Identification and Screening of Novel Anti-Cancer Compounds for Aurora Kinase-A from Chemical Database.

Aurora kinase is a group of enzymes that belongs to a serine-threonine family and plays a critical role in cellular division. Aurora Kinase A is overexpressed and distributed beyond the nucleus and is involved in tumorigenesis. Flavones are a class of flavonoids that are present in plants that show anticancer activity.

Specific epigenetic regulators serve as potential therapeutic targets in idiopathic pulmonary fibrosis.

Idiopathic pulmonary fibrosis (IPF), a disorder observed mostly in older human beings, is characterised by chronic and progressive lung scarring leading to an irreversible decline in lung function. This health condition has a dismal prognosis and the currently available drugs only delay but fail to reverse the progression of lung damage. Consequently, it becomes imperative to discover improved therapeutic compounds and their cellular targets to cure IPF.

A culture-based and culture-independent approach to the study of landfill leachate bacterial and archaeal communities.

The landfill is a convenient and affordable method of municipal solid waste (MSW) management. Landfill leachate contains a heavy load of pollutants and pathogens. Discharge of untreated leachate is the leading cause of surface and groundwater contamination and a threat to public and environmental health.

Phenotypic and molecular detection of virulence factor genes 4 and in isolates from the Western part of India.

Background: Since the last two decades, substantial increase in fungal infections has been observed in immunocompromised hosts. Virulence factors of play a role in adherence, haemolytic activity, phenotypic switching and production of hydrolytic enzymes. The secreted aspartyl proteinases ( family) contribute to adhesion, tissue damage and invasion, while phospholipase () supports the hydrolysis of phospholipids.

Superior Wound-Healing Activity of Mycosynthesized Silver Nanogel on Different Wound Models in Rat.

Wound healing is a complex phenomenon particularly owing to the rise in antimicrobial resistance. This has attracted the attention of the scientific community to search for new alternative solutions. Among these, silver being antimicrobial has been used since ancient times.

Molecular Docking and Simulation Studies of Flavanone and its Derived Compounds on PI3K-AKT Pathway Targeting against Cancer.

Background: Flavanone compounds and their related derivatives are reported in controlling cell cycle, angiogenesis, and metastasis. Phosphoinositide 3-kinases is a major drug target.

Methods: Crystalize structure of Phosphoinositide 3-kinases-Akt complex obtained from Protein Data Bank (PDBID: 3CQW) was selected as receptor protein and the binding site has been identified with PDBSum Database.

Assessment of hyaluronic acid-modified imatinib mesylate cubosomes through CD44 targeted drug delivery in NDEA-induced hepatic carcinoma.

This study aimed at the development of hyaluronic acid-functionalised imatinib mesylate cubosomes (HA-IM-CBs) that might be useful in CD44 targeting against hepatic cancer. The HA-IM-CBs had a 130.7 ± 2.

Solid Lipid Nanoparticles of Lepidium Sativum L Seed Extract: Formulation, Optimization and In vitro Cytotoxicity Studies.

The current study focused on important bioactive compounds in plants that make them pharmacologically valuable. Therefore, this study was aimed to develop () seed extract loaded solid lipid nanoparticles and explore its cytotoxic effect on human liver cancer cells (HepG2 cells). The ethanolic extract of used to develop seed extract loaded solid lipid nanoparticles (SLNs) was analyzed by gas chromatography-mass spectrometry, thin-layer chromatography (TLC) and high-performance thin-layer chromatography (HPTLC) for phytochemical profiling.

High throughput virtual screening and molecular dynamics simulation analysis of phytomolecules against BfmR of : anti-virulent drug development campaign.

is a notorious multidrug resistant bacterium responsible for several hospital acquired infections assisted by its capacity to develop biofilms. BfmR (RstA), a response regulator from the BfmR/S two-component signal transduction system, is the major controller of biofilm development and formation. As a result, BfmR represents a novel target for anti-biofilm treatment against .

Transferrin binding protein-B from C as a novel carrier protein in glycoconjugate preparation: an approach.

The linking of polysaccharide in glycoconjugate vaccine with carrier protein is an imperative step to develop a strong memory response. The excessive use of similar carrier protein known to result in bystander immunity warrants an urgent need for new carrier protein. The preparation of the glycoconjugate vaccine using cyanylation chemistry is to link the active cyanate ester site of polysaccharide with the carrier protein.

Applications of metallic nanomaterials for the treatment of water.

Water scarcity is not a novel issue. It has already affected almost every continent in this blue planet. It is driven by two primary sources: increasing demand for fresh water due to the increase in population and overexhaustion of the available freshwater resources.

Novel B, C-ring truncated deguelin derivatives reveals as potential inhibitors of cyclin D1 and cyclin E using molecular docking and molecular dynamic simulation.

The overexpression of cyclin D1 and cyclin E due to their oncogenic potential and amplification has been associated with a higher mortality rate in many cancers. The deguelin is a natural compound, has shown promising anti-cancer activity by directly binding cyclin D1 and cyclin E and thus suppressing its function. The C7a atomic position of deguelin structure contains a proton that generates stabilized radical, as a result, decomposed deguelin reduces its structural stability and significantly decreases its biological activity.

An Intracellular Tripeptide Arg-His-Trp of Serum Origin Detected in MCF-7 Cells is a Possible Agonist to β2 Adrenoceptor.

Background: The need for agonists and antagonists of β2 adrenoceptor (β2AR) is warranted in various human disease conditions, including cancer, cardiovascular and other metabolic disorders. However, the sources of agonists of β2AR are diverse in nature. Interestingly, there is a complete gap in the exploration of agonists of β2AR from serum that is a well-known component of culture media that supports growth and proliferation of normal and cancer cells in vitro.

as a Novel Fungus for the Synthesis of Nanoparticles: Mechanism and Applications.

Nanotechnology is a new and developing branch that has revolutionized the world by its applications in various fields including medicine and agriculture. In nanotechnology, nanoparticles play an important role in diagnostics, drug delivery, and therapy. The synthesis of nanoparticles by fungi is a novel, cost-effective and eco-friendly approach.

Biflavonoids from as probable natural inhibitors against SARS-CoV-2: a molecular docking and molecular dynamics approach.

The recent outbreak of SARS-CoV-2 has quickly become a worldwide pandemic and generated panic threats for both the human population and the global economy. The unavailability of effective vaccines or drugs has enforced researchers to hunt for a potential drug to combat this virus. Plant-derived phytocompounds are of applicable interest in the search for novel drugs.

Sensing the interactions between carbohydrate-binding agents and -linked glycans of SARS-CoV-2 spike glycoprotein using molecular docking and simulation studies.

A recent surge in finding new candidate vaccines and potential antivirals to tackle atypical pneumonia triggered by the novel severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) needs new and unexplored approaches in solving this global pandemic. The homotrimeric transmembrane spike (S) glycoprotein of coronaviruses which facilitates virus entry into the host cells is covered with -linked glycans having oligomannose and complex sugars. These glycans provide a unique opportunity for their targeting via carbohydrate-binding agents (CBAs) which have shown their antiviral potential against coronaviruses and enveloped viruses.

Emerging insights into the structure and function of ionotropic glutamate delta receptors.

Glutamate delta-1 (GluD1) and delta-2 (GluD2) receptors belong to the orphan GluD subfamily of ionotropic glutamate receptors (iGluRs). GluDs were classified as ionotropic glutamate receptors based on their sequence similarity. Two decades after these GluDs were first cloned they are still considered "orphan" due to a lack of knowledge of the endogenous ligands that can activate them.

Probing intermolecular interactions and binding stability of kaempferol, quercetin and resveratrol derivatives with PPAR-γ: docking, molecular dynamics and MM/GBSA approach to reveal potent PPAR- γ agonist against cancer.

Peroxisome Proliferator-Activated Receptors-γ (PPAR-γ), a ligand-activated transcription factor, suggested having anti-inflammatory effects by activating the target genes when bound to the ligand. Herein, we examined a conformational analysis of 8708 derivatives of Kaempferol, Quercetin, and Resveratrol, the prime activators of PPAR-γ molecular target by employing molecular docking and dynamic simulation pipeline to screen out potential agonists. The structure-based docking procedure performed by FlexX tool shortlisted high binding affinities of these derivatives of Kaempferol, Quercetin and Resveratrol with the protein receptor with a score of -38.

Antioxidant, anti-quorum sensing, biofilm inhibitory activities and chemical composition of Patchouli essential oil: and approach.

The interest in naturally occurring essential oils from medicinal plants has increased extremely over the last decade markedly because they possess antimicrobial and antioxidant protective properties against different chronic diseases. Extensive survival of drug-resistant infectious bacteria depends on quorum sensing (QS) signaling network which raises the need for alternative antibacterial compounds. The aim of this study was to examine the phytochemical compounds of patchouli essential oil (PEO) and to assess its antioxidant activity.

Exploring conformational changes of PPAR-Ɣ complexed with novel kaempferol, quercetin, and resveratrol derivatives to understand binding mode assessment: a small-molecule checkmate to cancer therapy.

Peroxisome proliferator-activated receptors-γ (PPAR-γ), a ligand-activated transcription factor, activated by several ligands like fatty acids (linoleic acid being the most common) or their metabolites, can function as potential therapeutic target for various cancers. Although various synthetic ligands, thiazolidinediones (TZDs), serves as full agonist for PPAR-γ, application of these molecules has been discontinued due to adverse toxicity profile. Hence, with a dire need to identify novel PPAR-γ-agonists, the present in silico study aimed to determine the effectiveness of potent flavonoids, kaempferol (CID: 5280863), quercetin (CID: 5280343), and stilbenoid resveratrol (CID: 445154) and their 806 derivatives towards PPAR-γ that could combat the deleterious effect of TZDs.