Cladosporium spp. have been reported for their great diversity of secondary metabolites which represent as a prominent base material for verifying the biological activities. Several bioactive compounds which have antimicrobial, cytotoxic, quorum sensing inhibitory and phytotoxic activities have been isolated from Cladosporium species. Most of them are still needed to be explored for their anticancer properties. Therefore, the present study is focused on screening and identifying the bioactive compounds of Cladosporium spp. for their anticancer activity via the integrated approaches of Molecular Docking (MD), Molecular Dynamics Simulation (MDS) and Density Functional Theory (DFT) studies. A total of 123 bioactive compounds of Cladosporium spp. were explored for their binding affinity with the selected breast cancer drug target receptor such as estrogen receptor alpha (PDB:6CBZ). The Molecular Docking studies revealed that amongst the bioactive compounds screened, Altertoxin X and Cladosporol H showed a good binding affinity of − 10.5 kcal/mol and − 10.3 kcal/mol, respectively, with the estrogen receptor alpha when compared to the reference compound (17$$\upbeta$$ β -Estradiol: − 10.2 kcal/mol). The MDS study indicated the stable binding patterns and conformation of the estrogen receptor alpha-Altertoxin X complex in a stimulating environment. In addition, in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) study suggested that Altertoxin X has a good oral bioavailability with a high LD$$_{50}$$ 50 value of 2.375 mol/kg and did not cause any hepatotoxicity and skin sensitization. In summary, the integrated approaches revealed that Altertoxin X possesses a promising anticancer activity and could serve as a new therapeutic drug for breast cancer treatment.
Breast cancer is the second most common malignancy in females worldwide and poses a great challenge that necessitates the identification of novel therapeutic agents from several sources. This research aimed to study the molecular docking and molecular dynamics simulations of four proteins (such as PDB: 6CBZ, 1FDW, 5GWK and 2WTT) with the selected phytochemicals from Withania somnifera to identify the potential inhibitors for breast cancer. The molecular docking result showed that among 44 compounds, two of them, Ashwagandhanolide and Withanolide sulfoxide have the potential to inhibit estrogen receptor alpha (ERα), 17-beta-hydroxysteroid -dehydrogenase type 1 (17β-HSD1), topoisomerase II alpha (TOP2A) and p73 tetramerization domain that are expressed during breast cancer. The molecular dynamics (MD) simulations results suggested that Ashwagandhanolide remained inside the binding cavity of four targeted proteins and contributed favorably towards forming a stable protein-ligand complex throughout the simulation. Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) properties confirmed that Ashwagandhanolide is hydrophobic and has moderate intestinal permeability, good intestinal absorption, and poor skin permeability. The compound has a relatively low VDss value (-1.652) and can be transported across ABC transporter and good central nervous system (CNS) permeability but did not easily cross the blood-brain barrier (BBB). This compound does not possess any mutagenicity, hepatotoxicity and skin sensitization. Based on the results obtained, the present study highlights the anticancer potential of Ashwagandhanolide, a compound from W. somnifera. Furthermore, in vitro and in vivo studies are necessary to perform before clinical trials to prove the potentiality of Ashwagandhanolide.
Background: Banana (Genus Musa) cultivars have been farmed for a long time all over the world. Various parts of this plant have nutritional and therapeutic applications. According to research, various components of the banana can be used to cure ailments, such as diabetes, hypertension, cancer, ulcers, diarrhea, urolithiasis, Alzheimer's, and infections. Despite such vast knowledge about bananas, there is a lacuna in exploring the different varieties with their nutritional value and suitability. Objective: The present study was carried out to analyze the nutritional composition of different varieties of bananas and their consumption. objective: To evaluate the nutritional composition of different varieties of bananas available for therapeutic use Methods: Robusta, Rasakadali, and Red banana varieties were studied for their chemical and nutrient composition and wide consumption. method: Procurement and preparation of sample The hands of mature unripe three varieties of bananas, Rasakadili, Red banana and Robusta were collected from the College of Horticulture, Kolar, Karnataka. Fruits were harvested and cleansed with distilled water. Bananas were sorted out to remove bruised, diseased and insect infested fruits. After washing with water, the sorted fruits were surface disinfected with a 0.2 percent sodium hypochlorite solution. The fruits were kept in fumigation chamber and sprayed with ethylene gas allowed for 24 hrs. After 3 days fruits developed color and placed in crates and ripened fruits were stored at ambient condition.The soft meat was used to avoid the loss of volatile secondary metabolites due to high temperatures and to guarantee that the samples were thoroughly dried and it was sliced and oven-dried for 72 hours at 40 °C. After that, the dry samples were pulverised in a food blender before being utilized for analysis. Proximate Composition Proximate composition of banana and cake like moisture, protein, total carbohydrates, fat, ash and energy value were analyzed as per the standard procedures (AOAC2000) Mineral composition Calcium, copper, iron, magnesium, phosphorus, manganese, potassium, zinc, sodium, and nitrogen were all quantified using an inductively coupled plasma optical emission spectrometer (ICP-OES; Varian 710-ES Series, SMM) (Piper 1966). Preparation of cake Young et al. (1998)reported a method for making fruit cake, which was significantly changed. Following the grounding of the uncooked components, in a mixing container, ghee and icing sugar were combined and swirled until a creamy touch was created. To make a homogenized batter, dry ingredients such as flour, baking powder, and jaggery powder, as well as raisins, were blended and added. This batter was poured onto a prepared pan and baked. baked for 35 minutes at 190-200°C in a preheated oven at 220°C. Physical examination of the cake Water-related activities(aw): The electronic hygropalm water related activity metreremained used to measure the amount of water in a fruit cake (Model Aw-Win, Rotronic, Karl-Fast probe included). The Hygropalm water activity metre is a lightweight devicethat measures water activity and temperature using a 9-volt battery. Cakes were first calibrated, then examined using the technique outlined by Nadeem et al (2011). Texture analysis:The Nadeem et al. technique was used to test the texture of cakes using a texture analyzer with a 5 kg load cell (Model TA.XT plus, Stable Microsystems, Surrey, UK) (2012).For data analysis, Version 4.1.2 of the texture expert application was used.. A bend test with a 3-point bend rig was used to assess cake texture. The cakes were bent to see whether they were structurally sound and if there was any softness within or on the top. The 3-point bend rig was set up with bending samples in the centre.The load cell and probes were properly calibrated prior to the test. To assess the hardness of samples, graphing force (g) versus distance was necessary (mm).The maximum force (g) was used as an index of hardness, and the greatest distance as a measure of fracture ability, in the bend test. Color measurement: The colour of the fruit cake was evaluated using a colourmetre using the technique described by Nadeem et al (2011). (NeohuausNeotec Color Test II). 151 CTn (bright colour) and 54 CTn (dark colour) norms were used to calibrate the colourmetre (dark color). In the photocell, the samples were inserted in thecolourmetre in the centre. The reading from the colourmetre is assessed to industry standards. Microbiological analysis:Total plate count (TPC) was conducted using AACC method No. 42-11, and yeast/mold count was performed using AACC method No. 42-11was performed using AACC method No. 42-50. (1999). Sensory evaluation:Fruit cakes were judged at 175°C by a sensory panel of 20 judges (12 females and 08 males) from the department of clinical nutrition for sensory features such as colour, appearance, texture, flavour, mouth feel, and overall acceptability. A panel of experts evaluated the results in a lab under normal lightingon a 9-point Hedonic Scale (Booth and Shepherd, 1988). Statistical analysis: The analysis of variance approach was used to statistically examine the results (ANOVA). The Least Significant Design was used to assess the difference in means. This study was carried out with the help of the statistical programme version 9.0 (Tallahassee, FL-based Analytical Software) (Steel et al., 1997). Results: Among the observed varieties, Robusta was found to have high protein (1.99±0.10), fat (0.18±0.01), carbohydrates (78.76±0.01), ash (1.23±0.1), fiber (1.00±0.10), and energy (316.81±0.00) as compared to other varieties. Minerals like calcium (6.25±0.77), manganese (0.81±0.00), and iron (0.10±0.00) were found to be slightly high in Robusta. Furthermore, sensory acceptability results revealed that the cakes prepared by Robusta had the highest acceptability scores. Conclusion: Robusta had better nutrient and chemical composition along with a good sensory profile compared to the other two varieties and thus preferred for cake preparation. conclusion: Even though there are many varieties of banana available in market, the consumers will not have awareness to select the right banana for the end use to obtain the good acceptability. Hence this study results will be helpful for the consumers to select the right variety for right use. other: Further studies are required to study the efficacy of the developed product.
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