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Studies have shown that hydrazides and thier derivatives are used for pharmaceutical and medicinal purposes. At present, the whole world is suffering for COVID-19 virus. There are some vaccines or medicines available to treat this disease all over the world. Today the one fourth of the world's population is under lockdown condition. In this scenario, scientists from the whole world are doing different types of research on this disease. Being a molecular modeller, this inspires us to design new types of species (may be drugs) which may be capable for COVID-19 Protease. In the present effort, we have performed docking studies of title compounds with COVID-19 protein (6LU7) for anti-COVID-19 activity. A comparative quantum chemical calculations of molecular geometries (bond lengths and bond angles) of 4-Hydroxy Benzo Hydrazide (4HBH) and its newly designed derivatve [(E)-N′-((1H-Pyrrol-2-YL)Methylene) -4-Hydroxy Benzo Hydrazide and its isomers (I, II and III)] in the ground state have also been carried out due to its biological importance and compared with the similer type of compound found in literature i.e. benzohydrazide. The optimized geometry and wavenumber of the vibrational bands of the molecules have been calculated by density functional theory (DFT) using Becke's three-parameters hybrid functional (B3LYP/CAM-B3LYP) with 6-311G (d, p) as the basis set. Vibrational wavenumbers are compared with the observed FT-IR and FTRaman spectra of 4-Hydroxy Benzo Hydrazide. TDDFT calculations are also done on the same level of theory and a theoretical UV-vis spectrum of title molecules are also drawn. HOMO-LUMO analysis has been done to describe the way the molecule interacts with other species. Natural bond orbitals (NBO) analysis has been carried out to inspect the intra- and inter- molecular hydrogen-bonding, conjugative and hyper conjugative interactions and their second order stabilization energy. Nonlinear optical (NLO) analysis has been performed to study the non-linear optical properties of the molecule by computing the first hyperpolarizability. The variation of thermodynamic properties with temperature has been studied. QATIM analysis shows that hydrogen bonding occurs in 4HBH, isomer II and III respectively. © 2021 - IOS Press. All rights reserved.

Novel strong superacids HMF6 (M=Au, Ir, Os, Re, Ta, W) are proposed and are investigated with the help of DFT/B3LYP method and SDD basis set for 5d transition metals as well as 6-311++G (d) basis set for H and F atoms. These HMF6 superacids are composed with Bronsted/Lewis (MF5/HF). The stabilities of HMF6 are discussed with the help of structure, dissociation energy through HF channel, and normal mode analysis. The ΔEdisso>0 shows that all HMF6 superacids are energetically stable through HF dissociation channel. The gas phase acidity of HMF6 has been calculated by the Gibbs free deprotonation energy. All species of HMF6 belong to superacids having smaller deprotonation energy; 100% concentrated H2SO4 acids however predicted ΔGdep of HAuF6, is nearly equal to ΔGdep of HSbF6. The strength of acidity of HMF6 is closely related to vertical detachment energy (VDE) of their corresponding superhalogen anions $$ \kern0.5em {\mathrm{MF}}_6^{-} $$ . This study provide appropriate path to design new class of superacids which is more acidic than HSbF6. We have also modelled and discussed supersalt by the interaction of Li with MF6 superhalogen.

Unique superhalogen properties of Pt(CN)n complexes (n = 1–6) have been investigated under the quantum chemical formalism. The study involves theoretical calculations for both neutral and anionic forms of Pt(CN)n using density functional theory (DFT) with the hybrid functional B3LYP. In order to improve the accuracy of calculations, 6–311+G(d) basis set was implemented for CN moieties, whereas SDD basis set supplemented with Stuttgart/Dresden relativistic effective core potential was used for Pt atom. Long-range electron correlations in the subject molecules have been accounted for by using Grimme’s dispersion with the D3 damping function. HOMO-LUMO energy band gaps, vibrational frequencies, and dissociation energies of Pt(CN)n complexes have been calculated to investigate their relative stability as well as reactivity. Salt-forming capability of Pt(CN)n complexes has also been analyzed. Reliable low-cost investigations on superacidity properties of associated protonated species have been carried out keeping their industrial applications in mind.

ALM is an acronym for Asset Liability Management. measurement methodology for monitor and manage a bank's market risk. Asset liability management is much more than just risk mitigation. It is the management of interest-bearing assets and liabilities can be maximised while dealing with all types of current and future hazards. Ratio Analysis was used to examine bank assets and liabilities and assess the impact of Asset Liability Management on bank profitability. This research examines the total impact of Asset and liability management in public and private banks. It is critical to determine the strengths and weaknesses of banks in today's world since a robust banking system offers a strong foundation for a healthy economy. It provides the foundation for defining, measuring, monitoring, changing, and managing these risks.

At Nano-scale level, innovative biomedical techniques are developed in advanced drug delivery systems and targeted Nano-therapy. Ultrathin needles provide a low invasive and highly selective means for molecular delivery and cell manipulation. This article studies the geometry and the stability of Boron Nano-Bucket (B16 Cluster of Bucket Shape) and B15-Li complex by using computational modeling methods. The equilibrium geometry of Boron Nano-Bucket and BNB-Li complex in the ground state have been determined and analyzed by Density functional theory (DFT) employing 6-311 G (d, p) as the basis set. The frontier orbital HOMO-LUMO gap, Chemical Softness, Chemical Hardness have also been calculated to understand its complete Chemical Properties. In this study, we have also performed BNB-Li complex interaction with drug Resorcinol. The binding character interactive species have been determined by NBO and AIM analysis. From these studies, we can say that BNB and BNB-Li complex may also potentially able to stabilize ions around their structure like Carbon Nano Niddle (CNN) in future. The polar characteristics of CNN and their ability to carry ionic species, Li doped Boron Nano-Bucket might be suitable to act as drug carrier through nonpolar biologic media.

Karanjin, phytochemical from Pongamia pinnata is reported to be effective against HIV that causes AIDS in humans, however, the delivery of this therapeutic molecule still needs improvement. Hence, this study provides a better understanding of the nonbonded interaction between an anti-HIV drug karanjin and carbon nanotube (CNT) (C56H16). The electronic structure and interaction properties of the molecule karanjin over the surface of CNT were theoretically studied in the gas phase by DFT/B3LYP/6-31G ([Formula: see text]) level of theory for the first time. The UV–Vis spectra and transitions of the karanjin drug, CNT (C56H16) and complex CNT (C-56)/karanjin in gas phase have been calculated by time-dependent density functional theory (TDDFT) for the investigation of adsorption effect. To support our hypothesis, we have performed quantum chemical analysis for CNT (C56H16)/karanjin in water and DMSO solvent. In this process, this CNT (C-56)/karanjin complex enters into affected cell in liquid medium. After that, the drug delivery system CNT (C-56) unloads karanjin at the affected site. The binding character interactive species have been determined by NBO and AIM analysis. The frontier orbital HOMO–LUMO gap, chemical softness, chemical hardness have also been calculated to understand its complete chemical properties. The outcomes from our interaction of drug karanjin with CNT (C56H16) will be instrumental for better drug delivery potential in the upcoming future.

Molecular Docking and complete quantum chemical studies of 1-{[(Z)-Cyclopentylidene] amino}-3-phenylthiourea have been done by using DFT/ B3LYP method and 6-311 G (d, p) as the basis set. We have compared optimized geometry of title molecule with experimental data. A detailed interpretation of the vibrational assignments of title molecule is reported. Molecular Electrostatic Potential (MESP) generated by a chemical species is widely used as a tool for exploring its properties and locating potential sites for interaction with other moieties. Nonlinear optics (NLO) is the branch of optics that describes the behavior of materials in nonlinear media. In quantum chemistry, a natural bond orbital or NBO is a calculated bonding orbital with maximum electron density. Time-dependent density functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics of many-body systems in the presence of time-dependent potentials, such as electric or magnetic fields.The electronic properties of title molecule are discussed with help of molecular FHOMO, FLUMO composition, band gap, and MESP plots. The NLO, NBO, UV spectra of title molecule also calculated with same level of theory. Some biological parameter Log P and Log S are also calculated which suggests that the title molecule have good ability to deliver drugs in various diseases.

This work presents the synthesis, characterization, crystal structure and spectroscopic investigations of isophthalohydrazide based probe. Among various tested metal ions, the probe selectively detects Al

This work presents the synthesis, characterization, crystal structure and spectroscopic investigations of isophthalohydrazide based probe. Among various tested metal ions, the probe selectively detects Al3+ and Cu2+ in aqueous ethanol via fluorometric and colorimetric methods, respectively. It displays a fluorescence “turn-on” response with Al3+ and visual colour change from colourless to yellow with Cu2+. Sensing mechanism is explored with UV–Vis, fluorescence spectroscopy and 1H NMR titration, and confirmed with computational results. Suppression of C N isomerization and photo-induced electron transfer (PET) along with chelation enhanced fluorescence emission (CHEF) result in “turn-on” fluorescence with Al3+ while ligand to metal charge transfer (LMCT) accounts for visual colour change with Cu2+. Job’s plot and HRMS confirm 1:2 (L:M) stoichiometry. The probe also exhibits efficient reversibility and reproducibility with EDTA which are successfully mimicked with combinatorial logic gate and truth table. Additionally, solid state applications and bio-imaging investigation on gut tissue of Drosophila 3rd instar larvae are performed.

In this paper a complete quantum chemical study of [1,2,4]-triazolo [3,4-b][1,3,4] thiadiazole has been done with the combination of DFT/B3LYP method and 6-311G(d, p) basis set. The vibrational assignments are calculated with the help of PED. By using quantum theory of atoms in the molecule (QTAIM) we have calculated topological parameters at BCP point by which the nature of several intermolecular hydrogen bondings are studied. Electronic properties are calculated with the help of HOMO-LUMO plot. Chemical active sites of title molecule are described by FF, chemical hardness, chemical softness etc. UV spectra are calculated with the help of TDDFT using optimized parameters. NBO analysis gives idea about transfer of charge between bonding and antibonding electrons. Biological activity analysis suggests that the molecule can be used in anti- inflammatory drugs to explore new drugs. The molecule is docked with MBNL1 receptor with the help of Swiss-Dock online server with Full fitness score of −541.58 a.u. Keywords: QTAIM, DFT, TDDFT, HOMO, LUMO, MESP, UV, MBNL1, NBO

First-principles calculations predict that atomic iron (Fe) combines with fluorine (F) to produce stable molecular complexes having the form FeF n ( n = 1–6) and the species with n ≥ 3 exhibit superhalogen properties. Electron affinities of the complexes are found to increase successively upto 8.20 eV for FeF 6 . The unusual properties of these complexes are due to the involvement of inner shell 3d -electrons, which allow FeF n complexes to belong to the class of superhalogens and also due to the tendency of Fe to have valency that can exceed the value of 3. Quantum chemical calculations were carried out using an all-electron linear combination of atomic orbitals scheme within the density functional theory (DFT) framework utilizing the popular B3LYP (Becke, three-parameter, Lee–Yang–Parr) exchange correlation functional. Analysis of HOMO-LUMO gaps, molecular orbitals and binding energies of these complexes indicate that the FeF n complexes are stable. Population analysis of molecular orbitals was also carried out to determine the percentage (%) contribution of Fe and F atoms to the frontier orbitals (LUMO and HOMO). The orbital overlap population (OOP) diagrams provide information related to bonding and anti-bonding nature of overlap in the molecular orbitals. The principle of maximum hardness was applied to determine the relative stability of the complexes. Also, the stability and viability of novel salt series Li-(FeF n ) has been tested by analyzing the molecules Li-(FeF 4 ), Li-(FeF 5 ) and Li-(FeF 6 ) in detail.

COVID-19, an ongoing world pandemic, is caused by SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2). Many organizations have recognized that COVID-19 patients may have sudden loss of smell or taste and have included these symptoms in their diagnostic guidelines. However, the occurrence of anosmia and dysgeusia in COVID-19 reinfection is yet to be ascertained.

The present work deals with a systematic study on WF n species using ab initio density functional method. The geometrical features related to the equilibrium structures of WF n species up to n = 5 are highlighted and the effect of addition as well as removal of an electron is discussed. The chemical stability of these species is discussed by calculating their HOMO-LUMO energy gap and binding energy per atom. The frontier molecular orbital surfaces are also analyzed. The energy based electronic properties such as ionization potential, electron affinity, absolute electronegativity and chemical hardness are also evaluated which provide insights into chemical reactivity of these species.

In this article, we made a comparative study of two multiple myeloma drugs: lenalidomide and pomalidomide. We calculated and discussed their geometries at DFT/B3LYP method. Intra-molecular hydrogen bonding in these molecules is confirmed and characterized by QTAIM calculations. Electronic parameters along with HOMO-LUMO and MESP surfaces are calculated in order to compare their chemical reactivity. The effect of structure and bonding on electronic properties and biological activities is discussed and it is established that pomalidomide is more biologically active than lenalidomide. The phenyl ring of these molecules show teratogenic effects, making a possibility of finding another new class of drugs.

hydroxy-l-proline is formed by hydroxylation of proline, an amino acid found in protein, whose inhibition results in hair problems in human, causing scurvy disease. We report a theoretical study on cis and trans conformers of 4-hydroxy-l- proline using first principle density functional approach at B3LYP/6-31+G(d,p) level. The equilibrium structures of both conformers areobtained to analyze their vibrational properties. The calculated vibrational modes are assigned and interpreted on the basis of potential energy distribution analysis. A good correlation has been obtained be- tween calculated frequencies and corresponding experimental values from FTIR spec- tra. The electronic properties of both conformers are also calculated and discussed.