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1.
J Environ Manage ; 366: 121759, 2024 Jul 08.
Artigo em Inglês | MEDLINE | ID: mdl-38981257

RESUMO

The significance of integrating agricultural by-products such as paddy husk ash (PHA) and potato peels with organic fertilizers lies in enhancing soil fertility, increasing crop yields, and reducing reliance on traditional organic fertilizers like farmyard manure (FYM) or compost alone. Grounded in sustainable agriculture and nutrient management frameworks, this study examines the impact of diverse formulations derived from agricultural waste on productivity, nutrient efficiency, and profitability in a pigeon pea-vegetable mustard-okra cropping system. A two-year field experiment (2020-2022) at ICAR-IARI, New Delhi tested seven nutrient sources viz., (T1) control, (T2) 100% RDN through FYM, (T3) 100% RDN through improved RRC, (T4) 100% RDN through PHA based formulation, (T5) 75% RDN through PHA based formulation, (T6) 100% RDN through PPC based formulation and (T7) 75% RDN through PPC based formulation that were tested in RBD and replicated thrice. Treatment T4 had significant effect on seed yield of pigeon pea (1.89 ± 0.09 and 1.97 ± 0.12 t ha-1), leaf yield of vegetable mustard (81.57 ± 4.59 and 82.97 ± 4.17 t ha-1), and fruit yield of okra (13.54 ± 0.82 and 13.78 ± 0.81 t ha-1) grown in rotation, followed by treatment T6 and T2 during both the years respectively over control. Enhanced system uptake of N, P and K along with system gross and net returns in T4, showed increases of 78.9%, 83.8%, 72.4%, 54.4% and 56.8% in the first year and 77.5%, 80.8%, 77.7%, 54.8% and 57.4% in the second year, respectively, over control. Treatment T4 significantly improved apparent recovery by 66.3% and 69.2% in pigeon pea, 64.7% and 47.9% in vegetable mustard, and 72.7% and 79.4% in okra over T3, averaged across two years. Based on the above findings, (T4) 100% RDN through PHA-based formulation, and (T6) 100% RDN through PPC-based formulation can be recommended for areas with a shortage of FYM but availability of rice husk ash/potato peels for sustainable agricultural wastes and improved sustainability.

2.
Mol Biol Rep ; 51(1): 735, 2024 Jun 14.
Artigo em Inglês | MEDLINE | ID: mdl-38874770

RESUMO

BACKGROUND: Pomegranate (Punica granatum L.) is a tropical fruit crop of pharma-nutritional importance. However, it faces farming challenges due to pests and diseases, particularly bacterial blight and wilt. Developing resistant cultivars is crucial for sustainable pomegranate cultivation, and understanding resistance's genetic basis is essential. METHODS AND RESULTS: We used an extensive resistance gene analogues (RGA) prediction tool to identify 958 RGAs, classified into Nucleotide Binding Site-leucine-rich repeat (NBS-LRR) proteins, receptor-like kinases (RLKs), receptor-like proteins (RLPs), Transmembrane coiled-coil (TM-CC), and nine non-canonical RGAs. RGAs were distributed across all eight chromosomes, with chromosome 02 containing the most RGAs (161), and chromosome 08 having the highest density (4.42 RGA/Mb). NBS-LRR genes were predominantly present on chromosomes 08 and 02, whereas RLKs and RLPs were primarily located on chromosomes 04 and 07. Gene ontology analysis revealed that 475 RGAs were associated with defence against various biotic stresses. Using RNAseq, we identified 120 differentially expressed RGAs, with RLKs (74) being prominent among the differentially expressed genes. CONCLUSION: The discovery of these RGAs is a significant step towards breeding pomegranates for pest and disease resistance. The differentially expressed RLKs hold promise for developing resistant cultivars against bacterial blight, thereby contributing to the sustainability of pomegranate cultivation.


Assuntos
Resistência à Doença , Doenças das Plantas , Proteínas de Plantas , Punica granatum , Transcriptoma , Resistência à Doença/genética , Doenças das Plantas/microbiologia , Doenças das Plantas/genética , Punica granatum/genética , Transcriptoma/genética , Proteínas de Plantas/genética , Proteínas de Plantas/metabolismo , Genoma de Planta , Regulação da Expressão Gênica de Plantas , Perfilação da Expressão Gênica/métodos , Xanthomonas/patogenicidade
3.
Int J Soc Psychiatry ; : 207640241248609, 2024 May 16.
Artigo em Inglês | MEDLINE | ID: mdl-38752433

RESUMO

BACKGROUND: A substantial proportion of persons with psychosis (PWP) remain untreated in the community across the world. Factors that preclude them from accessing psychiatric treatment are poorly studied. In this study, we explored the factors that prevented persons with schizophrenia and their caregivers from accessing psychiatric treatment using an interview schedule specifically developed for this purpose. METHODS: We identified individuals with schizophrenia and related disorders who had never accessed psychiatric treatment. We interviewed 67 such individuals and their family members using a validated tool, the Schedule of Factors Influencing Access to Treatment (SOFIAc) and analysed the data using descriptive statistics. RESULTS: The M (SD) number of factors reported to preclude individuals with psychosis and families from seeking psychiatric treatment was 10 (3.32). No PWP/family reported any single factor as the sole reason for not accessing treatment. Distance to the nearest psychiatric centre (97%), PWP's/family members' knowledge and attitude towards symptoms of psychosis and treatment (92.5%), financial problems (91%), lack of insight and active resistance to efforts towards treatment (86.6%), lack of support from the family (83.6%) and family issues and dynamics (79.1%) were reported to be the commonest factors that precluded them from accessing psychiatric treatment. CONCLUSIONS: The reason for individuals with psychosis and their family members not accessing psychiatric treatment was invariably multifactorial, involving, on average, 10 factors. Programmes that target the reduction of the treatment gap should be cognizant of the multifactorial nature of the challenge of reaching psychiatric treatment for persons with psychoses.

4.
Heliyon ; 10(7): e28765, 2024 Apr 15.
Artigo em Inglês | MEDLINE | ID: mdl-38586349

RESUMO

The implementation of integrated potassium management presents a viable approach for augmenting plant growth, yield, and nutrient uptake while enhancing soil nutrient availability. A field experiment was executed during the rabi season of 2020, employing a randomized complete block design encompassing eight treatments involving standard (100%) and reduced (75% and 50%) rates of the recommended dose of potassium (RDK) administered through muriate of potash (MOP). Treatments included variations in the incorporation/exclusion of plant growth-promoting rhizobacteria (PGPR), farmyard manure (FYM) at 25% of potassium recommendation, and foliar application of nano potash. The use of 100% RDK +25% K augmentation through FYM + PGPR and nano K fertilizer spray at 25 and 40 DAS (T8) exhibited significant enhancements in green fodder yield (64.0 ± 2.2 t ha-1) over control with no potassium application (47.3 ± 3.7 t ha-1) and found at par with and 75% RDK + 25% K augmentation through FYM + PGPR and nano K fertilizer spray at 25 and 40 DAS (T7). These treatments yielded maximum percent increase for plant height (34.9%), leaf count (38.5%), leaf dimensions (28.8-31.5%), stem girth (25.84%), root volume (27.0%), and root length (37.64%), observed at the harvest stage compared to control (T1-no potassium application). The treatment T8 was on par with T7 and recorded highest uptake of macro (N, P, and K) and micro (Zn, Fe, Cu, and Mn) nutrients. While soil parameters such as available nitrogen and potassium levels were notably increased through the application of treatment T7 across various treatment combinations and found significantly superiority over treatment T8. Multivariate analysis also highlighted treatment T7 is more efficient in maintaining sustainability. Hence, based on the present findings it can be concluded that application of 75% RDK +25% K augmentation through FYM + PGPR and nano K fertilizer spray at 25 and 40 DAS (T7) can be recommended for achieving enhanced productivity and soil fertility improvement within agricultural systems.

5.
Urologia ; 91(2): 243-248, 2024 May.
Artigo em Inglês | MEDLINE | ID: mdl-38497528

RESUMO

INTRODUCTION: Urogenital fistula is a physically, socially and psychologically devastating condition for the patient. In developed countries, these fistulae are typically related to gynecological surgery, pelvic pathology like malignancy or post radiation therapy. In contrast, classical teaching is that urogenital fistulae in the developing countries like India are usually associated with prolonged labor and obstetric complications. This retrospective study conducted at a tertiary care health Institute shows a paradigm shift in epidemiology, etiology and management of genitourinary fistulae in India in recent times. METHODS: This retrospective study included patients undergoing surgical repair for various genitourinary fistulae at our institute from 2016 to 2022. Epidemiology, etiology, site, size and number of fistulae, clinical presentation, and management records of these patients were recorded and reviewed retrospectively. RESULTS: In our study, the mean age of the patients was 38.4 ± 10.2 years. Vesicovaginal Fistula (VVF) was found to be most common fistula in the study population (87.5%) followed by vesicouterine (7.1%) and urethrovaginal fistula (5.4%). The causes of genitourinary fistula were iatrogenic (73.2%), carcinoma of cervix (16.1%), obstructed prolonged labor (7.1%), and genitourinary tuberculosis (3.57%). Among the 48 vesicovaginal fistulas that underwent surgery, 45.8% were treated using a transvaginal approach, 29.2% were managed through a laparoscopic transabdominal repair, and 25% were addressed using a robotic approach. Recurrence occurred in 7.1% of the operated patients. CONCLUSION: Enhanced healthcare services in the country have contributed to a decrease in the incidence of obstructed labor, subsequently reducing related injuries. Iatrogenic injuries resulting from gynecological surgeries and carcinoma cervix have given rise to more complex fistulas, necessitating the implementation of advanced treatment strategies.


Assuntos
Centros de Atenção Terciária , Fístula Vesicovaginal , Humanos , Feminino , Estudos Retrospectivos , Adulto , Fístula Vesicovaginal/epidemiologia , Fístula Vesicovaginal/etiologia , Pessoa de Meia-Idade , Fístula Urinária/epidemiologia , Fístula Urinária/etiologia , Fístula Urinária/terapia , Índia/epidemiologia , Fístula Vaginal/epidemiologia , Fístula Vaginal/etiologia , Fístula Vaginal/terapia , Doenças Uretrais/epidemiologia , Doenças Uretrais/etiologia , Doenças Uretrais/terapia , Masculino
7.
Int J Soc Psychiatry ; 70(1): 13-22, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-37387462

RESUMO

BACKGROUND: Employment has a therapeutic impact, enhances community integration and improves the quality of life of persons with mental illness (PwMI). Vocational rehabilitation (VR) models must be sensitive to existing needs and resources. Several VR models have been tested in high income countries. Mapping different VR models in India would help both practitioners and policymakers. AIM: The study aimed to comprehensively review VR models tested among PwMI in India. METHODS: We adhered to the Preferred Reporting Items for Systematic Reviews extension for Scoping Reviews. We included interventional studies, case studies and grey literature carried out for the VR of PwMI in India. The search was done in PubMed, PsychInfo, worldwide science and Web of Science. Google Scholar was used to supplement the search. A Boolean search using MeSH terms was carried out for the period January 2000 to December 2022. RESULTS: A total of twelve studies (one feasibility study, four case studies, four institute-based intervention studies and two studies reporting NGOs' role) were included in the final synthesis. The studies included in the review were either quasi-experimental studies or case based. Types of VR included supported employment or place and train or train and place models, case management and prevocational skills training. CONCLUSION: Limited studies exist on VR in PwMI from India. Most studies assessed a restricted set of outcomes. The experiences of NGOs should be published so that practical challenges can be understood. There is a need for public-private partnerships in designing and testing services and should involve all the stakeholders.


Assuntos
Readaptação ao Emprego , Transtornos Mentais , Humanos , Reabilitação Vocacional , Qualidade de Vida , Transtornos Mentais/reabilitação , Índia
8.
ACS Appl Mater Interfaces ; 16(1): 1370-1379, 2024 Jan 10.
Artigo em Inglês | MEDLINE | ID: mdl-38117479

RESUMO

The extracellular matrix (ECM) is the fundamental acellular element of human tissues, providing their mechanical structure while delivering biomechanical and biochemical signals to cells. Three-dimensional (3D) tissue models commonly use hydrogels to recreate the ECM in vitro and support the growth of cells as organoids and spheroids. Collagen-nanocellulose (COL-NC) hydrogels rely on the blending of both polymers to design matrices with tailorable physical properties. Despite the promising application of these biomaterials in 3D tissue models, the architecture and network organization of COL-NC remain unclear. Here, we investigate the structural effects of incorporating NC fibers into COL hydrogels by small-angle neutron scattering (SANS) and ultra-SANS (USANS). The critical hierarchical structure parameters of fiber dimensions, interfiber distance, and coassembled open structures of NC and COL in the absence and presence of cells were determined. We found that NC expanded and increased the homogeneity in the COL network without affecting the inherent fiber properties of both polymers. Cells cultured as spheroids in COL-NC remodeled the hydrogel network without a significant impact on its architecture. Our study reveals the polymer organization of COL-NC hydrogels and demonstrates SANS and USANS as exceptional techniques to reveal nano- and micron-scale details on polymer organization, which leads to a better understanding of the structural properties of hydrogels to engineer novel ECMs.


Assuntos
Matriz Extracelular , Hidrogéis , Humanos , Hidrogéis/química , Matriz Extracelular/química , Colágeno/química , Organoides
9.
Indian J Pharmacol ; 55(5): 293-298, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-37929407

RESUMO

INTRODUCTION: Escitalopram, fluoxetine, and amitriptyline are the drugs commonly used in the treatment of depression. The pharmacoeconomic evaluation of these drugs becomes relevant as they are prescribed for a long period of time, and depression causes a significant economic burden. The cost-minimization study would contribute to bringing down the annual treatment costs, leading to better medication adherence and ultimately better patient outcomes. MATERIALS AND METHODS: All drug prices are mentioned in Indian National Rupee (INR). All expenses are based on 2022 pricing. No cost discounting was used because all expenditures were calculated over a year. We considered hypothetical scenarios where the patient was prescribed the lowest possible dose for depression, an equivalent antidepressant dose, a defined daily dose, and the maximum acceptable therapeutic dose for depression. RESULTS: Annual average treatment costs of amitriptyline, escitalopram, and fluoxetine in patients with depression at baseline with equivalent dosing as mono-drug therapy were 2765.53, 2914.78, and 1422.72 rupees (INR), respectively. Savings were high when the patient was shifted to fluoxetine from either escitalopram or amitriptyline. The savings from switching to fluoxetine were 50.66% and 56.42% from escitalopram and amitriptyline, respectively. CONCLUSION: The choice of an antidepressant depends on multiple aspects, among which the cost of treatment plays a crucial role. Among the drugs compared, fluoxetine seems to offer greater value for money. The study emphasizes that selective serotonin reuptake inhibitors are the most commonly prescribed antidepressants not only because of their favorable pharmacological profile but also because of their affordability.


Assuntos
Amitriptilina , Fluoxetina , Humanos , Fluoxetina/uso terapêutico , Amitriptilina/uso terapêutico , Escitalopram , Depressão/tratamento farmacológico , Antidepressivos/uso terapêutico , Custos de Cuidados de Saúde
10.
Indian J Crit Care Med ; 27(10): 776-777, 2023 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-37908422

RESUMO

How to cite this article: Chouhan VS. Job Satisfaction and Occupational Burnout among Healthcare Professionals during the COVID-19 Pandemic: A Mixed-method Approach. Indian J Crit Care Med 2023;27(10):776-777.

11.
ChemMedChem ; 18(24): e202300328, 2023 12 14.
Artigo em Inglês | MEDLINE | ID: mdl-37874976

RESUMO

Antimicrobial resistance (AMR) interferes with the effective treatment of infections and increases the risk of microbial spread and infection-related illness and death. The synergistic activities of combinations of antimicrobial compounds offer satisfactory approaches to some extent. Structurally diverse naphthoquinones (NQs) including menadione (-CH3 group at C2) exhibit substantial antimicrobial activities against multidrug-resistant (MDR) pathogens. We explored the combinations of menadione with antibiotic ciprofloxacin or ampicillin against Staphylococcus aureus and its biofilms. We found an additive (0.590 %) were also observed. However, preformed biofilms were not affected. Dent formation was also evident in S. aureus treated with the test compounds. The structure-function relationship (SFR) of NQs was used to determine and predict their activity pattern against pathogens. Analysis of 10 structurally distinct NQs revealed that the compounds with -Cl, -Br, -CH3 , or -OH groups displayed the lowest MICs (32-256 µg/mL). Furthermore, 1,4-NQs possessing a halogen or -CH3 moiety showed elevated ROS activity, whereas molecules with an -OH group affected cell integrity. Improved activity of antimicrobial combinations and SFR approaches are significant in antimicrobial therapies.


Assuntos
Staphylococcus aureus Resistente à Meticilina , Naftoquinonas , Infecções Estafilocócicas , Humanos , Antibacterianos/farmacologia , Staphylococcus aureus , Vitamina K 3/farmacologia , Naftoquinonas/farmacologia , Espécies Reativas de Oxigênio , Ampicilina/farmacologia , Ciprofloxacina/farmacologia , Testes de Sensibilidade Microbiana , Biofilmes
12.
J Colloid Interface Sci ; 652(Pt B): 1609-1619, 2023 Dec 15.
Artigo em Inglês | MEDLINE | ID: mdl-37666193

RESUMO

HYPOTHESIS: Poly(N-isopropylacrylamide) [PNIPAM]-grafted cellulose nanofibers (CNFs) are new thermo-responsive hydrogels which can be used for a wide range of applications. Currently, there is no clear understanding of the precise mechanism by which CNFs and PNIPAM interact together. Here, we hypothesize that the physical crosslinking of grafted PNIPAM on CNF inhibits the free movement of individual CNF, which increases the gel strength while sustaining its thermo-responsive properties. EXPERIMENTS: The thermo-responsive behaviour of PNIPAM-grafted CNFs (PNIPAM-g-CNFs), synthesized via silver-catalyzed decarboxylative radical polymerization, and PNIPAM-blended CNFs (PNIPAM-b-CNFs) was studied. Small angle neutron scattering (SANS) combined with Ultra-SANS (USANS) revealed the nano to microscale conformation changes of these polymer hybrids as a function of temperature. The effect of temperature on the optical and viscoelastic properties of hydrogels was also investigated. FINDINGS: Grafting PNIPAM from CNFs shifted the lower critical solution temperature (LCST) from 32 °C to 36 °C. Below LCST, the PNIPAM chains in PNIPAM-g-CNF sustain an open conformation and poor interaction with CNF, and exhibit water-like behaviour. At and above LCST, the PNIPAM chains change conformation to entangle and aggregate nearby CNFs. Large voids are formed in solution between the aggregated PNIPAM-CNF walls. In comparison, PNIPAM-b-CNF sustains liquid-like behaviour below LCST. At and above LCST, the blended PNIPAM phase separates from CNF to form large aggregates which do not affect CNF network and thus PNIPAM-b-CNF demonstrates low viscosity. Understanding of temperature-dependent conformation of PNIPAM-g-CNFs engineer thermo-responsive hydrogels for biomedical and functional applications.

13.
J Colloid Interface Sci ; 650(Pt B): 1064-1072, 2023 Nov 15.
Artigo em Inglês | MEDLINE | ID: mdl-37459730

RESUMO

HYPOTHESIS: The iridescent optical properties of films made of cellulose nanocrystals (CNC) are controlled by the pitch and range of the chiral nematic structures. These are further tuned with the addition of electrolyte. EXPERIMENTS: Electrolyte type, valency and concentration were varied. The bulk CNC suspension properties were investigated by combining rheology, polarised optical photography and microscopy, while the spacing between crystals was determined using SAXS. FINDINGS: The addition of electrolyte to a CNC suspension containing chiral nematic structures first causes the nematic pitch to increase indicating the suspension has a weaker structure. Further increases in electrolyte concentration cause aggregation and complete breakdown of the chiral nematic structures. The univalent species cause larger changes to the chiral nematic structure with the onset and magnitude of structure breakdown occurring at lower ionic strengths compared with the divalent species. Cation size influences the chiral nematic structure with the order of influence being K+ > Na+ ≈ Ca2+ > Mg2+, which corresponds from the largest to smallest cation. This work demonstrates that both ion valency, concentration and species play a significant role in controlling the chiral nematic structures of CNC suspensions and will be a vital step in the development of CNC liquid crystals, optical materials and sensors.

14.
Front Microbiol ; 14: 1196101, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-37465020

RESUMO

Population explosions, environmental deprivation, and industrial expansion led to an imbalanced agricultural system. Non-judicial uses of agrochemicals have decreased agrodiversity, degraded agroecosystems, and increased the cost of farming. In this scenario, a sustainable agriculture system could play a crucial role; however, it needs rigorous study to understand the biological interfaces within agroecosystems. Among the various biological components with respect to agriculture, mycorrhizae could be a potential candidate. Most agricultural crops are symbiotic with arbuscular mycorrhizal fungi (AMF). In this study, beetroot has been chose to study the effect of different AMFs on various parameters such as morphological traits, biochemical attributes, and gene expression analysis (ALDH7B4 and ALDH3I1). The AMF Gm-Funneliformis mosseae (Glomus mosseae), Acaulospora laevis, and GG-Gigaspora gigantean were taken as treatments to study the effect on the above-mentioned parameters in beetroot. We observed that among all the possible combinations of mycorrhizae, Gm+Al+GG performed best, and the Al-alone treatment was found to be a poor performer with respect to all the studied parameters. This study concluded that the more the combinations of mycorrhizae, the better the results will be. However, the phenomenon depends on the receptivity, infectivity, and past nutrient profile of the soil.

15.
Indian J Psychol Med ; 45(1): 59-64, 2023 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-36778616

RESUMO

Background: Dealing with trauma has always been challenging for people from all walks of life. Moreover, traumas like Motor Vehicle Accidents (MVA) are sudden and can be life-threatening, which further raises the concern and thus requires healthy adaptation. Considering the lack of data on the coping strategies of accident survivors in India, this study was undertaken to assess the coping strategies adopted by MVA survivors. Methods: Cross-sectional survey was conducted at tertiary care institution in Uttarakhand (India) during 2019-2020. A total of 250 MVA survivors were selected through total enumerative sampling and assessed for posttraumatic stress disorder (Posttraumatic Stress Disorder Checklist (PCL)-5), depression (Zung self-rating depression scale), and coping strategies (Brief COPE questionnaire). Results: The mean score was highest for emotion-focused coping mechanism (32.84 ± 5.18) and lower for dysfunctional (26.18 ± 10.59) and problem-focused (18.47 ± 3.12) coping mechanisms. Religion (96.87%) and emotional support (87.25%) were among the frequently adopted coping styles, whereas denial and self-blame were the least adopted. A high correlation was found between depression and the three coping mechanisms (r = 0.83 [emotion-focused coping], 0.68 [problem-focused coping], 0.62 [dysfunctional coping]). Among the participants, 133 crossed the threshold for PTSD and/or depression. Conclusions: A commonly adopted coping strategy among MVA survivors is emotion-focused coping mechanism. Religion and emotional support are most prevalent because of family dynamics prevalent in countries like India.

16.
Nanoscale ; 15(10): 4682-4693, 2023 Mar 09.
Artigo em Inglês | MEDLINE | ID: mdl-36779637

RESUMO

Silicon photonics is rapidly evolving as an advanced chip framework for implementing quantum technologies. With the help of silicon photonics, general-purpose programmable networks with hundreds of discrete components have been developed. These networks can compute quantum states generated on-chip as well as more extraordinary functions like quantum transmission and random number generation. In particular, the interfacing of silicon photonics with complementary metal oxide semiconductor (CMOS) microelectronics enables us to build miniaturized quantum devices for next-generation sensing, communication, and generating randomness for assembling quantum computers. In this review, we assess the significance of silicon photonics and its interfacing with microelectronics for achieving the technology milestones in the next generation of quantum computers and quantum communication. To this end, especially, we have provided an overview of the mechanism of a homodyne detector and the latest state-of-the-art of measuring squeezed light along with its integration on a photonic chip. Finally, we present an outlook on future studies that are considered beneficial for the wide implementation of silicon photonics for distinct data-driven applications with maximum throughput.

17.
Int J Mol Sci ; 24(3)2023 Jan 19.
Artigo em Inglês | MEDLINE | ID: mdl-36768346

RESUMO

The discovery and advances of medicines may be considered as the ultimate relevant translational science effort that adds to human invulnerability and happiness. But advancing a fresh medication is a quite convoluted, costly, and protracted operation, normally costing USD ~2.6 billion and consuming a mean time span of 12 years. Methods to cut back expenditure and hasten new drug discovery have prompted an arduous and compelling brainstorming exercise in the pharmaceutical industry. The engagement of Artificial Intelligence (AI), including the deep-learning (DL) component in particular, has been facilitated by the employment of classified big data, in concert with strikingly reinforced computing prowess and cloud storage, across all fields. AI has energized computer-facilitated drug discovery. An unrestricted espousing of machine learning (ML), especially DL, in many scientific specialties, and the technological refinements in computing hardware and software, in concert with various aspects of the problem, sustain this progress. ML algorithms have been extensively engaged for computer-facilitated drug discovery. DL methods, such as artificial neural networks (ANNs) comprising multiple buried processing layers, have of late seen a resurgence due to their capability to power automatic attribute elicitations from the input data, coupled with their ability to obtain nonlinear input-output pertinencies. Such features of DL methods augment classical ML techniques which bank on human-contrived molecular descriptors. A major part of the early reluctance concerning utility of AI in pharmaceutical discovery has begun to melt, thereby advancing medicinal chemistry. AI, along with modern experimental technical knowledge, is anticipated to invigorate the quest for new and improved pharmaceuticals in an expeditious, economical, and increasingly compelling manner. DL-facilitated methods have just initiated kickstarting for some integral issues in drug discovery. Many technological advances, such as "message-passing paradigms", "spatial-symmetry-preserving networks", "hybrid de novo design", and other ingenious ML exemplars, will definitely come to be pervasively widespread and help dissect many of the biggest, and most intriguing inquiries. Open data allocation and model augmentation will exert a decisive hold during the progress of drug discovery employing AI. This review will address the impending utilizations of AI to refine and bolster the drug discovery operation.


Assuntos
Inteligência Artificial , Aprendizado de Máquina , Humanos , Redes Neurais de Computação , Descoberta de Drogas/métodos , Tecnologia , Desenho de Fármacos
18.
J Colloid Interface Sci ; 630(Pt B): 249-259, 2023 Jan 15.
Artigo em Inglês | MEDLINE | ID: mdl-36327727

RESUMO

Hypothesis The self-assembly (SA) of cellulose nanocrystals (CNC) in suspensions is important both from the fundamental and advanced technology development perspective. CNC of different lengths self-assemble differently in suspensions by balancing attractive and repulsive interactions which depends strongly on morphology, surface chemistry and concentrations. Experiments Two different commercial CNC samples (CNC-M and CNC-C) of different lengths were dispersed in Milli-Q water at different concentrations (0.5-10 wt%). CNC-M is provided as a gel at a solid concentration of 10.3 wt% which was diluted in Milli-Q water. CNC-C is sold as a powder which was dispersed in Milli-Q water with a mixer to achieve the desired concentrations. TEM was used to determine morphology of CNC. Polarised optical microscopy is performed to get microscale visualisation of the chiral nematic self-assembly. High flux synchrotron SAXS is applied to evaluate and compare the nanoscale self-assembly mechanisms of CNC of different lengths. Findings The SA of two different types of CNC rods of similar diameter but different lengths is investigated. SAXS analysis shows the short rods in suspension form an isotropic phase (randomly oriented) at lower concentration (0-4 wt%); as concentration is increased, the rods become systematically aligned in a nematic phase. The interrod distance d varies as c-0.33 at the lower concentration, which changes to c-0.5 and even c-1 at the higher concentrations. In contrast, the long rods in suspension remain in the isotropic phase throughout the measured concentration range from 0.5 to 10 wt%. The interrod distance also follows the isotropic power law slope of c-0.33. Suspensions made of the short CNC rods show long range order and large interrod distance compared to those formed by the long rods. POM agrees with the SAXS results. A specific equilibrium between attractive and repulsive forces is required to maintain SA and ordering of the rods. DLVO calculations reveal that the long rods maintain van der Waal attractive force dominating over the electrostatic repulsion, which hinders rods alignment in an ordered manner. However, for the short rods, the weaker attractive interactions are well compensated by the repulsive force which aligns rods in an ordered assembly. This fundamental understanding of the SA of rods in suspensions facilitates the engineering of novel CNC composites of unique optical properties which enables novel applications such as in sensors and bio-diagnostics.


Assuntos
Celulose , Nanopartículas , Celulose/química , Suspensões , Espalhamento a Baixo Ângulo , Difração de Raios X , Nanopartículas/química , Água/química
19.
J Colloid Interface Sci ; 629(Pt B): 694-704, 2023 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-36183648

RESUMO

HYPOTHESIS: The optical properties and humidity response of iridescent films made of cellulose nanocrystal (CNC) and polyethylene glycol (PEG) can be tailored by the incorporation of electrolytes chosen based on specific ion effects (SIE). EXPERIMENTS: A series of inorganic salts comprising five different cations and five anions based on the Hofmeister series were mixed with CNC/PEG suspensions, followed by an air-dried process into iridescent solid films. These films were tested in changing relative humidity (RH) environments from 30% to 90% and their photonic properties and mass change monitored. The underlying structures and the mechanism of their formation were quantified in terms of interparticle distance derived from small angle X-ray scattering experiment and pitch size quantified by scanning electron microscope (SEM). FINDINGS: The specific color and color range of CNC/PEG based films are controlled by a specific anion effect achieved by selection of the salt while the specific cation effect is negligible. The salting-in type anions with the same valency result in a red-shift color when films are in the dried state. The salting-in type leads to a greater color changing range during RH changes than the salting-out type. The resultant mass gain/loss trend is consistent with the color change. In contrast, cations do not show any relationships between salting-in effect and the measured properties as observed for anions. The observed SIE can be used to engineer CNC/polymer-based humidity and bio-diagnostic colorimetric indicator devices.

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