Category: 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

Echocardiography. 2021 Jul 19. doi: 10.1111/echo.15160. Online ahead of print.

ABSTRACT

BACKGROUND: Coronavirus 2019 (COVID-19) causes morbidity and mortality in an increasing number of people worldwide. Although it mainly affects the respiratory system, it influences all organs, including the heart. It is associated with a broad spectrum of widespread cardiovascular problems ranging from mild myocardial injury to fulminant myocarditis. We aimed to evaluate the presence and prevalence of cardiac involvement in asymptomatic or symptomatic patients after they recovered from COVID 19 infection.

METHODS: A total of 100 consecutive patients with COVID-19 proven by reverse transcription polymerase chain reaction (RT-PCR), under 40 years of age and without any known additional chronic diseases were analyzed retrospectively for cardiac magnetic resonance (CMR) results and symptoms.

RESULTS: Cardiac involvement was detected in 49 out of 100 patients on CMR imaging. In the cardiac involvement group, the number of patients with chest pain and/or dyspnea was 41 (84%), which was statistically significant (p = 0.001). Twenty-four patients (47%) in the without cardiac involvement group were asymptomatic and this was also statistically significant (p = 0.001). LV ejection fraction was statistically significantly lower in the group with cardiac involvement (61% vs 66%, p = 0.001). LV stroke volume and tricuspid annular plane systolic excursion (TAPSE) were statistically significantly lower in patients with cardiac involvement (p = 0.028 and p = 0.019, respectively).

CONCLUSION: Based on single center experience, myocardial involvement is common in symptomatic patients after COVID-19. More studies are needed for long-term side effects and clinical results in these patients.

PMID:34286876 | DOI:10.1111/echo.15160

Addiction. 2021 Jul 19. doi: 10.1111/add.15642. Online ahead of print.

ABSTRACT

BACKGROUND AND AIMS: Money is central to psychological definitions of gambling, but contemporary accounts are ambiguous regarding the role of financial motives in disordered gambling. The aims of the current research were to obtain meta-analytic weighted effect sizes for zero-order associations of financial motives against gambling frequency and level of problem gambling, as well as partial associations after controlling for other motives (e.g., coping).

METHODS: A meta-analysis of the literature through February 2021 was undertaken. Studies were identified from multiple sources (e.g., database search, other researchers). PRISMA standards were followed when screening identified records and extracting relevant data. The data analytic plan was pre-registered. We included 44 cross-sectional studies that involved student, community, and clinical samples of people who gamble (sample sizes ranged from 22 to 5,666), using validated self-report measures of financial gambling motives alongside measures of either gambling frequency and/or problem gambling.

RESULTS: Financial gambling motives were positively associated with gambling frequency, r = .29, [.21, .37], N= 22,738 and level of problem gambling, r = .35, [.31, .38], N = 38,204 with moderate effect sizes. Partial associations after controlling for overlapping variance with other gambling motives were also positive (gambling frequency: β = .14, [.05, .22], N = 13,844; level of problem gambling: β = .18, [.13, .22], N = 28,146), with small-to-moderate effect sizes. Effect sizes were heterogeneous and the extent of heterogeneity was high. Analyses of the zero-order association involving gambling frequency indicated that gambling motives measure (greater for Gambling Motives Questionnaire-Financial) and sample mean age (greater for younger samples) were moderators. No other moderators were statistically significant.

CONCLUSIONS: Financial gambling motives appear to be reliably and positively associated with both gambling frequency and level of problem gambling.

PMID:34286879 | DOI:10.1111/add.15642

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

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

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

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

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

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