For employing computational tools for drug discovery in the area of medicinal chemistry by carbohydrates, methyl α-D-glucopyranoside and its ten acylated derivatives have picked up. At first, HOMO, LUMO, energy gap been obtained DFT method, as well chemical reactivity global descriptors, such softness, electron affinity, ionization potential, electronegativity, hardness, electrophilicity index...

Zinc(II) complexes of antipodal beta-tetrasubstituted meso-tetraphenylporphyrin with trifluoromethyl (Zn(TPP(CF(3))(4)) (1a)), bromine (Zn(TPPBr(4)) (2a)), and methyl groups (Zn(TPP(CH(3))(4)) (3a)) were synthesized in order to examine the steric and the electronic effects of trifluoromethyl groups on the macrocycle. The analysis of X-ray crystal structures of the five-coordinate complexes Zn(T...

The conducting polymers (CPs) are the important materials due to their large surface area, high thermal stability, good conductivity, easy shape, process and properties can be tuned by modifying structures or processing. Few have emerged as potential candidate for determination of a few anti-cancer drugs. In present study, sensing ability Poly-pyrrole (poly-py) has been investigated with withou...

The infrastructure features of the spent mushroom substrate (SMS) were detected and explored based on experimental data acquired from Fourier Transform Infrared Spectroscopy, Pyrolysis–Gas Chromatography/Mass Spectrometry as well Thermogravimetric Analysis. Further, molecular simulation methods combined with diverse testing technologies to build 2D associated 3D models cellulose, hemicellulose,...

Atenolol was examined as a copper corrosion inhibitor in 1M nitric acid solution using the mass loss technique and quantum chemical studies, based on density functional theory (DFT) at B3LYP level with base 6-311G (d,p). The inhibitory efficiency of molecule increases increasing concentration temperature. adsorption surface follows modified Langmuir model. thermodynamic quantities activation we...

Self-assembled-monolayers (SAMs) of aromatic thiolates on metal surfaces are candidates for molecular “quantum dots” or “wires”. We probe the interfacial electronic structure using two-photon photoemission in SAMs of pentafluorothiophenolate (C6F5S) on Cu(111). Compared to gas-phase C6F5SH, the σ* LUMO in the assembled molecule is stabilized by 3.1 eV and the HOMO-LUMO gap is reduced by 5.7 eV....

As cancer is the top killer diseases in the world, the scientists and researchers have been searching the new drugs and remedy methods. Most of the anticancer drugs are organic compounds which were approved by the FDA while metallodrugs are very rare. In the present time, some palladium and rhodium complexes are going to use as anticancer molecules. The palladium (II) complex has higher antican...