Background: There is an urgent demand of drug or therapy to control the COVID-19. Until July 22, 2021 worldwide total number cases reported more than 192 million and deaths 4.12 million. Several countries have given emergency permission for use repurposed drugs treatment COVID-19 patients. This report presents a computational analysis on repurposing drugs—tenofovir, bepotastine, epirubic...

Cefixime, a third-generation semi-synthetic cephalosporin antibiotic was used as copper corrosion inhibitor in 1M HNO3 solution. The study conducted through the weight loss technique at 298 - 318 K and theoretical studies based on quantum chemistry. studied drug inhibited of over cefixime concentration range (0.02 2 mM). inhibition efficiency increased with an increase to reach 91.07% mM, but d...

Thiophene and sulfonamide derivatives serve as biologically active compounds, used for the manufacture of large numbers new drugs. In this study, 11 selected thiophene were computed their geometric parameters, such hyperpolarizability, chemical hardness (ƞ), electronic potential (μ), electrophilicity index (ω), ionization (I), electron affinity (A). addition, FT-IR UV-Vis spectra also simulated...

The electronic effects of Rh(II)-mediated carbenoid intramolecular C-H insertion have been intensively investigated. The chemo-, regio-, and stereoselectivity of the reaction have been observed to be affected by the electrophilicity of the carbene-Rh intermediate, the substituents on the carbon at which the C-H insertion occurs, and steric and conformational factors.1 It has been well documente...

International water security has become unprecedentedly complicated, therefore, effective and selective removal of hazardous materials, especially toxic heavy metal ions, are significant for effluent purification. In this regard, ion-imprinted polymers with special recognition cavities have received much attention. However, configuration screening performance optimization functional materials b...

In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B12N12 on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific ...

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

We report the arylation and heteroarylation of α,α-difluoro-α-(trimethylsilyl)acetamides with aryl and heteroaryl bromides catalyzed by an air- and moisture-stable palladacyclic complex containing P(t-Bu)2Cy as ligand. A broad range of electronically varied aryl and heteroaryl bromides underwent this transformation to afford α-aryl-α,α-difluoroacetamides in high yields. Due to the electrophilic...

in the present work, the regioselectivity for a series of diels–alder reactions (4 reactions) has beenstudied using hardness, electrophilicity and polarizability of products.furthermore,thermodynamicand kinetic calculations have been done. in all results predicted pararegioisomer is more favorableregioisomerinthese investigated reactions.all calculations have been done at the dft-b3lyp/6-31g(d)...