Males and females with first episode psychosis present distinct profiles of social cognition and metacognition.

Deficits in social cognition and metacognition impact the course of psychosis. Sex differences in social cognition and metacognition could explain heterogeneity in psychosis. 174 (58 females) patients with first-episode psychosis completed a clinical, neuropsychological, social cognitive, and metacognitive assessment. Subsequent latent profile analysis split by sex yielded two clusters common to both sexes (a Homogeneous group, 53% and 79.3%, and an Indecisive group, 18.3% and 8.6% of males and females, respectively), a specific male profile characterized by presenting jumping to conclusions (28.7%) and a specific female profile characterized by cognitive biases (12.1%). Males and females in the homogeneous profile seem to have a more benign course of illness. Males with jumping to conclusions had more clinical symptoms and more neuropsychological deficits. Females with cognitive biases were younger and had lower self-esteem. These results suggest that males and females may benefit from specific targeted treatment and highlights the need to consider sex when planning interventions.

Comparison of media and growth conditions for culturing enterohepatic Helicobacter species.

This research aims to compare the culturing conditions for enterohepatic Helicobacter, evaluating culture media, incubation atmosphere and susceptibility to antimicrobials used to generate selective conditions. Four common media for the closely related genus Campylobacter (Columbia, Bolton, Brucella and CCDA agar), as well as the need for hydrogen in the microaerobic incubation atmosphere, were evaluated. Serial dilutions of 13 strains belonging to six species (H. apodemus, H. bilis, H. canicola, H. canis, H. equorum and Helicobacter sp.) were inoculated in each media and incubated at 37°C for 48 to 96 h using CampyGen (OXOID) and gaseous exchange (including hydrogen) in parallel. Columbia or Brucella agars were the most appropriate for culturing EHH (P < 0·05). However, there was no significant difference between the atmospheres evaluated (P = 0·13). In addition, minimal inhibitory concentration for six antibiotics showed that all isolates were resistant to trimethoprim, whereas for the rest of the antibiotics (cephalothin, cefoperazone, cefsulodin, teicoplanin and vancomycin) the inhibition range was between 8 and 64 µg ml- 1 . Our findings suggest that Columbia or Brucella media, regardless of the use of hydrogen, can be used for the EHH isolation. In addition, the concentration of antibiotics included in commercial campylobacteria supplements is suitable for EHH species recovery. SIGNIFICANCE AND IMPACT OF THE STUDY: Enterohepatic Helicobacter (EHH) infections have been associated with several diseases in humans such as acute gastroenteritis, inflammatory bowel disease and hepatobiliary diseases. Although they are frequently detected in clinical samples by molecular methods, only occasionally they are isolated using culture conditions described for the taxonomic related pathogen Campylobacter sp. This is because the optimal conditions for the isolation of EHH have not yet been described, which results in an underestimation of the prevalence and clinical importance of these emerging pathogens. Therefore, this study provides insight for culturing EHH species.

Vascularized humeral periosteal flap to treat lateral humeral condyle nonunion: An anatomical study and report of two successfully-treated pediatric cases.

PURPOSE: Nonunion is a common complication of lateral condyle humeral (LCH) fractures in children. In situ fixation with a screw and bone grafting is the classically-recommended method of treatment. The purpose of this study is to analyze the feasibility of obtaining a vascularized periosteal flap obtained from the lateral humerus and based on the posterior collateral radial vessels (PCRV). Second, to report the results after the application in two pediatric cases. METHODS: Periosteal branches of PCRV were studied in ten upper limbs from fresh human cadavers. Then, two children with LCH nonunion were treated with this flap. RESULTS: The PCRV provided mean of 5.3 anterior periosteal branches (range 4-7) with a mean distance between them of 19.1 mm (range 5-29 mm) and 5.7 posterior periosteal branches (range 3-7) with a mean distance between them of 15.9 mm (range 6-33 mm. PCRV distally anastomosed to the interosseous recurrent artery and the radial recurrent artery, creating a vascular net over the lateral condyle and allowing for the design of a reverse vascularized humeral periosteal flap (VHPF). Abundant periosteal callus and rapid consolidation were achieved in both children. No bone fixation or grafting was necessary. CONCLUSIONS: VHPF might be considered a viable biological surgical option to promote bone healing in LCH nonunions in children, while avoiding the need for bone fixation and the donor morbidity associated with bone grafting.

Randomized control trial to assess the efficacy of metacognitive training compared with a psycho-educational group in people with a recent-onset psychosis.

BACKGROUND: Aims were to assess the efficacy of metacognitive training (MCT) in people with a recent onset of psychosis in terms of symptoms as a primary outcome and metacognitive variables as a secondary outcome. METHOD: A multicenter, randomized, controlled clinical trial was performed. A total of 126 patients were randomized to an MCT or a psycho-educational intervention with cognitive-behavioral elements. The sample was composed of people with a recent onset of psychosis, recruited from nine public centers in Spain. The treatment consisted of eight weekly sessions for both groups. Patients were assessed at three time-points: baseline, post-treatment, and at 6 months follow-up. The evaluator was blinded to the condition of the patient. Symptoms were assessed with the PANSS and metacognition was assessed with a battery of questionnaires of cognitive biases and social cognition. RESULTS: Both MCT and psycho-educational groups had improved symptoms post-treatment and at follow-up, with greater improvements in the MCT group. The MCT group was superior to the psycho-educational group on the Beck Cognitive Insight Scale (BCIS) total (p = 0.026) and self-certainty (p = 0.035) and dependence self-subscale of irrational beliefs, comparing baseline and post-treatment. Moreover, comparing baseline and follow-up, the MCT group was better than the psycho-educational group in self-reflectiveness on the BCIS (p = 0.047), total BCIS (p = 0.045), and intolerance to frustration (p = 0.014). Jumping to Conclusions (JTC) improved more in the MCT group than the psycho-educational group (p = 0.021). Regarding the comparison within each group, Theory of Mind (ToM), Personalizing Bias, and other subscales of irrational beliefs improved in the MCT group but not the psycho-educational group (p < 0.001-0.032). CONCLUSIONS: MCT could be an effective psychological intervention for people with recent onset of psychosis in order to improve cognitive insight, JTC, and tolerance to frustration. It seems that MCT could be useful to improve symptoms, ToM, and personalizing bias.

Global brain asymmetry is increased in schizophrenia and related to avolition.

OBJECTIVE: Schizophrenia may be the result of a failure of the normal lateralization process of the brain. However, whole-brain asymmetry has not been assessed up to date. Here, we propose a novel measure of global brain asymmetry based on the Dice coefficient to quantify similarity between brain hemispheres. METHOD: Global gray and white matter asymmetry was calculated from high-resolution T1 structural images acquired from 24 patients with schizophrenia and 26 healthy controls, age- and sex-matched. Some of the analyses were replicated in a much larger sample (n = 759) obtained from open-access online databases. RESULTS: Patients with schizophrenia had more global gray matter asymmetry than controls. Additionally, increased gray matter asymmetry was associated with avolition, whereas the inverse relationship was found for anxiety at a trend level. These analyses were replicated in a larger sample and confirmed previous results. CONCLUSION: Our findings suggest that global gray matter asymmetry is related to the concept of developmental stability and is a useful indicator of perturbations during neurodevelopment.

Relationship between social cognition and premorbid adjustment in psychosis: a systematic review.

This systematic review provides a comprehensive overview of the association between premorbid adjustment and social cognition in people with psychotic spectrum disorder. Obtaining evidence of this association will facilitate early detection and intervention before the onset of psychosis. Literature searches were conducted in Scopus, PubMed and PsycINFO. Studies were eligible if they included patients with a psychotic disorder or at a high-risk state; social cognition and premorbid adjustment were measured; and the relationship between premorbid adjustment and social cognition was analysed. The authors independently extracted data from all included articles, and discrepancies were resolved through discussion. Literature searches were conducted in Scopus, PubMed and PsycINFO. Studies were eligible if they included patients with a psychotic disorder or at a high-risk state; social cognition and premorbid adjustment were measured; and the relationship between premorbid adjustment and social cognition was analysed. The authors independently extracted data from all included articles, and discrepancies were resolved through discussion. Of 229 studies identified, 23 met the inclusion criteria. Different methods of assessment were used to measure premorbid adjustment, such as the Premorbid Adjustment Scale or premorbid IQ, among others. Social cognition was assessed as a global measure or by domains using different instruments. A total of 16 articles found a relationship between social cognition (or its domains) and premorbid adjustment: general social cognition (n = 3); Theory of Mind (n = 12); Emotional Recognition and Social Knowledge (n = 1). This review shows evidence of a significant relationship between social cognition and premorbid adjustment, specifically between Theory of Mind and premorbid adjustment. Social cognition deficits may already appear in phases prior to the onset of psychosis, so an early individualized intervention with stimulating experiences in people with poor premorbid adjustment can be relevant for prevention. We recommend some future directions, such as carrying out longitudinal studies with people at high-risk of psychosis, a meta-analysis study, broadening the concept of premorbid adjustment, and a consensual assessment of social cognition and premorbid adjustment variables. PROSPERO registration number: CRD42022333886.

External urology consultation quality at a third-level public hospital in Mexico.

INTRODUCTION: Patient satisfaction is the degree of conformity with the healthcare they receive. It is real evidence and one of the most important factors in determining the effectiveness and quality of healthcare systems. OBJECTIVE: To identify the quality of care in the Urology outpatient department of a third-level hospital. MATERIALS AND METHODS: The NHS (National Health Service) 2018 quality of care questionnaire with 11 sections, 133 items, and duration of approximately 25min was randomly administered to 250 patients attending Urology outpatients at a third-level public hospital in Mexico. RESULTS: According to responses, 92% (n=230) knew the reason for the consultation. 64.8% (n=162) had a consultation with the same physician by whom they were initially seen. The longest reported hospital wait time before being seen was more than 2h in 29.6% (n=74). As for consultation time, 212 patients responded and the duration was 11-20min in 52.8% (n=112). Finally, 33.2% (n=83) considered the quality of service to be good. CONCLUSIONS: The use of the NHS 2018 survey in the Urology service at a third-level public hospital in Mexico is feasible, since we managed to obtain a significant and continuous improvement in all its indicators which is satisfactory for all.

Effects of periodontal non-surgical therapy plus azithromycin on glycemic control in patients with diabetes: a randomized clinical trial.

BACKGROUND AND OBJECTIVE: Periodontitis may alter the systemic condition in patients with diabetes and hence interfere with glycemic control. The objective of this study was to determine the quantifiable changes in glycated hemoglobin (HbA1C) after periodontal non-surgical therapy plus azithromycin in a mixed population of patients with poorly controlled diabetes. MATERIALS AND METHODS: One hundred and five patients were randomized to receive non-surgical therapy plus azythromycin (AZ-Sca =33), non-surgical therapy plus placebo (PB-Sca = 37) and supragingival prophylaxis plus azithromycin (AZ-Pro = 35). Glycated hemoglobin, glycemia and periodontal parameters were measured at baseline, 3, 6 and 9 mo after treatment. RESULTS: Periodontal parameters were improved in the AZ-Sca and PB-Sca groups as compared to the AZ-Pro group. A greater reduction in probing depth was observed in the AZ-Sca as compared to the PB-Sca group. Improvement in clinical attachment level was similar between AZ-Sca and PB-Sca groups. A reduction from 8.0% to 7.2% (∆0.8%; p < 0.05) in HbA1C was observed in the AZ-Sca at 9 mo as compared to the PB-Sca group in which the reduction was from 7.9% to 7.6% (∆0.3%). There was no decrease in HbA1C in the AZ-Pro group over time. Mean glycemia values decreased from 195 mg/dL to 159.2 mg/dL (∆35.8 mg/dL; p < 0.05) in the AZ-Sca group whereas a decrease from 194 mg/dL to 174.8 mg/dL (∆19.2 mg/dL) in the PB-Sca group at 9 mo was observed. There were no differences between the AZ-Sca and PB-Sca groups for glycemic parameters. No improvement in glycemic values in the AZ-Pro group was observed. CONCLUSIONS: A modest improvement in glycemic control was detected with a trend towards the use of non-surgical therapy plus AZ as compared to the placebo.

Combination Blockade of the IL6R/STAT-3 Axis with TIGIT and Its Impact on the Functional Activity of NK Cells against Prostate Cancer Cells.

Methods: We analyzed the secretion of cytokines, chemokines, and growth factors in 22Rv1, LNCaP, and DU145 cells. In these cells, we also evaluated the expression of NK ligands, IL6R, STAT-3, and phosporylated STAT-3. In NK-92 cells, we evaluated the effects of Stattic (Stt) and tocilizumab (Tcz) on NK receptors. In addition, we assessed if the disruption of the IL6R/STAT-3 pathway and blockade of TIGIT potentiated the cytotoxicity of NK-92 cells versus DU145 cells. Results: DU145 abundantly secretes M-CSF, VEGF, IL-6, CXCL8, and TGF-ß. Furthermore, the expression of CD155 was found to increase in accordance with aggressiveness and metastatic status in the prostate cancer cells. Stt and Tcz induce a decrease in STAT-3 phosphorylation in the DU145 cells and, in turn, induce an increase of NKp46 and a decrease of TIGIT expression in NK-92 cells. Finally, the disruption of the IL6R/STAT-3 axis in prostate cancer cells and the blocking of TIGIT on NK-92 were observed to increase the cytotoxicity of NK-92 cells against DU145 cells through an increase in sFasL, granzyme A, granzyme B, and granulysin. Conclusions: Our results reveal that the combined use of inhibitors directed against the IL6R/STAT-3 axis and TIGIT enhances the functional activity of NK cells against castration-resistant prostate cancer cells.

Complex interaction between symptoms, social factors, and gender in social functioning in a community-dwelling sample of schizophrenia.

Social functioning (SF) is the ultimate target aimed in treatment plans in schizophrenia, thus it is critical to know what are the factors that determine SF. Gender is a well-established variable influencing SF, yet it is not known how social variables and symptoms interact in schizophrenia patients. Furthermore, it remains unclear whether the interaction between social variables and symptoms is different in men compared to women. Our aim is to test whether social variables are better predictors of SF in community-dwelled individuals with schizophrenia, and whether men and women differ in how symptoms and social variables interact to impact SF. Community-dwelling individuals with schizophrenia (N = 231) were randomly selected from a register. Participants were assessed with symptom measures (PANSS), performance-based social scale (LSP), objective social and demographic variables. Stratification by gender and stepwise multivariate regression analyses by gender were used to find the best-fitting models that predict SF in both gender. Men had poorer SF than women in spite of showing similar symptom scores. On stepwise regression analyses, gender was the main variable explaining SF, with a significant contribution by disorganized and excitatory symptoms. Age of onset made a less marked, yet significant, contribution to explain SF. When the sample was stratified by gender, disorganized symptoms and 'Income' variable entered the model and accounted for a 30.8% of the SF variance in women. On the other hand, positive and disorganized symptoms entered the model and accounted for a 36.1% of the SF variance in men. Community-dwelling men and women with schizophrenia differ in the constellation of variables associated with SF. Symptom scores still account for most of the variance in SF in both genders.

Stroke and cannabis use in patients with no cardiovascular risk factors: a systematic review of case reports. / Ictus y consumo de cannabis en pacientes sin factores de riesgo cardiovascular: revisión sistemática de casos clínicos.

INTRODUCTION: Cannabis and its synthetic analogues are currently the most widely consumed illicit substances worldwide. Multiple alterations have been linked to its use, including cerebrovascular disease (CVD) or stroke, whose association with the substance has been based mainly on the hypothesis of transient vasoconstriction, which explains a large proportion of the cases reported. However, epidemiological studies have not performed an individual analysis of patients without other cardiovascular risk factors, which may limit the estimation of the risk of stroke associated with cannabis use alone. DEVELOPMENT: A systematic literature review was conducted through Medline, EBSCOhost, EMBASE, Lilacs, and Scielo to gather case reports published before 13 May 2016 presenting patients with a diagnosis of CVD or transient ischaemic attack, a history of cannabinoid use, and no other cardiovascular risk factors. Key words such as stroke, cerebrovascular disease, cannabis, and marijuana, among others, were used. A total of 18 case reports were selected from the 566 references found. CONCLUSIONS: There is a wide variety of reports of stroke associated with cannabis use in patients with no other risk factors. Noteworthy findings were presentation at young age and a strong temporal association, which place cannabis use as a potential risk factor for this population in line with the epidemiological and pathophysiological studies in this area.

Total thumb carpometacarpal arthroplasty for failed trapeziometacarpal joint arthrodesis.

Trapeziometacarpal joint arthrodesis is a surgical option for osteoarthritis of the first carpometacarpal joint; however, it has well-known disadvantages such as non-union and reduced mobility. Revision procedures are often not discussed and lack consensus. We are reporting two cases of satisfactory thumb implant arthroplasty for failed trapeziometacarpal joint arthrodesis in order to discuss the surgical technique, its advantages compared with other surgical options and therefore its potential indications.

Persons with first episode psychosis have distinct profiles of social cognition and metacognition.

Subjects with first-episode psychosis experience substantial deficits in social cognition and metacognition. Although previous studies have investigated the role of profiles of individuals in social cognition and metacognition in chronic schizophrenia, profiling subjects with first-episode psychosis in both domains remains to be investigated. We used latent profile analysis to derive profiles of the abilities in 174 persons with first-episode psychosis using the Beck's Cognitive Insight Scale, the Faces Test, the Hinting Task, the Internal, Personal and Situational Attributions Questionnaire, and the Beads Task. Participants received a clinical assessment and a neuropsychological assessment. The best-fitting model was selected according to the Bayesian information criterion (BIC). We assessed the importance of the variables via a classification tree (CART). We derived three clusters with distinct profiles. The first profile (33.3%) comprised individuals with low social cognition. The second profile (60.9%) comprised individuals that had more proneness to present jumping to conclusions. The third profile (5.7%) presented a heterogeneous profile of metacognitive deficits. Persons with lower social cognition presented worse clinical and neuropsychological features than cluster 2 and cluster 3. Cluster 3 presented significantly worst functioning. Our results suggest that individuals with FEP present distinct profiles that concur with specific clinical, neuropsychological, and functional challenges. Each subgroup may benefit from different interventions.

Common and differential dimensions of personal identity between psychosis and depression: The relevance of gender and depressive mood.

Disturbances in personal identity are recognized in psychosis and depression. However, it is unknown whether these disruptions share common processes across clinical groups, or whether there are unique alterations by group or between men and women within each clinical group. To advance on this question, we compared personal identity dimensions in psychosis and depression and investigated the effects of gender and depressive mood. This study assessed dimensions of personal identity using the repertory grid technique among 85 outpatients with psychosis, 85 outpatients with depressive disorders and 85 healthy controls who were matched by age. Data regarding depressive mood and general functioning was also collected. Results showed that self-discrepancies were higher in psychosis and depression than in controls, and were associated with depressive mood. Interpersonal dichotomous thinking was more prevalent in women in both clinical groups. Women with psychosis showed higher ideal-others discrepancy and had a more complex structure of personal identity than their male counterparts. To conclude, alterations in self-ideal and self-others discrepancies may be transdiagnostic dimensions related to depressive mood. Interpersonal dichotomous thinking may also be a common dimensional characteristic in psychosis and depression but more specific to women. Finally, critical views of others and a higher complexity of personal identity may be more specific to women than men with psychosis. Our results are consistent with other studies pointing to the need for person-focused treatments promoting the recovery of a full sense of personal identity, rather than just focusing on specific thoughts and feelings.

Replication of viral RNA: RNA synthetase from Escherichia coli infected with phage MS2 or Qb.

An RNA synthetase is formed in Escherichia coli after infection with bacteriophages containing RNA. Specific annealing techniques revealed that, from the very outset of the reaction in vitro, the partially purified enzyme-template complex synthesizes parental-type plus strands, namely, MS2-RNA when isolated from cells infected with MS2 phage and Q(beta)-RNA in the case of cells infected with Q(beta) phage. This is in contrast to the situation found with Q(beta) replicase primed with Q(beta)-RNA, where the initial product is the complementary strand.

Reasons and outcomes of olanzapine dose adjustments in the outpatient treatment of schizophrenia.

INTRODUCTION: Antipsychotic treatment dose adjustments may influence treatment outcomes in patients with schizophrenia. METHODS: We analysed data from 4,247 outpatients with schizophrenia who started olanzapine monotherapy in the 3-year, prospective, observational SOHO study to determine factors associated with olanzapine dose adjustments and how these impact on treatment effectiveness and tolerability. RESULTS: Regression analyses showed an association between changes in the Clinical Global Impression (CGI) and olanzapine dose changes: patients with a lack of effectiveness were more likely to have their dose increased, whereas patients with good treatment response were more likely to have a dose decrease. Improvement in tardive dyskinesia was associated with dose increase or no change (p=0.034) and worsening of sexual problems was associated with dose decrease (p=0.001). Conversely, an increase in olanzapine dose was associated with subsequent clinical improvement (CGI), but dose adjustment had no significant effects on tolerability outcomes. DISCUSSION: These results indicate that psychiatrists tend to modify olanzapine dose according to treatment response. Dose increases seem to be associated with a better response to treatment and not with a worsening of side-effects.

Facial emotion recognition in neurological disorders: a narrative review. / Reconocimiento facial de emociones en trastornos neurologicos: una revision narrativa.

Facial emotion recognition refers to a person's interpretation of facial features of another to identify a particular emotional state. It is essential in human evolution and encompasses distinct neural networks. Facial emotion recognition is altered in most neurodegenerative diseases, but literature just focus on single neurological pathologies or limited comparison with psychiatric pathologies. It is unknown if a common pattern of affection through pathologies exists or if facial emotion recognition changes according to the underlying pathology. This review discusses its development in healthy population, synthesizes facial emotion recognition studies regarding most common neurological diseases, as well as most relevant findings in neuroimaging and current treatments. Facial emotion recognition, especially negative emotions, is altered in all described neurodegenerative diseases and could constitutes an early marker of cognitive deterioration.

TITLE: Reconocimiento facial de emociones en trastornos neurologicos: una revision narrativa.El reconocimiento facial de emociones hace referencia a la interpretacion de una persona sobre los rasgos faciales de otra para identificar un determinado estado emocional. Es esencial en la evolucion humana y abarca distintas redes neuronales. A pesar de que el reconocimiento facial de emociones se ve alterado en la mayoria de las enfermedades neurodegenerativas, la bibliografia solo se centra en patologias neurologicas individuales o en limitadas comparaciones con patologias psiquiatricas. Se desconoce si existe un patron comun de alteracion entre las patologias o si el reconocimiento facial de emociones cambia segun el trastorno subyacente. Esta revision describe su desarrollo en poblacion sana y sintetiza los estudios de reconocimiento facial de emociones en relacion con las enfermedades neurologicas mas comunes, asi como los hallazgos mas relevantes de neuroimagen y los tratamientos actuales. El reconocimiento facial de emociones, especialmente en emociones negativas, esta alterado en todas las enfermedades neurodegenerativas descritas y podria constituir en algunos casos un marcador temprano de deterioro cognitivo.

Predictors of the course of illness in outpatients with schizophrenia: a prospective three year study.

The course of schizophrenia includes a combination of periods of remission and relapse. Previous studies focused on simple dichotomous outcomes and did not take into account the complexity of the course. Using data from a large 3-year follow-up study of schizophrenia, we described the different courses of schizophrenia. Of the 5950 patients with complete 3-year data, 38.7% never achieved remission (prolonged course), 15.7% achieved remission but relapsed and 45.7% achieved and maintained remission (persistent remission). Females, patients with better social functioning at baseline (living independently, in paid employment, socially active or having a spouse or partner) and with a shorter duration of illness had a more favourable course. Patients prescribed risperidone, quetiapine or depot typicals at the baseline visit were more likely to have a prolonged course than patients who started olanzapine. The results show that description of the long-term outcome of schizophrenia cannot be summarized with just one outcome variable.

Understanding the pathophysiology of hyperglycemia-associated chorea-ballism: a systematic review of positron emission tomography findings.

Hyperglycemia-associated chorea-ballism (HCB) is an infrequent neurological syndrome whose pathophysiology remains poorly understood. Positron emission tomography (PET) studies have offered valuable information regarding regional glucose metabolism. The studies included were published between 1980-2017 and reported demographic, clinical, laboratory and imaging data from patients with HCB in whom a PET scan had been performed. Eleven patients were evaluated (women 82%, Asian origin 91%, mean age 71 years). The main findings were an increase in glucose metabolism at the contralateral motor cortex related to recent episodes of hemiballism-hemichorea in 2 patients, and an altered metabolism in the affected basal ganglia in all of them: decreased in 10 patients (91%) and increased in 1 (9%). However during the acute period the patients showed only an increased metabolism, or even no changes. Contrary to what has previously been suggested in a metabolic failure hypothesis, changes in glucose metabolism in the basal ganglia may not be a key factor in the pathogenesis of HCB, and may potentially be a direct result of histological changes such as cellular ischemia and gliosis related to HCB development.

QSAR, DFT and molecular modeling studies of peptides from HIV-1 to describe their recognition properties by MHC-I.

Human immunodeficiency virus type-1 (HIV-1) has infected more than 40 million people around the world. HIV-1 treatment still has several side effects, and the development of a vaccine, which is another potential option for decreasing human infections, has faced challenges. This work presents a computational study that includes a quantitative structure activity relationship(QSAR) using density functional theory(DFT) for reported peptides to identify the principal quantum mechanics descriptors related to peptide activity. In addition, the molecular recognition properties of these peptides are explored on major histocompatibility complex I (MHC-I) through docking and molecular dynamics (MD) simulations accompanied by the Molecular Mechanics Generalized Born Surface Area (MMGBSA) approach for correlating peptide activity reported elsewhere vs. theoretical peptide affinity. The results show that the carboxylic acid and hydroxyl groups are chemical moieties that have an inverse relationship with biological activity. The number of sulfides, pyrroles and imidazoles from the peptide structure are directly related to biological activity. In addition, the HOMO orbital energy values of the total absolute charge and the Ghose-Crippen molar refractivity of peptides are descriptors directly related to the activity and affinity on MHC-I. Docking and MD simulation studies accompanied by an MMGBSA analysis show that the binding free energy without considering the entropic contribution is energetically favorable for all the complexes. Furthermore, good peptide interaction with the most affinity is evaluated experimentally for three proteins. Overall, this study shows that the combination of quantum mechanics descriptors and molecular modeling studies could help describe the immunogenic properties of peptides from HIV-1.