Biosurfactants are surface-active compounds produced by a wide range of microorganisms. They have both hydrophobic and hydrophilic domains and can decrease the surface tension and the interfacial tension of growth medium. Biosurfactants have different chemical structures like-lipopeptides, glycolipids, neutral lipids and fatty acids. They are biodegradable non-toxic biomolecules that show strong emulsification of hydrophobic compounds. They have the ability to form stable emulsions. The low water-solubility of these compounds restricts their availability to microorganisms. Surfactants secreted by microbes enhance the bioavailability of such hydrophobic compounds for bioremediation. Therefore, biosurfactant-enhanced solubility of pollutants has prospective applications in bioremediation. Biosurfactants are useful in a variety of industrial processes, and are also of vital importance to the microbes in adhesion, emulsification, and bioavailability, desorption and defense strategy. Therefore, it is of interest to identify biosurfuctantproducing strain of bacteria from brackish water. The microbial samples were isolated from the Chilika Lake, odisha, India and were tested for its biosurfactant property by various biochemical methods. 16S rRNA was sequenced using Sanger dideoxy sequencing method to characterize the biosurfuctant producing strain. The new Bacillus subtilis strain ANSKLAB03 isolated from 40 samples was deposited in GenBank with accession number KU523257.
Mammalian target of rapamycin (mTOR) is a key regulator of cell growth, proliferation and angiogenesis. mTOR signaling is frequently hyper activated in a broad spectrum of human cancers thereby making it a potential drug target. The current drugs available have been successful in inhibiting the mTOR signaling, nevertheless, show low oral bioavailability and suboptimal solubility. Considering the narrow therapeutic window of the available inhibitors, through computational approaches, the present study pursues to identify a compound with optimal oral bioavailability and better solubility properties in addition ensuing high affinity between FKBP12 and FRB domain of mTOR. Current mTOR inhibitors; Everolimus, Temsirolimus Deforolimus and Echinomycin served as parent molecules for similarity search with a threshold of 95%. The query molecules and respective similar molecules were docked at the binding cleft of FKBP12 protein. Aided by MolDock algorithm, high affinity compounds against FKBP12 were retrieved. Patch Dock supervised protein-protein interactions were established between FRB domain of mTOR and ligand (query and similar) bound and free states of FKBP12. All the similar compounds thus retrieved showed better solubility properties and enabled better complex formation of mTOR and FKBP12. In particular Everolimus similar compound PubChem ID: 57284959 showed appreciable drugs like properties bestowed with better solubility higher oral bioavailability. In addition this compound brought about enhanced interaction between FKBP12 and FRB domain of mTOR. In the study, we report Everolimus similar compound PubChem ID: 57284959 to be potential inhibitor for mTOR pathway which can overcome the affinity and solubility concerns of current mTOR drugs.AbbreviationsmTOR - Mammalian Target of Rapamycin, FRB domain - FKBP12-rapamycin associated protein, FKBP12 - FK506-binding protein 12, OPLS - Optimized Potentials for Liquid Simulations, Akt - RAC-alpha serine/threonine-protein kinase, PI3K - phosphatidylinositide 3-kinases.
Cresols are ubiquitous due to industrial production and natural presence. o-cresol (2-methyl phenol) is highly toxic to both fauna and flora. It has been included in the EPA list as one of the priority pollutants. The deleterious effects of pesticides, herbicides, and many other chemical compounds on seed germination are known. However, the effect of o-cresol on seed germination is not known. Therefore, it is of interest to study the effect of o-cresol on germination of 13 different vegetable crop seeds using standard Filter Paper Method. There is no effect on germination for brinjal, red chili, and (green gram, chickpea, cucumber, tomato, fenugreek, cowpea, Green pea, coriander, and spinach, seeds even at 1500 mg/l of o-cresol However, okra and mustard were found to be sensitive to ocresol. Germination of mustard under controlled concentration of o-cresol showed similar results by soil method. It was found that germination percentage and seedling vigour (Vigour Index) was reduced by o-cresol. The percent germination was reduced to 64 and 12 at 25 and 50 mg o-cresol/kg soil as against 100% in the case of untreated control. The vigour index was reduced to 160 and 10, respectively as against of 646 that for the control. The viability of seeds by 2,3,5 - tetrazolium trichloride (TTC) test showed that a considerable reduction was observed at 200mg/l o-cresol. Reduced protease and amylase activity in o-cresol shows inhibited mustard generation. However, mustard generation inhibition was restored by the bioremediation of o-cresol using Pseudomonas monteilii SHY. Thus, the biodegradation effects of o-cresol by Pseudomonas monteilii SHY on mustard seed germination are shown.
Multiple cytokines play a pivotal role in the pathogenesis of Rheumatoid Arthritis by inducing intracellular signaling and it is known that the members of the Janus kinase (JAK) family are essential for such signal transduction. Janus kinase 3 is a tyrosine kinase that belongs to the Janus family of kinases. Drugs targeting JAK3 in the treatment of Rheumatoid arthritis is relevant. Therefore, it is of interest to design suitable inhibitors for JAK3 dimer using molecular docking with Molegro Virtual Docker. The compound possessing the highest affinity score is subjected to virtual screening to retrieve inhibitors. The compound SCHEMBL19100243 (PubChem CID-76749591) displays a high affinity with the target protein. The affinity scores of this compound are more than known drugs. ADMET analysis and BOILED Egg plot provide insights into this compound as a potent inhibitor of JAK3.
Phenytoin (PHT) and Carbamazepine (CBZ) are excellent sodium channel blockers administered in clinical treatment of epileptic seizures. However, the narrow therapeutic range and limited pharmacokinetics of these drugs have raised serious concerns in the proper management of epilepsy. To overcome this, the present study attempts to identify a candidate molecule with superior pharmacological profile than PHT and CBZ through In silico approaches. PHT and CBZ served as query small molecules for Tanimoto based similarity search with a threshold of 95% against PubChem database. Aided by MolDock algorithm, high affinity similar compound against each query was retrieved. PHT and CBZ and their respective similar were further tested for toxicity profiles, LC 50 values and biological activity. Compounds, NSC403438 and AGN-PC-0BPCBP respectively similar to PHT and CBZ demonstrated higher affinity to sodium channel protein than their respective leads. Of particular relevance, NSC403438 demonstrated highest binding affinity bestowed with least toxicity, better LC 50 values and optimal bioactivity. NSC403438 was further mapped for its structure based pharmacophoric features. In the study, we report NSC403438 as potential sodium channel blocker as a better candidate than PHT and CBZ which can be put forth for pharmacodynamic and pharmacokinetic studies.AbbreviationsAEDs - Antiepileptic drugs, BLAST - Basic Local Alignment Search Tool, CBZ - Carbamazepine, GEFS+ - Generalized Epilepsy with Febrile Seizures Plus, GPCR - G Protein Coupled Receptor, Nav - Sodium channel with specific voltage conduction, PDB - Protein Data Bank, PHT - Phenytoin, PIR - Protein Information resources, SAVES - Structural Analysis and Verification Server, VGSC - Voltage-gated Sodium channels.
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