Nevin Manimala

Dalton Trans. 2021 Jul 21. doi: 10.1039/d1dt01754c. Online ahead of print.

ABSTRACT

Computational methods have emerged as a powerful tool to augment traditional experimental molecular catalyst design by providing useful predictions of catalyst performance and decreasing the time needed for catalyst screening. In this perspective, we discuss three approaches for computational molecular catalyst design: (i) the reaction mechanism-based approach that calculates all relevant elementary steps, finds the rate and selectivity determining steps, and ultimately makes predictions on catalyst performance based on kinetic analysis, (ii) the descriptor-based approach where physical/chemical considerations are used to find molecular properties as predictors of catalyst performance, and (iii) the data-driven approach where statistical analysis as well as machine learning (ML) methods are used to obtain relationships between available data/features and catalyst performance. Following an introduction to these approaches, we cover their strengths and weaknesses and highlight some recent key applications. Furthermore, we present an outlook on how the currently applied approaches may evolve in the near future by addressing how recent developments in building automated computational workflows and implementing advanced ML models hold promise for reducing human workload, eliminating human bias, and speeding up computational catalyst design at the same time. Finally, we provide our viewpoint on how some of the challenges associated with the up-and-coming approaches driven by automation and ML may be resolved.

PMID:34286781 | DOI:10.1039/d1dt01754c

Anal Methods. 2021 Jul 21. doi: 10.1039/d1ay00430a. Online ahead of print.

ABSTRACT

High-resolution continuum source graphite furnace molecular absorption spectrometry (HR-CS-GF-MAS) was employed for determining adsorbable organic chlorine (AOCl) in water. Organic chlorine was indirectly quantified by monitoring the molecular absorption of the transient aluminum monochloride molecule (AlCl) around a wavelength of 261.42 nm in a graphite furnace. An aluminum solution was used as the molecular-forming modifier. A zirconium coated graphite furnace, as well as Sr and Ag solutions were applied as modifiers for a maximal enhancement of the absorption signal. The pyrolysis and vaporization temperatures were 600 °C and 2300 °C, respectively. Non-spectral interferences were observed with F, Br, and I at concentrations higher than 6 mg L-1, 50 mg L-1, and 100 mg L-1, respectively. Calibration curves with NaCl, 4-chlorophenol, and trichlorophenol present the same slope and dynamic range, which indicates the chlorine atom specificity of the method. This method was evaluated and validated using synthetic water samples, following the current standard DIN EN ISO 9562:2004 for the determination of the sum parameter adsorbable organic halides (AOX) for water quality. These samples contain 4-chlorophenol as the chlorinated organic standard in an inorganic chloride matrix. Prior to analysis, organic chlorine was extracted from the inorganic matrix via solid-phase extraction with a recovery rate >95%. There were no statistically significant differences observed between measured and known values and for a t-test a confidence level of 95% was achieved. The limits of detection and characteristic mass were found to be 48 and 22 pg, respectively. The calibration curve was linear in the range 0.1-2.5 ng with a correlation coefficient R2 = 0.9986.

PMID:34286717 | DOI:10.1039/d1ay00430a

J Biomol Struct Dyn. 2021 Jul 21:1-19. doi: 10.1080/07391102.2021.1953604. Online ahead of print.

ABSTRACT

Comparative functional analysis of the dynamic interactions between various Betacoronavirus mutant strains and broadly utilized target proteins such as ACE2 and CD26, is crucial for a more complete understanding of zoonotic spillovers of viruses that cause diseases such as COVID-19. Here, we employ machine learning to replicated sets of nanosecond scale GPU accelerated molecular dynamics simulations to statistically compare and classify atom motions of these target proteins in both the presence and absence of different endemic and emergent strains of the viral receptor binding domain (RBD) of the S spike glycoprotein. A multi-agent classifier successfully identified functional binding dynamics that are evolutionarily conserved from bat CoV-HKU4 to human endemic/emergent strains. Conserved dynamics regions of ACE2 involve both the N-terminal helices, as well as a region of more transient dynamics encompassing residues K353, Q325 and a novel motif AAQPFLL 386-92 that appears to coordinate their dynamic interactions with the viral RBD at N501. We also demonstrate that the functional evolution of Betacoronavirus zoonotic spillovers involving ACE2 interaction dynamics are likely pre-adapted from two precise and stable binding sites involving the viral bat progenitor strain’s interaction with CD26 at SAMLI 291-5 and SS 333-334. Our analyses further indicate that the human endemic strains hCoV-HKU1 and hCoV-OC43 have evolved more stable N-terminal helix interactions through enhancement of an interfacing loop region on the viral RBD, whereas the highly transmissible SARS-CoV-2 variants (B.1.1.7, B.1.351 and P.1) have evolved more stable viral binding via more focused interactions between the viral N501 and ACE2 K353 alone.Communicated by Ramaswamy H. Sarma.

PMID:34286673 | DOI:10.1080/07391102.2021.1953604

Scand J Urol. 2021 Jul 21:1-5. doi: 10.1080/21681805.2021.1953579. Online ahead of print.

ABSTRACT

OBJECTIVES: To determine the rate of incisional hernia after surgery for renal cell carcinoma, to compare the rate after open vs minimally invasive surgery and radical nephrectomy vs partial nephrectomy and to identify risk factors for incisional hernia.

MATERIALS AND METHODS: From the Renal Cell Cancer Database Sweden we identified all patients (n = 9,638) diagnosed with renal cell carcinoma in Sweden between January 2005 and November 2015. Of these, 6,417 were included in the analyses to determine comorbidity and subsequent diagnosis of or surgery for incisional hernia.

RESULTS: In all, 6,417 patients underwent surgery for renal cell carcinoma between January 2005 and November 2015, of these 5,216 (81%) underwent open surgery and 1,201 (19%) underwent minimally invasive surgery. Altogether 140 patients were diagnosed with incisional hernia. The cumulative rate of incisional hernia after 5 years was 5.2% (95% confidence interval [CI] = 4.0-6.4%) after open surgery and 2.4% (95% CI = 1.0-3.4%) after minimally invasive surgery (p < 0.05). In Cox proportional hazard analysis, age and left-sided surgery were associated with incisional hernia in the open surgery group (both p < 0.05), whereas in the minimally invasive group, no statistically significant risk factors for incisional hernia were found.

CONCLUSIONS: Open surgery for renal cell carcinoma is associated with a significantly higher risk for developing incisional hernia. If open surgery is the only option, care should be taken when choosing the approach and closing the wound. More studies are needed to find strategies to reduce the risk of abdominal wall complications following open kidney surgery.

PMID:34286660 | DOI:10.1080/21681805.2021.1953579

Ann Hum Biol. 2021 Jul 21:1-24. doi: 10.1080/03014460.2021.1957501. Online ahead of print.

ABSTRACT

BACKGROUND: According to numerous studies from around the world, semen quality seems to have declined dramatically over the last years. However, the data investigated on male fertility status and semen quality in North Africa is limited.

AIM: To investigate on the status of semen quality in North-African men and to understand its variations.

SUBJECTS & METHODS: 20,958 Sperm-analyses (Spermogram – Spermocytogram) of North-African men (19-77 years old) consulting for infertility, performed in a private laboratory of medical analyses (Tunis, Tunisia) over a period of six years (2013 – 2018), were investigated. All patients had at least one year of unprotected intercourse with their partners before the test. Statistical analyses were performed using SPSS 22.0 software for windows.

RESULTS: Libyan men presented a clear decline in all sperm parameters. A continuous decline in sperm morphology quality was shown in Tunisian and Algerian men. Mauritanian men presented a significant increase in sperm vitality with pseudo-stability in the rest of sperm parameters during the whole study period.

CONCLUSION: North-African men presented remarkable decreases of their semen quality over the last decade. This data could confirm possible global common-causes that need to be identified in order to limit their negative impact on sperm quality, and consequently on male-fertility.

PMID:34286659 | DOI:10.1080/03014460.2021.1957501

Vasc Med. 2021 Jul 21:1358863X211025087. doi: 10.1177/1358863X211025087. Online ahead of print.

ABSTRACT

INTRODUCTION: Prior data suggest associations between hearing loss, cardiovascular (CV) risk factors, and CV disease. Whether specific hearing loss patterns, including a strial pattern associated with inner ear vascular disease, are associated with systemic endothelial dysfunction and carotid intima-media thickness (IMT) remains unclear.

METHODS: We evaluated participants without prevalent CVD in the Framingham Offspring Study who underwent formal audiogram testing and brachial and carotid artery ultrasounds. Audiograms were categorized as normal or as belonging to one of four abnormal patterns: cochlear-conductive, low-sloping, sensorineural, or strial. Endothelial function as measured by brachial artery flow-mediated dilation (FMDmm and FMD%). Internal and common intima-media thicknesses (icIMT and ccIMT, respectively) were compared between audiogram patterns.

RESULTS: We studied 1672 participants (mean age 59 years, 57.6% women). The prevalence of each hearing pattern was as follows: 43.7% normal; 20.3% cochlear-conductive; 20.3% sensorineural; 7.7% low-sloping; and 8.0% strial. Strial pattern hearing loss was nearly twice as prevalent (p = 0.001) in those in the highest quartile of ccIMT and nearly 50% higher in those in the highest icIMT quartile (p = 0.04). There were no statistically significant differences between the prevalence of the strial pattern comparing the lowest quartiles of FMDmm and FMD% with the upper three quartiles. Age- and sex-adjusted linear regression models did not show significant associations between the vascular measures and hearing patterns.

CONCLUSION: Abnormal hearing patterns were not significantly associated with impaired brachial FMD and increased carotid IMT after adjusting for age and sex effects, which may reflect age and sex-related distributional differences based on hearing loss pattern.

PMID:34286655 | DOI:10.1177/1358863X211025087

Nutr Cancer. 2021 Jul 21:1-9. doi: 10.1080/01635581.2021.1952457. Online ahead of print.

ABSTRACT

Castration-resistant prostate cancer (CRPC) is a devastating and incurable disease. Combined therapy using conventional anticancer drugs and a proprietary medical nutriment, fermented wheat germ extract (FWGE), also known as Avemar, has been suggested as a treatment for progressing prostate cancer (PCa) patients, who have become resistant to first line hormonal therapy (gonadotropin releasing hormone, GnRH). The primary aim of this study was to test if this combined therapy would slow down disease progression in CRPC patients. We tested the nontoxic, readily available, inexpensive FWGE, together with the conventional treatment, GnRH analogue, in 36 CRPC patients. Although this is a pilot study, with the drawback of a statistically small sample size, some anticancer clinical activity of FWGE could be seen in the CRPC patients, as measured by prostate specific antigen doubling time (PSADT). We found that the intake of GnRH with FWGE for at least 4 months, improved the overall health as well as the quality of life (QOL) in 4 patients (11%) and was instrumental in extending the PSADT in about 17 (out of 26) patients (65.4%), six of whom were significant. Since no mentionable adverse events were noticed, this treatment may permit the postponement of chemotherapy for these patients.

PMID:34286638 | DOI:10.1080/01635581.2021.1952457

Int J Hyperthermia. 2021;38(1):1086-1091. doi: 10.1080/02656736.2021.1941310.

ABSTRACT

BACKGROUND: The survival of children with recurrent hepatoblastoma (RHB) is still unsatisfactory and the treatment for relapsed patients is challenging.

PURPOSE: To compare short-term results between open liver resection (OLR) and percutaneous thermal ablation (TA) in the treatment of RHB and provide evidence to support the treatment options for such patients.

METHODS: A retrospective data of 21 patients with RHB in two Chinese centers were analyzed from January 2013 to May 2019. The baseline indicators and clinical effect of the two groups of children were compared.

RESULTS: There was no statistical difference in baseline indicators between the two groups of children, and complete remission (CR) was achieved after comprehensive treatment. The median follow-up time was 30 months (IQR 38.5 months) in the TA group, and 23 months (IQR 21.7 months) in OLR group (p = .57). The 2-year OS rates were 92.3% in the percutaneous TA group and 87.5% in the OLR group (p = .68, HR = 1.6, 95% confidence interval [CI]: 0.2-12.4). The 2-year EFS rates were 66.7%, in the TA group and 50.0% in the OLR group (p = .51, HR = 0.6, 95% CI: 0.2-2.6). Compared with the OLR group, TA group had shorter operation time (3.5 ± 1.8 vs. 0.5 ± 0.1, p < .001) and postoperative hospitalization time (11.8 ± 3.0 vs. 9.5 ± 6.8 d, p = .045). No major complications occurred in both groups.

CONCLUSIONS: Ultrasound-guided percutaneous TA for RHB is a safe and effect treatment option for children. It has comparable effect with surgery within 2 years after treatment. Particularly, due to its minimally invasive advantage, it needs shorter operation and hospitalization time. Percutaneous ablation may be an alternative minimally invasive treatment for RHB children.

PMID:34286633 | DOI:10.1080/02656736.2021.1941310

Can J Diet Pract Res. 2021 Jul 21:1-7. doi: 10.3148/cjdpr-2021-011. Online ahead of print.

ABSTRACT

Purpose: To describe the energy (E), sodium, saturated fat, sugar, and fibre intakes of a sample of children attending regulated childcare (RCC) in Nova Scotia.Methods: Nutrient analyses from 79 food records were compiled and grouped by intakes in and outside of RCC, age, sex, location of the RCC (urban or rural), and nutrient intake data. Descriptive statistics and independent t tests were conducted.Results: Mean E and macronutrients were within recommended ranges and, for days attending RCC, 45%E was consumed in RCC. Saturated fat intake was 12%E on average. Mean sodium intake exceeded or approached the tolerable upper limit for 3-year olds (1726 mg/day) and 4-5-year olds (1770 mg/day), respectively. Total sugar was 27%E intake and significantly more sugar was consumed outside RCC and by boys compared to girls. Mean daily dietary fibre intake was below recommended levels (15 g/day).Conclusions: On average dietary intakes of children exceeded recommendations for sodium, saturated fat, and sugar with higher intakes outside RCC. The foods provided by RCC have a positive influence on children’s intakes, but given the pervasiveness of sugar and sodium in the food environment and the challenges of feeding children, support is needed for both RCC and families to encourage healthy eating behaviours for positive growth and development.

PMID:34286630 | DOI:10.3148/cjdpr-2021-011

Can J Diet Pract Res. 2021 Jul 21:1-8. doi: 10.3148/cjdpr-2021-017. Online ahead of print.

ABSTRACT

Purpose: The purpose of this paper is to understand Canadian dietitians’ use of the Nutrition Care Process (NCP) and terminology (NCPT) nationally and by province/territory as well as facilitators, barriers, and attitudes regarding the NCP/NCPT.Methods: Canadian dietitians were invited to complete an online survey (SurveyMonkey) on the NCP/NCPT from February to April 2017 through multiple channels. Data were analyzed using descriptive statistics and nonparametric tests.Results: Overall, there were 500 eligible respondents; the analysis focused on dietitians working in clinical care who were familiar with the NCP (n = 420). In total, 87.9% and 77.5% of respondents reported always/frequently using aspects of the NCP and NCPT in their practice, respectively. There were variations in use by province/territory (P < 0.001); use was more frequent in Alberta and Manitoba versus other provinces/territories. A main barrier to implementation was lack of time; main facilitators to implementation were peer support, management support, and required use of the NCP. The prevalence of many facilitators and barriers varied by province (P < 0.05). Attitudes regarding the NCP/NCPT were variable.Conclusions: Overall, most clinical care dietitians reported some type of use of the NCP/NCPT. There were provincial/territorial variations in use, barriers, and facilitators. These findings provide information to develop strategies to enhance use of the NCP/NCPT in Canada.

PMID:34286625 | DOI:10.3148/cjdpr-2021-017