Modelling structure and ionic diffusion in a class of ionic liquid crystal-based solid electrolytes.

Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batteries is a liquid crystal, which possesses properties in-between crystalline solids and isotropic liquids. By employing molecular dynamics simulations together with various experimental techniques, we have designed and analyzed a novel liquid crystal electrolyte composed of rigid naphthalene-based moieties as mesogenic units, grafted to flexible alkyl chains of different lengths. We have synthesized novel highly ordered lamellar phase liquid crystal electrolytes at 99% purity and have evaluated the effect of alkyl chain length variation on ionic conduction. We find that the conductivity of the liquid crystal electrolytes is directly dependent on the extent of the nanochannels formed by molecule self-organization, which itself depends non-monotonously on the size of the alkyl chains. In addition, we show that the ion pair interaction between the anionic center of the liquid crystal molecules and the Li+ ions plays a crucial role in the overall conductivity. Based on our results, we suggest that further improvement of the ionic conductivity performance is possible, making this novel family of liquid crystal electrolytes a promising option for the design of entirely solid-state Li+ ion batteries.

Study of kaempferol in the treatment of COVID-19 combined with Chikungunya co-infection by network pharmacology and molecular docking technology.

Chikungunya (CHIK) patients may be vulnerable to coronavirus disease (COVID-19). However, presently there are no anti-COVID-19/CHIK therapeutic alternatives available. The purpose of this research was to determine the pharmacological mechanism through which kaempferol functions in the treatment of COVID-19-associated CHIK co-infection. We have used a series of network pharmacology and computational analysis-based techniques to decipher and define the binding capacity, biological functions, pharmacological targets, and treatment processes in COVID-19-mediated CHIK co-infection. We identified key therapeutic targets for COVID-19/CHIK, including TP53, MAPK1, MAPK3, MAPK8, TNF, IL6 and NFKB1. Gene ontology, molecular and upstream pathway analysis of kaempferol against COVID-19 and CHIK showed that DEGs were confined mainly to the cytokine-mediated signalling pathway, MAP kinase activity, negative regulation of the apoptotic process, lipid and atherosclerosis, TNF signalling pathway, hepatitis B, toll-like receptor signaling, IL-17 and IL-18 signaling pathways. The study of the gene regulatory network revealed several significant TFs including KLF16, GATA2, YY1 and FOXC1 and miRNAs such as let-7b-5p, mir-16-5p, mir-34a-5p, and mir-155-5p that target differential-expressed genes (DEG). According to the molecular coupling results, kaempferol exhibited a high affinity for 5 receptor proteins (TP53, MAPK1, MAPK3, MAPK8, and TNF) compared to control inhibitors. In combination, our results identified significant targets and pharmacological mechanisms of kaempferol in the treatment of COVID-19/CHIK and recommended that core targets be used as potential biomarkers against COVID-19/CHIK viruses. Before conducting clinical studies for the intervention of COVID-19 and CHIK, kaempferol might be evaluated in wet lab tests at the molecular level.

Bioinformatics and In silico approaches to identify novel biomarkers and key pathways for cancers that are linked to the progression of female infertility: A comprehensive approach for drug discovery.

Despite modern treatment, infertility remains one of the most common gynecologic diseases causing severe health effects worldwide. The clinical and epidemiological data have shown that several cancerous risk factors are strongly linked to Female Infertility (FI) development, but the exact causes remain unknown. Understanding how these risk factors affect FI-affected cell pathways might pave the door for the discovery of critical signaling pathways and hub proteins that may be targeted for therapeutic intervention. To deal with this, we have used a bioinformatics pipeline to build a transcriptome study of FI with four carcinogenic risk factors: Endometrial Cancer (EC), Ovarian Cancer (OC), Cervical Cancer (CC), and Thyroid Cancer (TC). We identified FI sharing 97, 211, 87 and 33 differentially expressed genes (DEGs) with EC, OC, CC, and TC, respectively. We have built gene-disease association networks from the identified genes based on the multilayer network and neighbour-based benchmarking. Identified TNF signalling pathways, ovarian infertility genes, cholesterol metabolic process, and cellular response to cytokine stimulus were significant molecular and GO pathways, both of which improved our understanding the fundamental molecular mechanisms of cancers associated with FI progression. For therapeutic intervention, we have targeted the two most significant hub proteins VEGFA and PIK3R1, out of ten proteins based on Maximal Clique Centrality (MCC) value of cytoscape and literature analysis for molecular docking with 27 phytoestrogenic compounds. Among them, sesamin, galangin and coumestrol showed the highest binding affinity for VEGFA and PIK3R1 proteins together with favourable ADMET properties. We recommended that our identified pathway, hub proteins and phytocompounds may be served as new targets and therapeutic interventions for accurate diagnosis and treatment of multiple diseases.

Herb and Spices in Colorectal Cancer Prevention and Treatment: A Narrative Review.

Colorectal cancer (CRC) is the second most deadly cancer worldwide. CRC management is challenging due to late detection, high recurrence rate, and multi-drug resistance. Herbs and spices used in cooking, practised for generations, have been shown to contain CRC protective effect or even be useful as an anti-CRC adjuvant therapy when used in high doses. Herbs and spices contain many bioactive compounds and possess many beneficial health effects. The chemopreventive properties of these herbs and spices are mainly mediated by the BCL-2, K-ras, and MMP pathways, caspase activation, the extrinsic apoptotic pathway, and the regulation of ER-stress-induced apoptosis. As a safer natural alternative, these herbs and spices could be good candidates for chemopreventive or chemotherapeutic agents for CRC management because of their antiproliferative action on colorectal carcinoma cells and inhibitory activity on angiogenesis. Therefore, in this narrative review, six different spices and herbs: ginger (Zingiber officinale Roscoe), turmeric (Curcuma longa L.), garlic (Allium sativum L.), fenugreek (Trigonella foenum-graecum L.), sesame (Sesamum indicum L.), and flaxseed (Linum usitatissimum L.) used in daily cuisine were selected for this study and analyzed for their chemoprotective or chemotherapeutic roles in CRC management with underlying molecular mechanisms of actions. Initially, this study comprehensively discussed the molecular basis of CRC development, followed by culinary and traditional uses, current scientific research, and publications of selected herbs and spices on cancers. Lead compounds have been discussed comprehensively for each herb and spice, including anti-CRC phytoconstituents, antioxidant activities, anti-inflammatory properties, and finally, anti-CRC effects with treatment mechanisms. Future possible works have been suggested where applicable.

Hypothetical protein predicted to be tumor suppressor: a protein functional analysis.

Litorilituus sediminis is a Gram-negative, aerobic, novel bacterium under the family of Colwelliaceae, has a stunning hypothetical protein containing domain called von Hippel-Lindau that has significant tumor suppressor activity. Therefore, this study was designed to elucidate the structure and function of the biologically important hypothetical protein EMK97_00595 (QBG34344.1) using several bioinformatics tools. The functional annotation exposed that the hypothetical protein is an extracellular secretory soluble signal peptide and contains the von Hippel-Lindau (VHL; VHL beta) domain that has a significant role in tumor suppression. This domain is conserved throughout evolution, as its homologs are available in various types of the organism like mammals, insects, and nematode. The gene product of VHL has a critical regulatory activity in the ubiquitous oxygen-sensing pathway. This domain has a significant role in inhibiting cell proliferation, angiogenesis progression, kidney cancer, breast cancer, and colon cancer. At last, the current study depicts that the annotated hypothetical protein is linked with tumor suppressor activity which might be of great interest to future research in the higher organism.