Development of Viroreaper sanitization chamber for COVID 19.

The whole world at present is dealing with the COVID 19 pandemic. As per studies worldwide SARS-CoV-2 by sequencing analysis is 95% homogenous similar to the bat coronavirus and almost 70% similar to the SARS-CoV-1. SARS CoV 2 is a respiratory problem which in its worst form of disease causes ARDS and hampers the patient's ability to breathe on his own and has to be put on Ventilator.

Inhibition activities of catechol diether based non-nucleoside inhibitors against the HIV reverse transcriptase variants: Insights from molecular docking and ONIOM calculations.

The therapeutic effectiveness of the catechol diether analogs against both the wild-type and drug-resistant reverse transcriptase (RT) mutants of HIV strains are investigated by performing molecular docking and hybrid ONIOM calculations. The docking protocol has been used to predict the binding modes of the non-nucleoside inhibitors inside the active site cavity of the viral enzymes. For each enzyme-inhibitor adduct, the predicted docked poses are assessed by employing different scoring function based programs.

Noncovalent interaction assisted fullerene for the transportation of some brain anticancer drugs: A theoretical study.

The treatment of brain cancer like glioblastoma multiforme often uses chemotherapeutic drugs like temozolomide, procarbazine, carmustine, and lomustine. Fullerene loaded with these drugs help to cross the blood brain barriers. The adsorptions of the four drug molecules on the surface of the fullerene are studied mostly by using density functional theory (DFT) based method at the M06-2X/6-31G(d) level of calculations.

Prediction of binding modes and affinities of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide inhibitors to the carbonic anhydrase receptor by docking and ONIOM calculations.

Inhibition activities of a series of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamides against the human carbonic anhydrase II (HCAII) enzyme have been explored by employing molecular docking and hybrid QM/MM methods. The docking protocol has been employed to assess the best pose of each ligand in the active site cavity of the enzyme, and probe the interactions with the amino acid residues. The docking calculations reveal that the inhibitor binds to the catalytic Zn(2+) site through the deprotonated sulfonamide nitrogen atom by making several hydrophobic and hydrogen bond interactions with the side chain residues depending on the substituted moiety.

A novel chromo- and fluorogenic dual sensor for Mg(2+) and Zn(2+) with cell imaging possibilities and DFT studies.

A diformyl-p-cresol (DFC)-8-aminoquinoline based dual signaling probe was found to exhibit colorimetric and fluorogenic properties on selective binding towards Mg(2+) and Zn(2+). Turn-on fluorescent enhancements (FE) as high as 40 fold and 53 fold in 9 : 1 MeCN/water (v/v) at pH 7.2 in HEPES buffer for Mg(2+) and Zn(2+), respectively, were observed.

Theoretical investigation of electronic states and spectroscopic properties of tellurium selenide molecule employing relativistic effective core potentials.

Ab initio based relativistic configuration interaction calculations have been performed to study the electronic states and spectroscopic properties of tellurium selenide (TeSe) - the heaviest heteronuclear diatomic group 16-16 molecule. Potential energy curves of several spin-excluded (Λ-S) electronic states of TeSe have been constructed and spectroscopic constants of low-lying bound Λ-S states within 3.85 eV are reported in the first stage of calculations.

A novel thermally stable hydroperoxo-copper(II) complex in a Cu(N2O2) chromophore of a potential N4O2 donor Schiff base ligand: synthesis, structure and catalytic studies.

The generation and study of metal-hydroperoxo/metal-peroxo (LCu(II)-OOH or LCu(II)-OO˙) complexes is a fascinating area of research of many chemical and biochemical researchers, because of their involvement as active intermediates in many biological and industrial catalytic oxidation processes. For this purpose we have designed a bulky hexa-coordinating ligand with potential N4O2 donor atoms which could provide an opportunity to synthesize a mononuclear Cu(II) complex with an aim to utilize it in the catalytic oxidation of aromatic hydrocarbons by an environmentally benign oxidant, H2O2. The Cu(II) complex (1) was structurally characterized and found to have square-planar geometry with the two pyrazolyl groups remaining in dangling mode.

Theoretical studies of the electronic spectrum of tellurium monosulfide.

Ab initio based multireference singles and doubles configuration interaction (MRDCI) study including spin-orbit coupling is carried out to explore the electronic structure and spectroscopic properties of tellurium monosulfide (TeS) molecule by employing relativistic effective core potentials (RECP) and suitable Gaussian basis sets of the constituent atoms. Potential energy curves correlating with the lowest and second dissociation limit are constructed and spectroscopic constants (T(e), r(e), and ω(e)) of several low-lying bound Λ-S electronic states up to 3.68 eV of energy are computed.

Air oxygenation chemistry of 4-TBC catalyzed by chloro bridged dinuclear copper(II) complexes of pyrazole based tridentate ligands: synthesis, structure, magnetic and computational studies.

Four dinuclear bis(μ-Cl) bridged copper(II) complexes, [Cu(2)(μ-Cl)(2)(L(X))(2)](ClO(4))(2) (L(X) = N,N-bis[(3,5-dimethylpyrazole-1-yl)-methyl]benzylamine with X = H(1), OMe(2), Me(3) and Cl(4)), have been synthesized and characterized by the single crystal X-ray diffraction method. In these complexes, each copper(II) center is penta-coordinated with square-pyramidal geometry. In addition to the tridentate L(X) ligand, a chloride ion occupies the last position of the square plane.

A highly selective and sensitive in vivo fluorosensor for zinc(II) without cytotoxicity.

A highly selective and sensitive fluorescent Zn(2+) sensor, 2,6-bis(2-hydroxy-benzoic acid hydrazide)-4-methylphenol (1), was designed and synthesized. In aqueous THF (4 : 6 v/v) ligand 1 induces a 2 : 1 complex formation with respect to Zn(2+) at physiological pH. This probe features visible light excitation(390 nm) and emission (490 nm) profiles, excellent selectivity responses for Zn(2+)over other competing biological metal ions with K(d) < 1 pM(2), LOD < 1 ng L(-1) and about 680 fold enhancement in fluorescent intensity upon Zn(2+) binding.

Configuration interaction study of the electronic states and spectroscopic properties of selenium monoxide.

The electronic spectrum of the selenium monoxide (SeO) molecule has been studied theoretically by using ab initio based multireference singles and doubles configuration interaction (MRDCI) methodology, which includes relativistic effective core potentials (RECP) and suitable Gaussian basis sets of the atoms. Potential energy curves of several electronic states correlating with the lowest and second dissociation limit are constructed. Spectroscopic parameters, namely Te, re, and ωe of 10 bound Λ-S states of the molecule within 4.

MRDCI study of the low-lying electronic states of PbSi.

Electronic states of the PbSi molecule up to 4 eV have been studied by carrying out ab initio based MRDCI calculations which include relativistic effective core potentials (RECPs) of both the atoms. The use of semicore RECPs of Pb produces better dissociation limits than the full-core one. However, the (3)P(0)-(3)P(1) splitting due to Pb is underestimated by about 4000 cm(-1).

Unprecedented π···π interaction between an aromatic ring and a pseudo-aromatic ring formed through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and DFT calculations.

A combination of a single crystal X-ray diffraction study and density functional theory calculations has been applied to a bidentate Schiff base compound to elucidate different cooperative non-covalent interactions involved in the stabilization of the keto form over the enol one in the solid state. The single crystal X-ray structure reveals a remarkable supramolecular assembly of the keto form through a cyclic hydrogen bonded dimeric motif. The most interesting feature in the supramolecular assembly is the formation of a 'dimer of dimer' motif by π···π, CH···π and N···O/O···O interactions in which the π···π interaction involving the aromatic phenyl ring and the intramolecularly hydrogen bonded pseudo-aromatic ring of the keto form lying just above or below the phenyl ring of the other dimer seems to be unprecedented.

Excited states of SnSi: a configuration interaction study.

Electronic structure and spectroscopic properties of the ground and low-lying excited states of SnSi within 4 eV have been investigated by using a multireference singles and doubles configuration interaction (MRDCI) method that includes relativistic effective core potentials. Potential energy curves of a number of Lambda-S states of singlet, triplet, and quintet spin multiplicities are constructed. Spectroscopic parameters (T(e), r(e), omega(e), D(e), and mu(e)) of 27 bound Lambda-S states are reported.

Theoretical studies of the low-lying states of GeSi+.

Electronic structure and spectroscopic properties of the ground and low-lying excited states of GeSi+ have been studied by using multireference singles and doubles configuration interaction (MRDCI) method that includes relativistic effective core potentials of Ge and Si atoms. At least 17 Lambda-Sigma bound states of GeSi+ are reported within 5 eV. Potential energy curves of 24 Lambda-Sigma states which correlate with the lowest two dissociation limits, Ge+(2Pu)+Si(3Pg) and Ge(3Pg)+Si+ (2Pu) are constructed.

Geometrical isomers of [TEAH][Co(LSe)2].xH2O: synthesis, structural, spectroscopic and computational studies.

Trans-1, [HNEt3][CoIII(LSe)2].H2O and cis-1, [HNEt3][CoIII(LSe)2].3H2O have been synthesized and characterized by single-crystal X-ray studies.

Electronic states and spectroscopic properties of SiTe and SiTe+.

Ab initio based configuration interaction calculations have been carried out to study the low-lying electronic states and spectroscopic properties of the heaviest nonradioactive silicon chalcogenide molecule and its monopositive ion. Spectroscopic constants and potential energy curves of states of both SiTe and SiTe+ within 5 eV are reported. The calculated dissociation energies of SiTe and SiTe+ are 4.

Electronic states of SnS and SnS+: a configuration interaction study.

Ab initio based multireference configuration interaction calculations are carried out for SnS and its monopositive ion using effective core potentials. Potential energy curves and spectroscopic constants of the low-lying states of SnS and SnS+ are computed. The ground-state dissociation energies of the neutral and ionic species are about 4.

Relativistic configuration interaction study of the electronic spectrum of SnTe and SnTe+.

Ab initio based relativistic configuration interaction calculations have been performed to study the electronic spectrum of the heaviest tin chalcogenide and its monopositive ion. Potential energy curves and spectroscopic constants of low-lying states of both species within 7 eV are reported. The ground-state dissociation energies of SnTe and SnTe+ are computed to be 3.

A kinetic investigation of the flocculation of alumina with polyacrylic acid.

Using a model colloidal system of alumina and polyacrylic acid (PAA), the kinetics of flocculation was investigated at low polymer concentrations and short durations (on the order of seconds). The polymer-induced flocculation processes obeyed Von Smoluchowski's bimolecular rate equation. Increases in the concentration of the polymer resulted in higher rate constants for the flocculation process.