Systematic green synthesis of silver oxide nanoparticles for antimicrobial activity.

In this present research, we succeeded in synthesizing nanostructured silver particles (NS-AgPs) using bio active agent present in the leaf extracts of Cleome gynandra (CG) under green synthesis. While adding silver nitrate (AgNO) solution in green extracts of CG leaf containing bio compound, the mixture turns from yellow to reddish brown, as a consequence of existence of nanostructured silver particles (NS-AgPs) and later UV instrument is used to obtain the Ultraviolet visible spectroscopy (UV-vis) spectra to confirm existing nanostructured silver particles (NS-AgPs) in aqueous solutions (synthesized sample). To confirm existing functional groups in NS-AgPs, the fourier transform infrared spectroscopy (FTIR) study is carried throughout this research.

Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug.

The vibrational, electronic and charge transfer studies on 2-bromo-6-methoxynaphthalene (2BMN) were done using DFT method with B3LYP/6-311++G(d,p) theory using GAUSSIAN 09W software. Theoretical and experimental investigations on FT-IR and FT Raman were executed on 2BMN. The calculated vibrational wavenumbers were scaled using suitable scaling factors and vibrational assignments were done to all modes of vibrations using Potential Energy Distribution (PED).

Immune response gene coexpression network analysis of Arachis hypogaea infected with Aspergillus flavus.

Aspergillus flavus (A. flavus) infection and aflatoxin contamination is a major bottleneck for peanut cultivation and value chain industry. In this study, a transcriptomic network study was conducted by retrieving publically available RNA-seq datasets of resistant and susceptible peanut varieties infected by A.

Chitin derivatives of NAG and chitosan nanoparticles from marine disposal yards and their use for economically feasible fish feed development.

Globally, the disposal of shellfishery waste is a major challenge and causes a risk to the coastal region. For potential development in aquaculture, the use of safe supplements to improve fish production and health is important. Chitosan (CS) used as feed additives for several fish species that enhanced production and immunity.

Studies on the spectrometric analysis of metallic silver nanoparticles (Ag NPs) using Basella alba leaf for the antibacterial activities.

In this present investigation, an aqueous Basella alba leaves extract was used to synthesize AgNPs. The green synthesis approach is carried out in our work due to non-toxic, less cost, and ecofriendly methods. FTIR spectra are used to confirm the biomolecules present in B.

A novel biogenic Allium cepa leaf mediated silver nanoparticles for antimicrobial, antioxidant, and anticancer effects on MCF-7 cell line.

In the present study, Allium cepa leaf extract was utilized to reduce the silver nitrate into the nanoscale range of silver ions (Ag NPs). The biosynthesized Ag NPs were extensively characterized by X-ray diffraction analysis (XRD), Dynamic light scattering analysis (DLS), UV-Visible spectroscopy (UV-vis), Transmission electron microscopy (TEM), Energy dispersive X-ray analysis (EDX) and Fourier transform infrared spectroscopy (FTIR). The antioxidant activity of synthesized Ag NPs was verified by DPPH assay.

Genetic interactions effects for cancer disease identification using computational models: a review.

Genome-wide association studies (GWAS) provide clear insight into understanding genetic variations and environmental influences responsible for various human diseases. Cancer identification through genetic interactions (epistasis) is one of the significant ongoing researches in GWAS. The growth of the cancer cell emerges from multi-locus as well as complex genetic interaction.

Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole: An antiprotozoal agent.

1-(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole (1EMI) CHNOS also known as Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic elucidations and computational aspects using density functional methods. Along with spectral conclusions, further investigations on fundamental reactive properties such as electrical, optical, nonlinear combined with DFT simulations were performed. Molecular docking procedure supports the results of chosen appropriate antiprotozoal agent based on ligand-protein interactions.

Genome-wide annotation, comparison and functional genomics of carbohydrate-active enzymes in legumes infecting .

Fusarium wilt caused by soil borne ascomycetes fungi which has host-specific forms known as  (ff. spp.), apparently requires plant cell wall degrading enzymes (PCWDE) for successful invasion.

Spectroscopic and quantum computational study on naproxen sodium.

The spectroscopic (FT-IR, FT-Raman, NMR), electronic (UV--Vis.), structural and thermodynamical properties of an anti-inflammatory analgesic called Naproxen Sodium, (s)-6-methoxy-α-methyl-2-naphthaleneacetic acid sodium salt are submitted by using both experimental techniques and theoretical methods as quantum chemical calculations in this work. The equilibrium geometry and vibrational spectra are calculated by using DFT (B3LYP) with 6-311++G (d,p) basis set using GAUSSIAN 09.

Synthesis of Substituted Isatins from the MBH Adduct of 1,5,6-Trisubstituted Isatins Using (2,4-Dinitrophenyl)hydrazine and K-10 Clay Explored as Protection-Deprotection Chemistry.

An interesting synthetic transformation of protection-deprotection chemistry in an isatin molecule is achieved. Morita-Baylis-Hillman (MBH) adduct formation used as protection of the C-3 position in the isatin molecule is reported. C-C bond cleavage in the MBH adduct of isatin with the help of phenylhydrazine and C=N bond cleavage in the phenylhydrazone derivative of isatin with the help of K10 clay are studied systematically and reported as deprotection.

Spectroscopic and structural investigations on modafinil by FT-IR, FT-Raman, NMR, UV-Vis and DFT methods.

Chiral sulfoxide based smart drug modafinil were studied experimentally and theoretically. Vibrational spectra were recorded in the mid IR region and electronic spectra were recorded in UV-Visible region. The molecular geometry, vibrational spectra, magnetic spectra and electronic spectra were simulated using Density Functional Theory (DFT) employed with B3LYP/6-311++G(d,p) basis set.

Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach.

2-[N-(carboxymethyl)anilino] acetic acid (PIDAA) molecule has been spectroscopically characterized and computationally investigated for its fundamental reactive properties by a combination of density functional theory (DFT) calculations, molecular dynamics (MD) simulations and molecular docking procedure. A comparison drawn between the simulated and experimentally attained spectra by FT-Raman and FT-IR showed concurrence. The natural bond orbital (NBO) analysis enabled in comprehending the stability and charge delocalization in the title molecule.

Structure based pharmacophore study to identify possible natural selective PARP-1 trapper as anti-cancer agent.

Inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) has turned out an innovative approach for cancer therapy due to its involvement in DNA repair pathways. Although several potent PARP-1 inhibitors have been identified, they exhibit high toxicity, resistivity and diverse pharmacological profile in clinical trials, which necessitate for extensive investigation and development of selective inhibitors. Therefore, the study aimed to identify selective natural PARP-1 inhibitors to reduce toxicity and resistivity with high potency.

Electrochemical detection and quantification of Reactive Red 195 dyes on graphene modified glassy carbon electrode.

Reactive Red 195 was detected from industrial waste samples electrochemically on graphene modified glassy carbon electrode (GCE), using both bare and surface changed GCE at different pH media from 1.0 to 13.0.

Exploring Morin as an anti-quorum sensing agent (anti-QSA) against resistant strains of Staphylococcus aureus.

Staphylococcus aureus an opportunistic pathogen, causes biofilm-associated infections like nosocomial and chronic disease, where quorum sensing plays vital role. Biofilm-associated infections are provocative due to antibiotic resistance and become major public health threat to human. Accordingly, there is an urgent need to identify novel compounds and groundbreaking methods to pervade and clear biofilm-associated infections.

Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug.

Spectroscopic profiling in terms of FT-IR, FT-Raman, UV-vis and NMR in addition to reactivity study by density functional theory (DFT) and molecular dynamics (MD) simulations of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (CHClN) have been discussed. In order to assign principal vibrational numbers, the Potential energy distribution (PED) analysis has been executed. Frontier molecular orbitals (FMOs) analysis in addition to the stabilization energy and natural hybrid orbital analysis has been done.

Crystal structure and Hirshfeld surface analysis of ethyl ()-4-[(4-hy-droxy-3-meth-oxy-5-nitro-benzyl-idene)amino]-benzoate.

The title Schiff base compound, CHNO, has an configuration with respect to the C=N bond, with a dihedral angle between the two benzene rings of 31.90 (12)°. There is an intra-molecular O-H⋯O hydrogen bond present forming an (6) ring motif.

Microwave hydrothermal synthesis of α-MnMoO nanorods for high electrochemical performance supercapacitors.

Pristine α-MnMoO nanorods were facilely prepared co-precipitation (Cp) and microwave hydrothermal (MH) methods. X-ray diffraction (XRD) patterns showed pure monoclinic crystalline phase α-MnMoO for the heat treated powder at 500 °C. Fourier Transform Infrared (FTIR) spectra showed that the chemical bond structure of α-MnMoO corresponds to the strong vibrational modes of Mo-O-Mo, Mo-O and Mo[double bond, length as m-dash]O.

Luminescence and structural characterization on praseodymium (Pr3+) doped potassium bromide (KBr) single crystals.

The luminescence properties of praseodymium (Pr ) ion in potassium bromide (KBr) host have been investigated. The excitation bands observed in the region 220-300 nm are attributed to the transitions from 4f level to the 5d crystal field splitting levels of Pr ion. Emission bands originated due to transition of P → H (564 nm), P → H (604 nm), D → P (721 nm) and P → F (659 nm) have been observed.

Isolation, identification and characterization of arsenic transforming exogenous endophytic sp. RPT from roots of .

The aim of the present study was to assess the arsenic (As) transformation potential of endophytic bacteria isolated from roots of plant. The endophytic bacterium was tested for minimal inhibitory concentration (MIC) against As. The endophytic strain RPT exhibited the highest resistance to As(V) (400 mg/l).

Classification of breast masses in ultrasound images using self-adaptive differential evolution extreme learning machine and rough set feature selection.

A method using rough set feature selection and extreme learning machine (ELM) whose learning strategy and hidden node parameters are optimized by self-adaptive differential evolution (SaDE) algorithm for classification of breast masses is investigated. A pathologically proven database of 140 breast ultrasound images, including 80 benign and 60 malignant, is used for this study. A fast nonlocal means algorithm is applied for speckle noise removal, and multiresolution analysis of undecimated discrete wavelet transform is used for accurate segmentation of breast lesions.

Synthesis, structural elucidation, antioxidant, CT-DNA binding and molecular docking studies of novel chloroquinoline derivatives: Promising antioxidant and anti-diabetic agents.

The synthesized novel chloroquinoline derivatives 1-(2-chloro-4-phenylquinolin-3-yl)ethanone (CPQE), 1-(2,6-dichloro-4-phenylquinolin-3-yl)ethanone (DCPQE), methyl 2,6-dichloro-4-phenylquinoline-3-carboxylate (MDCPQC),methyl 2-chloro-4-methylquinoline-3-carboxylate (MCMQC) were subjected to the elementary analysis like FT-IR, NMR and Mass spectra using GCMS. Also, single crystal X-ray diffraction study was executed for the compound MDCPQC. The crystal packing is stabilized by C-H…π and π-π interactions and also Chlorine-Chlorine short intermolecular contacts generating a three-dimensional supramolecular network.

Quantum mechanical, spectroscopic and docking studies of 2-Amino-3-bromo-5-nitropyridine by Density Functional Method.

Experimental and theoretical investigations on the molecular structure, electronic and vibrational characteristics of 2-Amino-3-bromo-5-nitropyridine are presented. The vibrational frequencies were obtained by DFT/B3LYP calculations employing 6-311++G (d, p) basis set. This was compared with experimental FT-IR and FT-Raman spectral data.