased, Thy-1 (CD90) decreased, while EDA-FN and α-SMA increased in wounded models. CONCLUSIONS: PBM at 660 nm with 5 J/cm2 was successful in stimulating the differentiation of fibroblasts into myofibroblasts in diabetic wounded cells, which was independent of the TGF-ß1/Smad pathway. Fibroblast transition into myofibroblasts is vital to wound healing, failure of which results in impaired healing; PBM is able to foster such a transition. Lasers Surg. Med. © 2019 Wiley Periodicals, Inc.

Association of intraoperative hyperglycemia and postoperative outcomes in patients undergoing non-cardiac surgery: a multicenter retrospective study.

BACKGROUND: While pre and postoperative hyperglycemia is associated with increased risk of surgical site infection, myocardial infarction, stroke and risk of death, there are no multicenter data regarding the association of intraoperative blood glucose levels and outcomes for the non-cardiac surgical population. METHODS: We conducted a retrospective cohort study from the Michigan Surgical Quality Collaborative, a network of 64 hospitals that prospectively collects validated data on surgical patients for the purpose of quality improvement. We included data for adult general, vascular, endocrine, hepatobiliary, and gastrointestinal operations between 2013 and 2015. We assessed the risk-adjusted, independent relationship between intraoperative hyperglycemia (glucose > 180) and the primary outcome of 30-day morbidity/mortality and secondary outcome of infectious complications using multivariable logistic regression modelling. Post hoc sensitivity analysis to assess the association between blood glucose values ≥250 mg/dL and outcomes was also performed. RESULTS: Ninety-two thousand seven hundred fifty-one patients underwent surgery between 2013 and 2015 and 5014 (5.4%) had glucose testing intra-operatively. Of these patients, 1647 patients (32.9%) experienced the primary outcome, and 909 (18.1%) the secondary outcome. After controlling for patient comorbidities and surgical factors, peak intraoperative glucose > 180 mg/dL was not an independent predictor of 30-day mortality/morbidity (adjusted OR 1.05, 95%CI:0.86 to 1.28; p-value 0.623; model c-statistic of 0.720) or 30-day infectious complications (adjusted OR 0.93, 95%CI:0.74,1.16; p 0.502; model c-statistic of 0.709). Subgroup analysis for patients with or without diabetes yielded similar results. Sensitivity analysis demonstrated blood glucose of 250 mg/dL was a predictor of 30-day mortality/morbidity (adjusted OR: 1.59, 95% CI: 1.24, 2.05; p < 0.001). CONCLUSIONS: Among more than 5000 patients across 64 hospitals who had glucose measurements during surgery, there was no difference in postoperative outcomes between patients who had intraoperative glucose > 180 mg/ dL compared to patients with glucose values ≤180 mg/ dL.

Intraoperative glycemic control in patients undergoing Orthotopic liver transplant: a single center prospective randomized study.

BACKGROUND: Perioperative hyperglycemia is associated with poor outcomes yet evidence to guide intraoperative goals and treatment modalities during non-cardiac surgery are lacking. End-stage liver disease is associated with altered glucose homeostasis; patients undergoing liver transplantation display huge fluctuations in blood glucose (BG) and represent a population of great interest. Here, we conduct a randomized trial to compare the effects of strict versus conventional glycemic control during orthotopic liver transplant (OLT). METHODS: Following approval by the Institutional Review Board of the University of Michigan Medical School and informed consent, 100 adult patients undergoing OLT were recruited. Patients were randomized to either strict (target BG 80-120 mg/dL) or conventional (target BG 180-200 mg/dL) BG control with block randomization for diabetic and nondiabetic patients. The primary outcomes measured were 1-year patient and graft survival assessed on an intention to treat basis. Graft survival is defined as death or needing re-transplant (www.unos.org). Three and 5-year patient and graft survival, infectious and biliary complications were measured as secondary outcomes. Data were examined using univariate methods and Kaplan-Meir survival analysis. A sensitivity analysis was performed to compare patients with a mean BG of ≤120 mg/dL and those > 120 mg/dL regardless of treatment group. RESULTS: There was no statistically significant difference in patient survival between conventional and strict control respectively;1 year, 88% vs 88% (p-0.99), 3 years, 86% vs 84% (p- 0.77), 5 years, 82% vs 78. % (p-0.36). Graft survival was not different between conventional and strict control groups at 1 year, 88% vs 84% (p-0.56), 3 years 82% vs 76% (p-0.46), 5 years 78% vs 70% (p-0.362). CONCLUSION: There was no difference in patient or graft survival between intraoperative strict and conventional glycemic control during OLT. TRIAL REGISTRATION: Clinical trial number and registry: www.clinicaltrials.gov NCT00780026. This trial was retrospectively registered on 10/22/2008.

The impact of intraoperative fluid management during laparoscopic donor nephrectomy on donor and recipient outcomes.

BACKGROUND: Intraoperative fluid management during laparoscopic donor nephrectomy (LDN) may have a significant effect on donor and recipient outcomes. We sought to quantify variability in fluid management and investigate its impact on donor and recipient outcomes. METHODS: A retrospective review of patients who underwent LDN from July 2011 to January 2016 with paired kidney recipients at a single center was performed. Patients were divided into tertiles of intraoperative fluid management (standard, high, and aggressive). Donor and recipient demographics, intraoperative data, and postoperative outcomes were analyzed. RESULTS: Overall, 413 paired kidney donors and recipients were identified. Intraoperative fluid management (mL/h) was highly variable with no correlation to donor weight (kg) (R = 0.017). The aggressive fluid management group had significantly lower recipient creatinine levels on postoperative day 1. However, no significant differences were noted in creatinine levels out to 6 months between groups. No significant differences were noted in recipient postoperative complications, graft loss, and death. There was a significant increase (P < 0.01) in the number of total donor complications in the aggressive fluid management group. CONCLUSIONS: Aggressive fluid management during LDN does not improve recipient outcomes and may worsen donor outcomes compared to standard fluid management.

Impact of sea level rise and tidal effects on flux-controlled and partially isolated shallow aquifer on the southeast coast of India.

A rise in sea level is the most important threat to the coastal aquifers in which the intensity of threat also depends on the local hydrogeological settings. The present study seeks to identify the impacts of sea level rise and tidal effects on the shallow and complex aquifer located south of Chennai, India. The aquifer geometry is isolated dune surfaces due to the presence of enclosing saline surface water. The freshwater is available as an elongated lens, and replenishment occurs by rainfall, with limited regional influx. Numerical simulation was carried out to understand the response of groundwater table to sea level rise until the year 2100. Initially, the tidal effects were investigated for the duration of 3 years. A sinusoidal fluctuation of groundwater table is noticed only in the northern part and the tidal impact seems infinitesimal because of steep hydraulic gradient in the south. Simulation of groundwater table without considering sea level rise predicts a decline in the elevation of groundwater table/freshwater lens by - 0.35 m in the dune surfaces. The simulation with reported sea level rise of 2 mm year-1 with the same rate of groundwater pumping results in a total increase of 0.5 m in groundwater table. The study infers that the tidal effects are high in the shallow groundwater gradient, and sea level rise will be beneficial to the isolated coastal freshwater aquifers by increasing the elevation of groundwater table/freshwater lens and further deepening the interface between seawater and freshwater.

Intraoperative hyperglycemia is independently associated with infectious complications after non-cardiac surgery.

BACKGROUND: Perioperative hyperglycemia and its associated increase in morbidity and mortality have been well studied in the critical care and cardiac surgery literature. However, there is little data regarding the impact of intraoperative hyperglycemia on post-operative infectious complications in non-cardiac surgery. METHODS: All National Surgery Quality Improvement Program patients undergoing general, vascular, and urological surgery at our tertiary care center were reviewed. After integrating intraoperative glucose measurements from our intraoperative electronic health record, we categorized patients as experiencing mild (8.3-11.0 mmol/L), moderate (11.1-16.6 mmol/L), and severe (≥ 16.7 mmol/L) intraoperative hyperglycemia. Using multiple logistic regression to adjust for patient comorbidities and surgical factors, we evaluated the association of hyperglycemia with the primary outcome of postoperative surgical site infection, pneumonia, urinary tract infection, or sepsis within 30 days. RESULTS: Of 13,954 patients reviewed, 3150 patients met inclusion criteria and had an intraoperative glucose measurement. 49% (n = 1531) of patients experienced hyperglycemia and 15% (n = 482) patients experienced an infectious complication. Patients with mild (adjusted odds ratio 1.30, 95% confidence interval [1.01 to 1.68], p-value = 0.04) and moderate hyperglycemia (adjusted odds ratio 1.57, 95% confidence interval [1.08-2.28], p-value = 0.02) had a statistically significant risk-adjusted increase in infectious complications. The model c-statistic was 0.72 [95% confidence interval 0.69-0.74]. CONCLUSIONS: This is one of the first studies to demonstrate an independent relationship between intraoperative hyperglycemia and postoperative infectious complications. Future studies are needed to evaluate a causal relationship and impact of treatment.

Virtual analysis of structurally diverse synthetic analogs as inhibitors of snake venom secretory phospholipase A2.

Due to the toxic pathophysiological role of snake venom phospholipase A2 (PLA2 ), its compelling limitations to anti-venom therapy in humans and the need for alternative therapy foster considerable pharmacological interest towards search of PLA2 specific inhibitors. In this study, an integrated approach involving homology modeling, molecular dynamics and molecular docking studies on VRV-PL-V (Vipera russellii venom phospholipase A2 fraction-V) belonging to Group II-B secretory PLA2 from Daboia russelli pulchella is carried out in order to study the structure-based inhibitor design. The accuracy of the model was validated using multiple computational approaches. The molecular docking study of this protein was undertaken using different classes of experimentally proven, structurally diverse synthetic inhibitors of secretory PLA2 whose selection is based on IC50 value that ranges from 25 µM to 100 µM. Estimation of protein-ligand contacts by docking analysis sheds light on the importance of His 47 and Asp 48 within the VRV-PL-V binding pocket as key residue for hydrogen bond interaction with ligands. Our virtual analysis revealed that compounds with different scaffold binds to the same active site region. ADME analysis was also further performed to filter and identify the best potential specific inhibitor against VRV-PL-V. Additionally, the e-pharmacophore was generated for the best potential specific inhibitor against VRV-PL-V and reported here. The present study should therefore play a guiding role in the experimental design of VRV-PL-V inhibitors that may provide better therapeutic molecular models for PLA2 recognition and anti-ophidian activity.