Computational analysis of phytocompounds in for its antifibrotic and drug-likeness properties - Herb to drug study.

Oral submucous fibrosis (OSMF) is a potentially malignant disorder with no permanent cure that affects the quality of life due to trismus. Computational pharmacology has accelerated the discovery of drug candidates for the treatment of incurable diseases. The present study aimed to screen the compounds of the miracle herb with drug-likeness properties based on the absorption, distribution, metabolism, and excretion (ADME) properties.

Multi-epitope vaccine candidate design for dengue virus.

Dengue Fever (DF) is a vector-borne neglected viral disease with a high burden in the sub-tropics of Asia and Africa. Aedes aegypti is responsible for 90% of cases in the global burden of disease. The primary goal of the treatment is to eliminate the virus from the bloodstream of affected individuals.

Exploring the molecular interactions and binding affinity of resveratrol and calcitriol with RAGE and its intracellular proteins and kinases involved in colorectal cancer.

Colorectal cancer (CRC) burden is progressively increasing in young population due to dietary and lifestyle pattern. Advanced glycation end products (AGEs), one of the dietary compounds, form complex aggregates with proteins, lipids, and nucleic acids distorting their structure and function. AGE's pro-tumorigenic role is mediated through the receptor for AGEs (RAGE) triggering an array of signaling pathways.

An ANN model for the differential diagnosis of tuberculosis and sarcoidosis.

Sarcoidosis is often misdiagnosed as tuberculosis and consequently mistreated owing to inherent limitations in histopathological and radiological presentations. It is known that the differential diagnosis of Tuberculosis and Sarcoidosis is often non-trivial and requires expertise and experience from clinicians. Therefore, it is of interest to describe a multilayer neural network model to differentiate pulmonary tuberculosis from Sarcoidosis using signal intensity data from blood transcriptional microarray.

docking of phytocompounds to identify potent inhibitors of signaling pathways involved in prostate cancer.

Androgens and androgen receptors (AR) are the master regulators in the development of prostate cancer. Majority of the patients show positive response to surgical or medical castration, while many patients show disease relapse after the treatment. Genomic profiling has proven that the deregulated PI3K, Ras/Raf, MAPK and EGFR signaling pathways confer survival and invasion advantage to the cancer cells.

Protein interaction studies of curli fimbriae in Escherichia coli biofilms.

Catheter-associated urinary tract infections (CAUTIs) caused by biofilms on indwelling medical devices are the most common type of nosocomial infections, a major health concern due to complications and frequent recurrence. The infections are most often caused by Escherichia coli. Curli are proteinaceous components of a complex extracellular matrix produced by various strains of Enterobacteriaceae.

Virtual screening of a MDR-TB WhiB6 target identified by gene expression profiling.

Multidrug resistance in M. tb has become a huge global problem due to drug resistance. Hence, the treatment remains a challenge, even though short term chemotherapy is available.

Phytochemical derivatives targeting fliJ flagellar protein from .

Approximately 50 per cent of nosocomial infections are caused by the use of indwelling medical devices. The surfaces of devices are ideal sites of attachment for bacterial cells and an increase in biofilm formation. Biofilms have been a constant concern due to their complex extracellular matrix (ECM) resulting in multiple drug resistance.

Molecular docking analysis of phytoconstituent from Momordica charantia with Guanylate Cyclase catalytic domain.

Soluble guanylate cyclase (sGC) is a type of lyase enzyme with profoundly increasing importance in treatments of cardiovascular and neurodegenerative disorders. Modulation of sGC activity demonstrated beneficial effects against Parkinson's disease by reducing glutamate excitotoxicity. It is of interest to evaluate the pharmacological activity of Momordica charantia phytoconstituent (DGalacturonic acid) and ODQ with catalytic domain of sGC enzyme, using Autodock version 4.

Meta-analysis study to evaluate the association of MTHFR C677T polymorphism with risk of ischemic stroke.

Ischemic stroke is a condition characterized by reduced blood supply to part of the brain, initiating the ischemic cascade, leading to dysfunction of the brain tissue in that area. It is one of the leading causes of death and disability and is estimated to cause around 5.7 million deaths worldwide.

Pheophytin a isolated from the seagrass Syringodium isoetifolium plausibly blocks umuC proteins of select bacterial pathogens, in silico.

Aims: This investigation is designed to evaluate the antibacterial efficiency of the noodle grass Syringodium isoetifolium, which is commonly found in the Indian coastal waters. Also, this study characterizes the active compound and predicts the mode of action in silico.

Methods And Results: Human pathogenic bacteria were treated with crude metabolites of S.

Insights on the structural perturbations in human MTHFR Ala222Val mutant by protein modeling and molecular dynamics.

Methylenetetrahydrofolate reductase (MTHFR) protein catalyzes the only biochemical reaction which produces methyltetrahydrofolate, the active form of folic acid essential for several molecular functions. The Ala222Val polymorphism of human MTHFR encodes a thermolabile protein associated with increased risk of neural tube defects and cardiovascular disease. Experimental studies have shown that the mutation does not affect the kinetic properties of MTHFR, but inactivates the protein by increasing flavin adenine dinucleotide (FAD) loss.

Relevance of systems biological approach in the differential diagnosis of invasive lobular carcinoma & invasive ductal carcinoma.

Breast cancer is a malignant neoplasm originating from breast tissue, most commonly from the inner lining of milk ducts or the lobules that supply the ducts with milk. ILCs and IDCs vary from each other with respect to various histological, biological and clinical features. Remarkably, ductal tumors tending to form glandular structures, whereas lobular tumors are less cohesive and tends to invade in single file.