Advanced NMR Characterization of Aquasolv Omni (AqSO) Biorefinery Lignins/Lignin-Carbohydrate Complexes.

Our recently reported AquaSolv Omni (AqSO) process shows great potential as a parameter-controlled type of biorefinery, which allows tuning of structure and properties of the products towards their optimal use in high-value applications. Herein, a comprehensive NMR (quantitative 13 C, 31 P, and 2D heteronuclear single-quantum coherence) structural characterization of AqSO lignins is reported. The effect of the process severity (P-factor) and liquid-to-solid ratio (L/S) on the structure of the extracted lignins has been investigated and discussed. Low severity (P-factor in the range 400-600) and L/S=1 led to the isolation of less degraded lignin with a higher ß-O-4 content up to 34/100 Ar. Harsher processing conditions (P-factor=1000-2500) yielded more condensed lignins with a high degree of condensation up to 66 at P-factor=2000. New types of lignin moieties, such as alkyl-aryl and alkyl-alkyl chemical bonds together with novel furan oxygenated structures have been identified and quantified for the first time. In addition, the formation of lignin carbohydrate complexes bonds has been hypothesized at low severity and L/S. Based on the obtained data we were able to formulate a possible outlook of the occurring reactions during the hydrothermal treatment. Overall, such detailed structural information bridges the gap from process engineering to sustainable product development.

Investigation of the tight binding mechanism of a new anticoagulant DD217 to factor Xa by means of molecular docking and molecular dynamics.

A new promising drug candidate DD217 has been proposed recently as a potent anticoagulant acting on factor Xa (fXa) target. It exhibits the lowest concentration of doubling the prothrombin time among the known anticoagulants. In order to explain the efficacy of DD217 in terms of molecular interactions with its target we studied the hypothesis of the tight binding mechanism by means of molecular dynamics simulations and statistical analysis of the trajectory. The conducted analysis confirms the significant contributions to the MM/GBSA estimated binding free energy of the S4 pocket residues as well the crucial role of establishing the hydrogen bonds between the ligand and the backbone amides of Gly216 and Gly218 of the target. The simulation results support the hypothesis of the tight binding mechanism of DD217 to fXa.Communicated by Ramaswamy H. Sarma.

Effect of Volatile Anesthetics on Myocardial Infarction After Coronary Artery Surgery: A Post Hoc Analysis of a Randomized Trial.

OBJECTIVE: To investigate the effect of volatile anesthetics on the rates of postoperative myocardial infarction (MI) and cardiac death after coronary artery bypass graft (CABG). DESIGN: A post hoc analysis of a randomized trial. SETTING: Cardiac surgical operating rooms. PARTICIPANTS: Patients undergoing elective, isolated CABG. INTERVENTIONS: Patients were randomized to receive a volatile anesthetic (desflurane, isoflurane, or sevoflurane) or total intravenous anesthesia (TIVA). The primary outcome was hemodynamically relevant MI (MI requiring high-dose inotropic support or prolonged intensive care unit stay) occurring within 48 hours from surgery. The secondary outcome was 1-year death due to cardiac causes. MEASUREMENTS AND MAIN RESULTS: A total of 5,400 patients were enrolled between April 2014 and September 2017 (2,709 patients randomized to the volatile anesthetics group and 2,691 to TIVA). The mean age was 62 ± 8.4 years, and the median baseline ejection fraction was 57% (50-67), without differences between the 2 groups. Patients in the volatile group had a lower incidence of MI with hemodynamic complications both in the per-protocol (14 of 2,530 [0.6%] v 27 of 2,501 [1.1%] in the TIVA group; p = 0.038) and as-treated analyses (16 of 2,708 [0.6%] v 29 of 2,617 [1.1%] in the TIVA group; p = 0.039), but not in the intention-to-treat analysis (17 of 2,663 [0.6%] v 28 of 2,667 [1.0%] in the TIVA group; p = 0.10). Overall, deaths due to cardiac causes were lower in the volatile group (23 of 2,685 [0.9%] v 40 of 2,668 [1.5%] than in the TIVA group; p = 0.03). CONCLUSIONS: An anesthetic regimen, including volatile agents, may be associated with a lower rate of postoperative MI with hemodynamic complication in patients undergoing CABG. Furthermore, it may reduce long-term cardiac mortality.

Risk Factors for Deep Sternal Wound Infection after Off-Pump Coronary Artery Bypass Grafting: a Case-Control Study

Abstract Introduction: The objective of this study was to identify risk factors for deep sternal wound infection (DSWI) after off-pump coronary artery bypass (OPCAB) grafting surgery. Methods: A total of 8,442 patients undergoing OPCAB from April 1, 2009 to December 31, 2018 were retrospectively analyzed. A total of 956 were eventually enrolled on this study based on our exclusion criteria. All subjects were divided into two groups: group 1 (n=63) - DSWI; group 2 (n=893) - without DSWI. Patients were excluded if they had one of the following: acute coronary syndrome, conversion to OPCAB grafting surgery, redo procedure, concomitant cardiac surgery procedures. Results: The prevalence of body mass index (BMI) ≥40 kg/m2 (7.9% vs. 1.9%, respectively; P=0.01), lower extremity atherosclerotic artery disease (23.8% vs. 7.2%, respectively; P=0.001) and use of bilateral internal thoracic artery (19.5% vs. 2.5%, respectively; P=0.008) was significantly higher in patients with DSWI. The incidence of morbidities, including reoperation for bleeding (26.4% vs. 2.1%, respectively; P<0.001), stroke (4.8% vs. 0.8%, respectively; P=0.02), acute renal failure (7.9% vs. 0.8%, respectively; P=0.001), delirium (7.9% vs. 1.7%, respectively; P=0.008) and blood transfusion (30.6% vs. 9.8%, respectively; P<0.001) was significantly higher in patients with DSWI. Conclusions: A BMI of >40 kg/m2, lower extremity artery disease, use of bilateral internal thoracic artery (BITA) graft, postoperative stroke, sepsis, reoperation due to postoperative complications and blood product requirement significantly increased the risk of sternal infection after OPCAB.

Effect of volatile anesthetics on myocardial infarction after coronary artery surgery: a post hoc analysis of a randomized trial

OBJECTIVE: To investigate the effect of volatile anesthetics on the rates of postoperative myocardial infarction (MI) and cardiac death after coronary artery bypass graft (CABG). DESIGN: A post hoc analysis of a randomized trial. SETTING: Cardiac surgical operating rooms. PARTICIPANTS: Patients undergoing elective, isolated CABG. INTERVENTIONS: Patients were randomized to receive a volatile anesthetic (desflurane, isoflurane, or sevoflurane) or total intravenous anesthesia (TIVA). The primary outcome was hemodynamically relevant MI (MI requiring high-dose inotropic support or prolonged intensive care unit stay) occurring within 48 hours from surgery. The secondary outcome was 1-year death due to cardiac causes. Measurements and main Results: A total of 5,400 patients were enrolled between April 2014 and September 2017 (2,709 patients randomized to the volatile anesthetics group and 2,691 to TIVA). The mean age was 62 ± 8.4 years, and the median baseline ejection fraction was 57% (50-67), without differences between the 2 groups. Patients in the volatile group had a lower incidence of MI with hemodynamic complications both in the per-protocol (14 of 2,530 [0.6%] v 27 of 2,501 [1.1%] in the TIVA group; p = 0.038) and as-treated analyses (16 of 2,708 [0.6%] v 29 of 2,617 [1.1%] in the TIVA group; p = 0.039), but not in the intention-to-treat analysis (17 of 2,663 [0.6%] v 28 of 2,667 [1.0%] in the TIVA group; p = 0.10). Overall, deaths due to cardiac causes were lower in the volatile group (23 of 2,685 [0.9%] v 40 of 2,668 [1.5%] than in the TIVA group; p = 0.03). CONCLUSIONS: An anesthetic regimen, including volatile agents, may be associated with a lower rate of postoperative MI with hemodynamic complication in patients undergoing CABG. Furthermore, it may reduce long-term cardiac mortality.

The Development of New Low-Molecular-Weight Factor Xa Inhibitors that are Potential Anticoagulants.

BACKGROUND: Despite the introduction of direct oral anticoagulants, the search for new oral anticoagulants remains an urgent task. OBJECTIVE: By using docking and scoring, based on physical methods, simple chemical rules, methods of synthesis, and activity measurement, develop new low-molecular-weight inhibitors of factor Xa, which are potential anticoagulants. METHODS: The development of leads was based on chemical synthesis and structure-based drug design methods. The basic idea was to combine the two approaches: one based on predictive modeling and the other based on the experimental data. RESULTS: In this study, we developed some nanomolar leads. Further chemical modification improved the inhibition constant by more than one order. DISCUSSION: The method proposed in this paper, as well as other methods, includes virtual screening, chemical synthesis, and activity measurement. However, the most time-consuming process in this method (chemical synthesis) was simplified, and the cost was reduced to the extent that was allowed; a very simple chemical reaction was chosen, i.e., the formation of an amide bond. CONCLUSION: In this work, we demonstrated how using simple chemical rules based on the structurebased drug design, substances with a nanomolar concentration of activity can be developed.

Risk Factors for Deep Sternal Wound Infection after Off-Pump Coronary Artery Bypass Grafting: a Case-Control Study.

INTRODUCTION: The objective of this study was to identify risk factors for deep sternal wound infection (DSWI) after off-pump coronary artery bypass (OPCAB) grafting surgery. METHODS: A total of 8,442 patients undergoing OPCAB from April 1, 2009 to December 31, 2018 were retrospectively analyzed. A total of 956 were eventually enrolled on this study based on our exclusion criteria. All subjects were divided into two groups: group 1 (n=63) - DSWI; group 2 (n=893) - without DSWI. Patients were excluded if they had one of the following: acute coronary syndrome, conversion to OPCAB grafting surgery, redo procedure, concomitant cardiac surgery procedures. RESULTS: The prevalence of body mass index (BMI) ≥40 kg/m2 (7.9% vs. 1.9%, respectively; P=0.01), lower extremity atherosclerotic artery disease (23.8% vs. 7.2%, respectively; P=0.001) and use of bilateral internal thoracic artery (19.5% vs. 2.5%, respectively; P=0.008) was significantly higher in patients with DSWI. The incidence of morbidities, including reoperation for bleeding (26.4% vs. 2.1%, respectively; P<0.001), stroke (4.8% vs. 0.8%, respectively; P=0.02), acute renal failure (7.9% vs. 0.8%, respectively; P=0.001), delirium (7.9% vs. 1.7%, respectively; P=0.008) and blood transfusion (30.6% vs. 9.8%, respectively; P<0.001) was significantly higher in patients with DSWI. CONCLUSIONS: A BMI of >40 kg/m2, lower extremity artery disease, use of bilateral internal thoracic artery (BITA) graft, postoperative stroke, sepsis, reoperation due to postoperative complications and blood product requirement significantly increased the risk of sternal infection after OPCAB.

Minithoracotomy vs. Conventional Mitral Valve Surgery for Rheumatic Mitral Valve Stenosis: a Single-Center Analysis of 128 Patients.

OBJECTIVE: To compare the in-hospital outcomes of a right-sided anterolateral minithoracotomy with those of median sternotomy in patients who received a mitral valve replacement (MVR) because of rheumatic mitral valve stenosis (RMS). METHODS: This is a retrospective analysis of 128 patients (34% male) with RMS between 2011 and 2015. The median age was 53 years (45; 56). The mean ejection fraction was 58.4±6.3%. All the subjects were divided into two groups - Group 1 contained 78 patients who underwent MVR via minithoracotomy (MT-MVR), while Group 2 contained 50 patients who underwent MVR via median sternotomy (S-MVR). RESULTS: In the MT-MVR group, a mechanical prosthesis was implanted in 72% of cases, while it was implanted in 90% of cases in the S-MVR group (P=0.01). The duration of myocardial ischemia was similar (MT-MVR, 77±24 min; S-MVR, 70±18 min) (P=0.09). However, the cardiopulmonary bypass time was lower in the S-MVR group than in the MT-MVR group (99±24 min and 119±34 min, respectively) (P≤0.001). There was no difference in the duration of mechanical ventilation, intensive care unit stay, and hospitalization period. Postoperative blood loss was lower in the MT-MVR group (P≤0.001) than in the S-MVR group. There are no statistically significant differences in postoperative complications (superficial wound infection, stroke, delirium, pericardial tamponade, pleural puncture, acute kidney insufficiency, and implantation of pacemaker). The overall in-hospital mortality was 3.9% (P=0.6). CONCLUSION: The minimally invasive approach for RMS is feasible and has an excellent cosmetic effect without increasing the risk of surgical complications.

C-reactive protein as marker of post-operative analgesic quality after primary total knee arthroplasty.

OBJECTIVE: To study the correlation between the level of C-reactive protein (CRP) and the severity of pain in the post-operative period with primary total knee arthroplasty and to conduct a comparative assessment of these indicators with various methods of pain relief. The primary hypothesis of the investigation was that post-operative CRP level is likely to be correlated with the severity of post-operative pain after total knee arthroplasty. The secondary points were the evaluation of CRP and pain syndrome in the groups, as well as the identification of the correlation between the level of CRP and the method of analgesia. MATERIALS AND METHODS: Peri-operative levels of CRP and pain syndrome (10-point visual analogue scale) studied 160 patients with grade III gonarthrosis who have underwent primary total knee arthroplasty under conditions of subarachnoid anaesthesia in the period from years 2017 to 2019. Depending on the method of post-operative analgesia, patients were divided into five groups: group 1 had only systemic multimodal analgesia (SMA, n = 56), group 2 were treated with the epidural analgesia (EDA, n = 20), group 3 had local high-volume infiltration anaesthesia (LHVIA, n = 20), group 4 were getting LHVIA with a wound catheter (LHVIAc, n = 48), and group 5 had a single blockade of the femoral nerve (FNB, n = 16). RESULTS: A direct strong correlation was obtained between the level of CRP and the severity of pain syndrome in the knee joint during movement in four to six hours after surgery (n = 160, Kendall coefficient τ = 0.230, p = 0,000) and on the first post-operative day (n = 160, τ = 0.21, p = 0.001). The increase in CRP (the difference between pre-operative and post-operative CRP levels) also was positively correlated with the severity of pain in the post-operative period (n = 160, τ = 0.257, p = 0.000 and τ = 0.187, p = 0.001, respectively). CRP level significantly has increased in the post-operative period (p = 0,000). The lowest CRP indicators in the first post-operative day were recorded during the infiltrative anaesthesia (3rd and 4th groups);, the highest were during the administration of SMA group (1st group). CONCLUSION: The results confirm the correlation between the level of CRP and the severity of pain syndrome in the early post-operative period after total knee arthroplasty, its dependence on the method of analgesia, and allow to use it as a criterion for evaluating of the effectiveness of analgesia.

Minithoracotomy vs. conventional mitral valve surgery for rheumatic mitral valve stenosis: a single-center analysis of 128 patients

Abstract Objective: To compare the in-hospital outcomes of a right-sided anterolateral minithoracotomy with those of median sternotomy in patients who received a mitral valve replacement (MVR) because of rheumatic mitral valve stenosis (RMS). Methods: This is a retrospective analysis of 128 patients (34% male) with RMS between 2011 and 2015. The median age was 53 years (45; 56). The mean ejection fraction was 58.4±6.3%. All the subjects were divided into two groups - Group 1 contained 78 patients who underwent MVR via minithoracotomy (MT-MVR), while Group 2 contained 50 patients who underwent MVR via median sternotomy (S-MVR). Results: In the MT-MVR group, a mechanical prosthesis was implanted in 72% of cases, while it was implanted in 90% of cases in the S-MVR group (P=0.01). The duration of myocardial ischemia was similar (MT-MVR, 77±24 min; S-MVR, 70±18 min) (P=0.09). However, the cardiopulmonary bypass time was lower in the S-MVR group than in the MT-MVR group (99±24 min and 119±34 min, respectively) (P≤0.001). There was no difference in the duration of mechanical ventilation, intensive care unit stay, and hospitalization period. Postoperative blood loss was lower in the MT-MVR group (P≤0.001) than in the S-MVR group. There are no statistically significant differences in postoperative complications (superficial wound infection, stroke, delirium, pericardial tamponade, pleural puncture, acute kidney insufficiency, and implantation of pacemaker). The overall in-hospital mortality was 3.9% (P=0.6) Conclusion: The minimally invasive approach for RMS is feasible and has an excellent cosmetic effect without increasing the risk of surgical complications.

The Russian Conduit - Combining Bentall and Ozaki Procedures for Concomitant Ascending Aorta Replacement and Aortic Valve Neocuspidization.

In aortic valve disease cases, prosthetic valves have been used for valve replacement, however, these prostheses have inherent problems, and their quality in some countries is lower comparing to new-generation models, causing shorter durability. Aortic valve neocuspidization (AVNeo) has emerged as an option, which can be applied to a wide spectrum of these diseases. Despite the promising results, this procedure is not widely spread among cardiac surgeons yet. We developed a surgical technique combining Bentall and Ozaki procedures to treat patients with concomitant ascending aorta replacement and AVNeo and we describe it in this paper.

The Russian conduit - combining bentall and ozaki procedures for concomitant ascending aorta replacement and aortic valve neocuspidization

Abstract In aortic valve disease cases, prosthetic valves have been used for valve replacement, however, these prostheses have inherent problems, and their quality in some countries is lower comparing to new-generation models, causing shorter durability. Aortic valve neocuspidization (AVNeo) has emerged as an option, which can be applied to a wide spectrum of these diseases. Despite the promising results, this procedure is not widely spread among cardiac surgeons yet. We developed a surgical technique combining Bentall and Ozaki procedures to treat patients with concomitant ascending aorta replacement and AVNeo and we describe it in this paper.

Volatile Anesthetics versus Total Intravenous Anesthesia for Cardiac Surgery.

BACKGROUND: Volatile (inhaled) anesthetic agents have cardioprotective effects, which might improve clinical outcomes in patients undergoing coronary-artery bypass grafting (CABG). METHODS: We conducted a pragmatic, multicenter, single-blind, controlled trial at 36 centers in 13 countries. Patients scheduled to undergo elective CABG were randomly assigned to an intraoperative anesthetic regimen that included a volatile anesthetic (desflurane, isoflurane, or sevoflurane) or to total intravenous anesthesia. The primary outcome was death from any cause at 1 year. RESULTS: A total of 5400 patients were randomly assigned: 2709 to the volatile anesthetics group and 2691 to the total intravenous anesthesia group. On-pump CABG was performed in 64% of patients, with a mean duration of cardiopulmonary bypass of 79 minutes. The two groups were similar with respect to demographic and clinical characteristics at baseline, the duration of cardiopulmonary bypass, and the number of grafts. At the time of the second interim analysis, the data and safety monitoring board advised that the trial should be stopped for futility. No significant difference between the groups with respect to deaths from any cause was seen at 1 year (2.8% in the volatile anesthetics group and 3.0% in the total intravenous anesthesia group; relative risk, 0.94; 95% confidence interval [CI], 0.69 to 1.29; P = 0.71), with data available for 5353 patients (99.1%), or at 30 days (1.4% and 1.3%, respectively; relative risk, 1.11; 95% CI, 0.70 to 1.76), with data available for 5398 patients (99.9%). There were no significant differences between the groups in any of the secondary outcomes or in the incidence of prespecified adverse events, including myocardial infarction. CONCLUSIONS: Among patients undergoing elective CABG, anesthesia with a volatile agent did not result in significantly fewer deaths at 1 year than total intravenous anesthesia. (Funded by the Italian Ministry of Health; MYRIAD ClinicalTrials.gov number, NCT02105610.).

Lignin-carbohydrate complexes: properties, applications, analyses, and methods of extraction: a review.

The complexity of lignin and hemicellulose segmentation has been known since the middle of the ninetieth century. Studies confirmed that all lignin units in coniferous species and 47-66% of lignin moieties in deciduous species are bound to hemicelluloses or cellulose molecules in lignin-carbohydrate complexes (LCC). Different types and proportions of lignin and polysaccharides present in biomass lead to the formation of LCC with a great variety of compositions and structures. The nature and amount of LCC linkages and lignin substructures affect the efficiency of pulping, hydrolysis, and digestibility of biomass. This review paper discusses the structures, compositions, and properties of LCC present in biomass and in the products obtained via pretreating biomass. Methods for extracting, fractionating, and analyzing LCC of biomass, pulp, and spent pulping liquors are critically reviewed. The main perspectives and challenges associated with these technologies are extensively discussed. LCC could be extracted from biomass following varied methods, among which dimethyl sulfoxide or dioxane (Björkman's) and acetic acid (LCC-AcOH) processes are the most widely applied. The oxidation and methylation treatments of LCC materials elucidate the locations and frequency of binding sites of hemicelluloses to lignin. The two-dimensional nuclear magnetic resonance analysis allows the identification of the structure and the quantity of lignin-carbohydrate bonds involved in LCC. LCC application seems promising in medicine due to its high anti-HIV, anti-herpes, and anti-microbial activity. In addition, LCC was successfully employed as a precursor for the preparation of spherical biocarriers.

The Development of New Factor Xa Inhibitors Based on Amide Synthesis.

BACKGROUND: Factor Xa (FXa) is known to play a central role in blood coagulation cascade and considered to be one of the most attractive targets for oral anticoagulants of new generation. OBJECTIVE: Our approach for the development of directly acting oral anticoagulants (DOAC), FXa inhibitors was demonstrated in this work. METHOD: Chemical synthesis is the base of our approach for the development of potential inhibitors. In this work, the substances like R1-(CONH)-R2-(CONH)-R3 are being developed, using previously described docking and screening methods, where R1, R2 and R3 are some chemical groups and (CONH) are amide bonds connecting R1, R2 and R3. The direction of amide bond (CONH) could be arbitrary for R1, R2 and R2, R3. RESULTS: Chemical modifications were made in the frame of the results, taking into account the structure of FXa, chemical synthesis capabilities, as well as patentability of the target compounds. Subnanomolar potency of several developed compounds was achieved. Several analyzers and various testing-suites have been used to measure the concentration that doubled the prothrombin time (PTx2). Moreover, in human plasma the PTx2 concentration of the compound 217 (DD217) turned out to be 80±20 nM. The compound efficacy has proved by in vivo assays including oral administrations in rats, rabbits and monkeys. CONCLUSION: The pharmacodynamic profile of DD217 for oral administration in cynomolgus monkeys proves the efficacy of the compound, which makes it promising for the future preclinical trials.

A process for producing lignin and volatile compounds from hydrolysis liquor.

BACKGROUND: Hot water hydrolysis process is commercially applied for treating wood chips prior to pulping or wood pellet production, while it produces hydrolysis liquor as a by-product. Since the hydrolysis liquor is dilute, the production of value-added materials from it would be challenging. RESULTS: In this study, acidification was proposed as a viable method to extract (1) furfural and acetic acid from hot water hydrolysis liquor and (2) lignin compounds from the liquor. The thermal properties of the precipitates made from the acidification of hydrolysis liquor confirmed the volatile characteristics of precipitates. Membrane dialysis was effective in removing inorganic salts associated with lignin compounds. The purified lignin compounds had a glass transition temperature (Tg) of 180-190 °C, and were thermally stable. CONCLUSIONS: The results confirmed that lignin compounds present in hot water hydrolysis liquor had different characteristics. The acidification of hydrolysis liquor primarily removed the volatile compounds from hydrolysis liquor. Based on these results, a process for producing purified lignin and precipitates of volatile compounds was proposed.

Arguments to Apply Epinephrine for Pocket Hematoma Reduction. The MAITRE Study.

Pocket hematoma (PH) is a common complication of implantations of cardiac electrophysiological devices with occurring at a particularly high rate in patients on oral anticoagulation or antiplatelet treatment. Different pharmacological agents with hemostatic effect are used to avoid PH. We supposed that the vasoconstrictor effects of epinephrine may reduce bleeding extent and be effective in prevention of PH. Maitre is the first clinical trial conducted with an aim to show the safety and efficacy of epinephrine in PH prophylaxis. We randomized 133 patients to receive either epinephrine or saline solution, which were added to a local anesthetic administered during pacemaker implantation. In cases of diffuse bleeding a method of pocket drainage was effectively used. Results showed that risk of PH was significantly higher in the group receiving epinephrine. We conclude that a local epinephrine effect may lead to a false impression of adequate hemostasis and force a surgeon to refuse from drainage insertion.

Production of lignosulfonate in NSSC-based biorefinery.

The spent liquor (SL) of a neutral sulfite semichemical (NSSC) pulping process contains a considerable amount of lignocelluloses and is treated in wastewater systems. The lignocelluloses, however, can be used for producing value-added products if they are isolated from the SL. In this article, solvent treatment (mixing acetone, ethanol, or isopropyl with SL) was used as a method for isolating lignosulfonate from SL. The maximum lignosulfonate removal was obtained via mixing isopropyl alcohol with SL at the weight ratio of 20/80, room temperature, and 5.7 pH. The results also showed that the molecular weight and anionic charge density of the precipitates were in the range of 5,000-70,000 g/mol and 0.2-1.8 meq/g, respectively. Based on these results, a process was proposed for isolating lignosulfonate from SL and converting the NSSC process to an NSSC-based biorefinery.

How sophisticated should a scoring function be to ensure successful docking, scoring and virtual screening?

To estimate how sophisticated should an empirical scoring function be to ensure successful docking, scoring and virtual screening a new scoring function NScore (naive score) has been developed and tested. NScore is an extremely simple function and has the minimum possible number of parameters; nevertheless, it allows all the main effects determining the ligand-protein interaction to be taken into account. The fundamental difference of NScore from the currently used empirical functions is that all its parameters are selected on the basis of general physical considerations, without any adjustment or training with the use of experimental data on ligand-protein interaction. The results of docking and scoring with the use of NScore in an independent test sets of proteins and ligands have proved to be as good as those yielded by the ICM, GOLD, and Glide software packages, which use sophisticated empirical scoring functions. With respect to some parameters, the results of docking with the use of NScore are even better than those obtained using other functions. Since no training set is used in the development of NScore, this scoring function is indeed versatile in that it does not depend on the specific goal or target. We have performed virtual screening for ten targets and obtained results almost as good as those yielded by the Glide and better than GOLD and DOCK software.