Explainable AI for Material Property Prediction Based on Energy Cloud: A Shapley-Driven Approach.

The scientific community has raised increasing apprehensions over the transparency and interpretability of machine learning models employed in various domains, particularly in the field of materials science. The intrinsic intricacy of these models frequently results in their characterization as "black boxes", which poses a difficulty in emphasizing the significance of producing lucid and readily understandable model outputs. In addition, the assessment of model performance requires careful deliberation of several essential factors. The objective of this study is to utilize a deep learning framework called TabNet to predict lead zirconate titanate (PZT) ceramics' dielectric constant property by employing their components and processes. By recognizing the crucial importance of predicting PZT properties, this research seeks to enhance the comprehension of the results generated by the model and gain insights into the association between the model and predictor variables using various input parameters. To achieve this, we undertake a thorough analysis with Shapley additive explanations (SHAP). In order to enhance the reliability of the prediction model, a variety of cross-validation procedures are utilized. The study demonstrates that the TabNet model significantly outperforms traditional machine learning models in predicting ceramic characteristics of PZT components, achieving a mean squared error (MSE) of 0.047 and a mean absolute error (MAE) of 0.042. Key contributing factors, such as d33, tangent loss, and chemical formula, are identified using SHAP plots, highlighting their importance in predictive analysis. Interestingly, process time is less effective in predicting the dielectric constant. This research holds considerable potential for advancing materials discovery and predictive systems in PZT ceramics, offering deep insights into the roles of various parameters.

Novel Synthesis of CuO/GO Nanocomposites and Their Photocatalytic Potential in the Degradation of Hazardous Industrial Effluents.

Photocatalytic degradation of dyes has been the subject of extensive study due to its low cost, eco-friendly operation, and absence of secondary pollutants. Copper oxide/graphene oxide (CuO/GO) nanocomposites are emerging as a new class of fascinating materials due to their low cost, nontoxicity, and distinctive properties such as a narrow band gap and good sunlight absorbency. In this study, copper oxide (CuO), graphene oxide (GO), and CuO/GO were synthesized successfully. X-ray diffractometer (XRD) and Fourier transform infrared (FTIR) spectroscopy confirm the oxidation and production of GO from the graphene of lead pencil. According to the morphological analysis of nanocomposites, CuO nanoparticles of sizes ≤20 nm on the GO sheets were evenly adorned and distributed. Nanocomposites of different CuO:GO ratios (1:1 up to 5:1) were applied for the photocatalytic degradation of methyl red (MR). CuO:GO(1:1) nanocomposites achieved 84% MR dye removal, while CuO:GO(5:1) nanocomposites achieved the highest value (95.48%). The thermodynamic parameters of the reaction for CuO:GO(5:1) were evaluated using the Van't Hoff equation and the activation energy was found to be 44.186 kJ/mol. The reusability test of the nanocomposites showed high stability even after seven cycles. CuO/GO catalysts can be used in the photodegradation of organic pollutants in wastewater at room temperature due to their excellent properties, simple synthesis process, and low cost.

Cystic echinococcosis: an emerging zoonosis in southern regions of Khyber Pakhtunkhwa, Pakistan.

BACKGROUND: Cystic echinococcosis (CE) is one of the principal causes of economic loss to the livestock industry because of its morbidity and mortality of food-producing animals and condemnation of important visceral organs. Pakistan being an agricultural country having an extensive livestock sector, is mostly practiced by poor people, which has a fundamental role in the economy. The present study was aimed to conduct a cross-sectional survey and PCR based confirmation of Echinococcus granulosus in sheep, goats, cows, and buffaloes from southern regions (three districts: Lakki Marwat, Bannu, and Karak) of Khyber Pakhtunkhwa, Pakistan. During the study, a total of 2833 animals were examined randomly including; sheep (n = 529), goats (n = 428), cows (n = 1693), and buffaloes (n = 183). Hydatid cysts were collected and examined for the presence of protoscoleces using microscopy. Detection of DNA was performed by using PCR and two mitochondrial genetic markers namely; NAD-1 and COX-1 were amplified. RESULTS: The overall prevalence of CE was found to be (9%) among the examined animals. The hydatid cyst infection was highly prevalent in buffaloes (12%), followed by sheep (10%), cows (9%), and goats (5.1%). Cystic echinococcosis was more prevalent (10%; 96/992) in district Lakki Marwat followed by district Bannu (9%; 112/1246) and Karak (7%; 39/595). Female animals were more likely to be infected with CE (11.6%) than male animals (5.3%) (p = 0.001). Similarly, the infection was higher in the older group of animals as compared to younger (p = 0.001). Mostly (52.2%; n = 129) of hydatid cysts were found in the liver, while (64.4%; n = 159) cysts of the infected animals were infertile. PCR based identification confirmed the presence of E. granulosus sensu stricto (s.s) in the study area. CONCLUSION: Cystic echinococcosis was found to be highly prevalent in southern regions of Khyber Pakhtunkhwa and could be a potential threat to human health. Moreover, molecular sequencing and phylogenetic analyses should be carried out in future to identify the prevailing genotype (s) of E. granulosus s.s.

Protective Effect of Grape (Vitis vinifera) Seed Powder and Zinc-Glycine Complex on Growth Traits and Gut Health of Broilers Following Eimeria tenella Challenge.

The current study was conducted to evaluate the impact of grape (Vitis vinifera) seed powder and zinc-glycine complex on growth parameters and cecal health of broiler following Eimeria tenella challenge. A total of 250 day-old male broilers (Hubbard) were distributed into five treatments as follows: I-negative control (basal diet); II-positive control (E. tenella challenge); III-group infected + Amprolium; IV-group coccidial infection + organic zinc (OZ) at 50 ppm + grape seed powder (GSP) at 2.5 g/kg; V-coccidial infection + organic zinc (OZ) at 50 ppm + grape seed powder (GSP) at 5.0 g/kg. From findings, a lower (p < 0.05) feed intake was noted for positive control compared to the other treatment groups. Conversely, higher (p < 0.05) body weight, dressing percentage, and feed conversion ratio were observed in infected + Amprolium, GSP2.5 + OZ50, and GSP5 + OZ50 treatments in comparison to the positive control. Moreover, the positive control showed severe cecal lesions of thickness and hemorrhages with mild congestion. The lesion scores decreased (p < 0.05) in GSP and OZ treated groups compared to the positive control. Significant (p < 0.05) lower oocyst per gram of feces was found in infected + Amprolium, GSP2.5 + OZ50, and GSP5 + OZ50 in comparison to positive control. Supplementing diet with GSP and OZ at both levels showed restoration of intense sloughing of villi. From the present findings, it can be concluded that OZ and grape seed powder positively ameliorated the growth performance, lesion score, and oocysts shedding in broilers infected with E. tenella.

MerTK negatively regulates Staphylococcus aureus induced inflammatory response via SOCS1/SOCS3 and Mal.

OBJECTIVE: Staphylococcus aureus (S. aureus), one of Gram-positive pathogen, is frequently associated with acute lung inflammation. The central feature of S. aureus acute lung inflammation are pulmonary dysfunctioning and impeded host defence response, which cause failure in inflammatory cytokines homeostasis and leads to serious tissue damage. However, the role of the Mer receptor tyrosine kinase (MerTK) in the lung following S. aureus infection remains elusive. Here, we investigate whether MerTK alleviates S. aureus induced uncontrolled inflammation through negatively regulating toll-like receptor 2 and 6 (TLR2/ TLR6) via suppressor of cytokine signalling 1, 3 (SOCS1/SOCS3). METHODS AND RESULTS: We found in mice lung tissues and RAW 264.7 macrophages upon S. aureus infection activates TLR2 and TLR6 driven mitogen-activated protein kinases (MAPKs) and nuclear factor kappa B (NF-κB) signalling pathways, resulting in production of inflammatory cytokines including tumour necrosis factor-α (TNF-α), interleukin 1ß (IL-1ß), interleukin 6 (IL-6). Furthermore, S. aureus-infection groups showed a significant up-regulation of MerTK which serves as mediator of SOCS1 and SOCS3. Subsequently, through feedback mechanism SOCS1/3 degrade Mal, resulting in inhibition of downstream TLR mediated inflammatory pathways. Moreover, MerTK-/- mice lung tissues and silencing MerTK in RAW 264.7 inhibited the S. aureus-induced activation of MerTK, which significantly upregulated the phosphorylation of crucial protein in MAPKs (ERK, JNK, p38) and NF-κB (IĸBα, p65) signalling pathways, as well as the production of pro-inflammatory cytokines. CONCLUSION: Collectively, these findings indicate the important role of MerTK in self-regulatory resolution of S. aureus-induced inflammatory pathways and cytokines through intrinsic SOCS1 and SOCS3 repressed feedback on TLR2, TLR6 both in vivo and in vitro.

The medicinal plants in the control of tuberculosis: Laboratory study on medicinal plants from the Northern Area of Pakistan.

BACKGROUND: Tuberculosis (TB) ranks as the second leading cause of deaths due to infectious diseases. Although global efforts have been made to control TB, still, this is a serious threat as Mycobacterium tuberculosis (MTB) produced resistance against both the first- and second-line drugs. The increasing incidence of multidrug-resistant, extremely drug resistant, and totally drug-resistant TB worldwide requires extra efforts to search for new anti-TB drugs. MATERIALS AND METHODS: The present study evaluated the antimycobacterial activities of Citrullus colocynthis, Calotropis procera, Ricinus communis, Capparis decidua, and Fagonia cretica plants' extracts against rifampicin-sensitive (H37Rv) and rifampicin-resistant (TMC331) strains of MTB. RESULTS: Out of 44 extracts, 19 extracts were found active against H37Rv sensitive strain. Highest activities were observed in chloroform extract of C. colocynthis (leaves) and n-hexane extract of R. communis (seeds) with minimum inhibitory concentration values of 2.5 mg/ml each. CONCLUSIONS: Results show antimycobacterial potential in some of the fractions of studied plants that may be utilized further for isolation of active compounds and as a possible cure against TB.

Antihyperglycemic effect of Persea duthieion blood glucose levels and body weight in alloxan induced diabetic rabbits.

The present study was designed to investigate the antihyperglycemic effect of Persea duthieion blood glucose concentration and body weight in alloxan induced diabetic hyperglycemic rabbits. The results illustrated significant antihyperglycemic activity of crude extract with 17.44% and 28.02% amelioration at 25 and 50mg/kg p.o. respectively after 24th day of drug treatment; equally supported by body weight recovery. Upon fractionation, most dominant antihyperglycemic effect was displayed by aqueous fraction with 22.12% and 34.43% effect followed by ethyl acetate fraction with 24.32% and 32.05% effect at 25 and 50mg/kg p.o. respectively after 24th day of drug treatment. The effect on blood glucose was also reflected on body weight of animals. In conclusion, our study documented marked antihyperglycemic activity of extract/fractions of P. duthiei.

In vivo antinociceptive and anticonvulsant activity of extracts of Heliotropium strigosum.

Natural healing agents are primarily focused to overcome unwanted side effects with synthetic drugs worldwide. In the proposed study, crude extracts and subsequent solvent fractions of Heliotropium strigosum were evaluated for antinociceptive and anticonvulsant activity in animal paradigms. In post acetic acid-induced writhing test, crude extract and fractions (hexane, ethyl acetate, and aqueous) demonstrated marked attenuation of nociception at test doses (50, 100, and 200 mg/kg i.p.). When challenged against thermally induced pain model, pretreatment of extracts exhibited prominent amelioration at test dose (50, 100, and 200 mg/kg i.p.). In both tests, inhibition of noxious stimulation was in a dose-dependent manner, and ethyl acetate fraction was most dominant. However, extracts did not antagonize the seizures and mortality induced by pentylenetetrazole. In conclusion, the extracts of H. strigosum illustrated significant antinociceptive effect in both centrally and peripherally acting pain models.

Biofunctional properties of Eruca sativa Miller (rocket salad) hydroalcoholic extract.

Eruca sativa Miller is a worldwide common alimentary plant (rocket leaves). The aim of this study was to correlate the potential in vitro scavenging activity of the E. sativa hydroalcoholic extract (HAE) with its in vivo hypoglycaemic effect. In DDPH free radical (DFR) and ferric-reducing antioxidant power assays, HAE in a concentration dependent manner (25-100 µg/mL) displayed a strong scavenging activity with maximum effect of 88% and 75% at 100 µg/mL, respectively. Daily administration of HAE (50 mg/kg; p.o.) in the in vivo model of alloxan-induced diabetic rabbits for 28 days showed significant reduction in glycaemia, also supported by recovery of body weight. In conclusion, our results give preliminary information on the potential use of this plant as a nutraceutical, useful to control and/or prevent a hyperglycaemic status.

Antimicrobial activity of different tea varieties available in Pakistan.

In this antimicrobial study, various extracts of Green and Black tea (Camellia sinensis) and Lemon grass (Cymbopogon citrates) were evaluated for antimicrobial activities against six bacterial strains including both human pathogenic bacteria (Escherichia coli, Pseudomonas aeuroginosa, Staphylococcus aureus and Salmonella typhi) and plant pathogenic bacteria (Erwinia carotovora, Agro bacterium tumifaciens) and one fungal strain Candida albicans by disc diffusion susceptibility method. Of human pathogens, P. aeruginosa was most susceptible to all three different tea varieties; though rest of the strains also demonstrated prominent sensitivity. In comparison, black tea extracts were less activities than green tea and lemon grass. However, all the three tea varieties illustrated profound activity against plant pathogenic bacteria. Similarly, when extracts of tea were tested against C. albicans, green tea and lemon grass exhibited significant activity while black tea was mostly inactive.

Inhibition of thermal induced protein denaturation of extract/fractions of Withania somnifera and isolated withanolides.

This study describes the in vitro inhibition of protein denaturation of extract/fractions of Withania somnifera and isolated withanolides including 20ß hydroxy-1-oxo(22R)-witha-2,5,24 trienolide (1), (20R,22R-14α,20α)-dihydroxy-1-oxowitha-2,5,16,24 tetraenolide (2). The results showed that the extract/fractions of the plant evoked profound inhibitory effect on thermal-induced protein denaturation. The chloroform fraction caused the most dominant attenuation of 68% at 500 µg/mL. The bioactivity-guided isolation from chloroform fraction led to the isolation of compounds 1 and 2 that showed profound protein inhibition with 78.05% and 80.43% effect at 500 µg/mL and thus strongly complimented the activity of extract/fractions. In conclusion, extract/fractions of W. somnifera possessed strong inhibition of protein denaturation that can be attributed to these isolated withanolides.

In vitro attenuation of thermal-induced protein denaturation by aerial parts of Artemisia scoparia.

The goal of this study was to explore the aerial parts of Artemisia scoparia (crude extract, total flavonoid contents, and aqueous fraction) for protein denaturation potential. The crude extract provoked marked attenuation of thermal-induced denatured protein in a concentration-dependent manner with maximum inhibition of 54.05 µg/mL at 500 µg/mL and IC50 of 449.66 µg/mL. When total flavonoid contents were studied, it illustrated most dominant activity concentration dependently with maximum amelioration of 62.16 µg/mL at 500 µg/mL and IC50 of 378.35 µg/mL. The aqueous fraction also exhibited significant activity with maximum of 56.75% inhibition at 500 µg/mL and IC50 of 445.10 µg/mL. It can be concluded on the basis of the results that the crude extract, flavonoid contents, and aqueous fraction of the plant possessed significant inhibition on thermal-induced denatured protein.

Antibacterial, antioxidant and cytotoxic studies of total saponin, alkaloid and sterols contents of decoction of Joshanda: identification of components through thin layer chromatography.

The current study was aimed to assess antibacterial, antioxidant and cytotoxic activity of total saponin, alkaloid and sterol contents of Joshanda decoction followed by its constituent's analysis via thin layer chromatography (TLC). Saponins and alkaloids showed prominent antibacterial activity against Staphylococcus aureus, Bacillus subtilis, Bacillus cereus and Klebsiella pneumoniae whereas sterols only against S. aureus. Saponin and alkaloid contents of 97 and 108 µg/ml, respectively, showed prominent free radical scavenging activity against 1,1-diphenyl-2-picrylhidrazyl, with mild cytotoxicity in brine shrimp cytotoxic test. Under ultraviolet light at 254 nm, TLC of total saponins showed eight different compounds, total sterols comprising three while total alkaloids two compounds of various polarities. It is concluded that the various contents of Joshanda decoction possess outstanding susceptibility against bacteria implicating primarily upper respiratory tract infections augmented by strong antioxidant activity.

Anti-inflammatory activity of Heliotropium strigosum in animal models.

The current project was designed to evaluate the anti-inflammatory activity of crude extract of Heliotropium strigosum and its subsequent solvent fractions in post carrageenan-induced edema and post xylene-induced ear edema at 50, 100, and 200 mg/kg intraperitoneally. The results revealed marked attenuation of edema induced by carrageenan injection in a dose-dependent manner. The ethyl acetate fraction was most dominant with 73.33% inhibition followed by hexane fraction (70.66%). When the extracts were challenged against xylene-induced ear edema, again ethyl acetate and hexane fractions were most impressive with 38.21 and 35.77% inhibition, respectively. It is concluded that various extracts of H. strigosum possessed strong anti-inflammatory activity in animal models.

The Effect of Extract/Fractions of Caralluma tuberculata on Blood Glucose Levels and Body Weight in Alloxan-Induced Diabetic Rabbits.

Caralluma tuberculata is a cooked food item in Pakistan especially for diabetics. The current study was designed to explore the antidiabetic potential of extract/fractions of Caralluma tuberculata in alloxan-induced diabetic rabbits and its effect on body weight. The crude extract of the plant provoked 24% and 44% antidiabetic action at 25 and 50 mg/kg OP, respectively, after the 24th day of treatment, which was strongly supported by a positive effect on the body weight of animals. On fractionation, pretreatment of the ethyl acetate fraction demonstrated most dominant (25.17% and 34.83%) antidiabetic activity followed by n-hexane (19.33% and 32.76%) and aqueous fractions (16.44% and 22.36%) at 25 and 50 mg/kg OP, respectively, after the 24th day of treatment. The corresponding effect on blood glucose was also observed on body weight of diabetic rabbits. In sum, extract/fractions of the plant showed marked antidiabetic action and thus a provided scientific foundation to the use of the plant as an antidiabetic.

In vitro biological activity of decoction of Joshanda.

Joshanda is a polyherbal product, commonly practicing in inflammation of upper respiratory tract as tea. The present study was conducted to find out its antimicrobial, phytotoxic, leishmanicidal and cytotoxic activities. The decoction of the product showed profound activity against Gram positive tested pathogens especially S. aureus 36.5 mm zone of inhibition at 8.0 µg/ml. However, it was inactive against C. albicans. Closed correlation was observed between two methods in terms of results. It had potent phytotoxic activity (75%). However, it was devoid of any activity leishmanicidal and cytotoxic activity. Phytochemical studies of Joshanda showed the presence of various pharmacologically active groups.

Antipyretic activity of decoction of Joshanda and its saponin and sterol contents: validation in an animal-based model.

Joshanda is a polyherbal product that is commonly used in the treatment of cold and flu usually accompanied by fever. The present study was designed to scrutinize the antipyretic activity of a decoction of Joshanda and its total saponin and sterol contents in brewer's yeast induced febrile mice. The results revealed marked attenuation of induced pyrexia by the decoction and its saponin contents during various assessment times (1-5 hours) in a dose-dependent manner, which were not supported by sterol contents. The maximum antihyperthermic effect of the decoction and saponin contents were 75.38% and 81.32%, respectively, at 300 mg/kg i.p. This findings suggested that Joshanda extracts strongly ameliorated induced pyrexia and thus validated it as a useful household remedy for cold and flu accompanied by fever.

Antiulcer Effect of Extract/Fractions of Eruca sativa: Attenuation of Urease Activity.

Eruca sativa (Rocket salad) is known for its antiulcer properties in the traditional system of treatment. The present study was, therefore, designed to scrutinize its effect on urease activity in vitro. The results demonstrated marked attenuation of urease by the crude extract of various test concentrations with IC50 value of 7.77 mg/mL. On fractionation, marked change in inhibitory profile was observed. The ethyl acetate fraction was the most potent urease inhibitor with IC50 value of 4.17 mg/mL followed by the aqueous fraction with an IC50 value of 5.83 mg/mL. However, hexane did not show significant urease inhibition. In conclusion, the present study illustrated strong antagonism of urease activity and thus validated scientifically the traditional use of the plant in the treatment of ulcers.

Effect of mercury and arsenic from industrial effluents on the drinking water and comparison of the water quality of polluted and non-polluted areas: a case study of Peshawar and Lower Dir.

The purpose of the present study was to find out the sources of mercury and arsenic pollution of water in the industrial area of Peshawar, the capital of Khyber Pakhtunkhwa, Pakistan. Samples of effluents, mud, and water were collected from the target area (industrial area of Peshawar), the area of water supply source, and from the less polluted area, the Lower Dir district, as the control. Hg was determined by the cold vapor generation technique, while arsenic was determined using the electrothermal atomic absorption technique. Data of the water from the industrial area were compared with that of the source area, control area, as well as with the WHO and some international drinking water quality standards. The results show that some parameters, i.e., TDS, DO, pH, and hardness, were more than the permissible limits. Textile and glass industries were found to be the major sources of Hg and As pollution. Downstream dilution of these contaminants was also observed.

Two new triterpenoids from Zygophyllum eurypterum.

Two new triterpenoids trivially named as atriplicoide A and B were isolated from the n-BuOH extract of the whole plant of Zygophyllum eurypterum. Based on EI-MS, IR, 1H- and 13C-NMR, and 2D-NMR (HMQC, HMBC, COSY and NOESY) data, the structures of the new compounds were determined as 30-carboxy-3beta,24-dihydroxy-urs-28,13beta-lactam-N-acetate (1) and 3beta,24-dihydroxyursan-28,13beta-olide (2).