R. N. S. Yadav

Highly effective antibiofilm coating of silver-polymer nanocomposite on polymeric medical devices deposited by one step plasma process.

Foleys catheters were coated with Silver (Ag), plasma polymerized aniline (PPAni) and Ag-PPAni composite by plasma based deposition processes which were characterized by XRD, EDX, SEM, and FT-IR spectroscopy and bioassays were performed to validate their efficacies to kill planktonic cells as well as to remove biofilm. The analyses confirmed the formation of Ag nanoparticles (AgNPs), PPAni and Ag-PPAni composite and also corroborated their successful deposition over the catheters. Antibacterial assays showed that coated catheters were capable of killing planktonic cells of most commonly encountered uropathogens and equally capable of eradicating biofilm formation by the uropathogens as evident from the reduced cfu/ml. UV-vis spectroscopy results showed that the nanoparticle coated catheters were capable of gradual release of AgNPs, killing all planktonic cells in solution over the time. Foleys catheters coated with AgNPs and their composites by one step plasma process were non-toxic devices capable of killing planktonic cells and proficient in eradicating biofilm formation which could be used to cutback the likelihood of the catheter related complications.

Comparative mode of action of some terpene compounds against octopamine receptor and acetyl cholinesterase of mosquito and human system by the help of homology modeling and Docking studies

Article history: Received on: 04/01/2013 Revised on: 21/01/2013 Accepted on: 05/02/2013 Available online: 27/2/2013 Mosquitoes are vectors of many diseases like malaria, encephalitis, dengue, filaria, yellow fever etc. and thus possess severe threat to public health. Essential oils of some aromatic plants and many pure terpene compounds have been reported effective against different strains of mosquitoes by many authors. In the present investigation, five reported terpene compounds namely eugenol, geraniol, coumarin, eucalyptol and carvacrol were allowed to dock against octopamine receptor and acetyl cholinesterase protein models of Aedes aegypti and Homo sapiens to evaluate their comparative efficacy in terms of docking performance. All the compounds were found to dock with both the protein models of the two animal systems while some of them were found to better perform against the protein models of A.aegypti than the protein models of H.sapiens which can further be explored in mosquito control programme as a comparatively safe compound(s). The results are discussed on the basis of energy value. 3D structures of proteins were modeled using Modeller9v8. The structures assessment were established using the Procheck, WhatCheck and WhatIF server of Swiss Model Workspace. Ligands were prepared using the Commercial Software Exome Horizon.

Binding Energy calculation of GSK-3 protein of Human against some anti-diabetic compounds of Momordica charantia linn (Bitter melon)

Diabetes is one of the major life threatening diseases worldwide. It creates major health problems in urban India. Glycogen Synthase Kinase-3 (GSK-3) protein of human is known for phosphorylating and inactivating glycogen synthase which also acts as a negative regulator in the hormonal control of glucose homeostasis. In traditional medicine, Momordica charantia is used as antidiabetic plant because of its hypoglycemic effect. Hence to block the active site of the GSK-3 protein three anti-diabetic compounds namely, charantin, momordenol & momordicilin were taken from Momordica charantia for docking study and calculation of binding energy. The aim of present investigation is to find the binding energy of three major insulin-like active compounds against glycogen synthase kinase-3 (GSK-3), one of the key proteins involved in carbohydrate metabolism, with the help of molecular docking using ExomeTM Horizon suite. The study recorded minimum binding energy by momordicilin in comparison to the others.

Variability in Grain Quality Characters of Upland Rice of Assam, India

The grain quality of 100 upland/ahu rice genotypes from Assam, India was assessed. The characteristics measured were grain length, grain width, cooked grain length, cooked grain width, grain elongation ratio after cooking, grain widening ratio after cooking, alkali spreading value, gel consistency, as well as starch, amylose, amylopectin and total soluble sugar contents. Considerable genetic variability among the 100 rice genotypes was observed for the characteristics under study. Analysis of variance revealed highly significant differences among the genotypes for all the characteristics. The difference between genotypic coefficient of variation (GCV) and phenotypic coefficient of variation (PCV) was very small for all the characteristics analyzed. High GCV and PCV were found in the characteristic of total soluble sugar content followed by alkali spreading value. The high values for these traits signify the scope for selection to develop superior genotypes. High heritability was recorded in all the characteristics analyzed along with diverse genetic advance which varied from 9.71% to 52.83%. The characteristic of total soluble sugar content showed high heritability with high genetic advance, whereas alkali spreading value and grain widening ratio presented high heritability with moderate genetic advance. This implies that these characteristics are mainly under additive gene effects and could be relied upon further selection based on phenotypic performance. The genotypic correlation coefficient was higher than the phenotypic correlation coefficient, indicating strong inherent associations among the characteristics studied.

Genetic diversity in upland rice of Assam assessed through SSR markers

The genetic diversity in 100 upland rice germplasm of Assam, was analyzed using 120 SSR markers, of which 98 (81.66%) showed useful polymorphism with a total of 183 alleles. The number of alleles ranged from one to three with an average value of 1.867 per locus. The markers showed an average effective number of alleles to be 1.73, average Neis gene diversity was 0.393, and average Shannons Information Index was 0.556. The effective number of alleles and Shannons information index showed positive correlation with the observed number of alleles. The resolving power of the 98 SSR primers ranged from 0.72 for primer RM38 to 2.82 for primer RM592. SSR generated an average similarity of 0.460 with similarity ranging from 0.07 to 1.00. Sufficient diversity was detected among the accessions. A basic molecular database was created for upland rice genotypes, which will be useful to identify and map useful genes that are harbored by these germplasms.

Design, virtual screening and docking study of novel NS3 inhibitors by targeting protein-protein interacting sites of dengue virus - a novel approach.

Currently dengue is a serious disease which has become a global burden in the last decade. Unfortunately, there are no effective drugs and vaccines against this disease. DENV non-structural protein (NS) 3, which is viral protease which is a potential target for antiviral therapy. Targeting this we performed homology modeling and protein-protein docking study of NS3 with NRBP (Nuclear Receptor Binding Protein) of human as it has been proved that NS3 of DENV interacts with NRBP which causes cellular trafficking in human cell. To carry out search of novel DENV protease inhibitors by in silico screening panduratin molecule was selected. 65 novel compounds were designed which involved substituting positions 1-5 of the benzyl ring A (4hydroxy-panduratinA) with various substituents. The protein-protein docking showed that the aminoacid residues of NS3 which were interacting with NRBP were found to be Ala 325, Asp 324, Phe 326, Asp 335, Glu 336, Glu 328, Asp 485, Gln 478, Arg 459, Gly 446 and Leu 480. These residues were targeted by the ligands which showed excellent binding affinity as binding energy. The ligand PKP10 showed lowest binding energy. It is also observed that the interface residues participated in the protein-protein interaction are being inhibited by the ligands.

Novel Insights into the Molecular Interaction of a Panduratin A Derivative with the Non Structural Protein (NS3) of Dengue Serotypes: A Molecular Dynamics Study

BACKGROUND The ligand PKP10 having substitution of Cl- at R2 and R3 positions of ring A of Panduratin A i.e., ((1R,2S,5S)-5-(2,3-dichlorophenyl)-3-methyl-2-(3-methylbut-2-nyl)cyclohex-3- enyl)(2,6-dihydroxy-4-methylphenyl)methanone hydrate) has been observed to block the Nuclear Receptor Binding Protein binding site of Non Structural protein 3 in all dengue serotypes. In continuation with our earlier study, we have reported sixty novel Panduratin A derivatives compounds where substitution was done in positions 2 and 3 position of the benzyl ring A of Panduratin A with various substituents. METHODS We selected ((1R,2S,5S)-5-(2,3-dichlorophenyl)-3-methyl-2-(3-methylbut-2-nyl)cyclohex-3- nyl) (2,6-dihydroxy-4-methylphenyl) methanone hydrate) (PKP10) for molecular dynamics (MD) simulations as it constantly produced lowest CDocker interaction energy of among all the sixty five derivatives. The CDocker interaction energy was predicted to be -140.804, -79.807, -78.217 and -84.073 Kcalmol-1 respectively against NS3 protein of dengue serotypes (DENV1-4). To understand the dynamics of the PKP10 with NS3 protein, each complex was subjected to molecular dynamics simulations of 50 ns in aqueous solution. MD (Molecular Dynamics) simulation study revealed that the binding of ligand PKP10 at the active site of NS3 induces a conformational change in all serotypes which was well supported by principal component analysis. RESULT To the best of our knowledge, this is first ever study which provided atomistic insights into the interaction of PKP10 with NS3 protein of dengue serotypes. CONCLUSION The result from our study along with in vitro studies is expected to open up better avenues to develop inhibitors for dengue virus in the near future.