Pristine B fullerene as a potential gemcitabine drug carrier for anti-lung cancer properties: a DFT and QTAIM study.

Novel biomedical applications of various nanomaterials are being extensively researched as drug delivery systems. These nanomaterials deliver various anticancer treatments into the specific tumor cell sites, which reduces their terrible side effects. In this study, we have used DFT/B3LYP/6-311++G(d,p) level of theory to examine the efficacy of the pristine B fullerene (Boron) as a drug delivery vehicle for gemcitabine an anti-lung cancer medication at various position.

Enhanced hydrogen storage of alkaline earth metal-decorated B (n = 3-14) nanoclusters: a DFT study.

Context: Boron-based nanostructures hold significant promise for revolutionizing hydrogen storage technologies due to their exceptional properties and potential in efficiently accommodating and interacting with hydrogen molecules. In this paper, boron-based B (n = 3-14) nanoclusters decorated with alkaline earth metals (AEM = Ca and Be) were investigated for hydrogen storage applications based on density function theory (DFT) calculations. To evaluate H adsorption capability, the adsorption energies, frontier molecular orbitals (FMOs), natural bond orbital (NBO), and quantum theory of atoms in molecule (QTAIM) analysis are performed.

A photoswitchable "turn-on" fluorescent chemosensor: Quinoline-naphthalene duo for nanomolar detection of aluminum and bisulfite ions and its multifarious applications.

A quinoline-naphthalene duo-based Schiff base probe (R) was synthesized and characterized by the usual spectroscopic and single-crystal X-ray crystallographic techniques. Probe R detects Al and HSO ions via the fluorescent turn-on approach by dual pathways i.e.

Rhodanine-based fluorometric sequential monitoring of silver (I) and iodide ions: Experiment, DFT calculation and multifarious applications.

A simple rhodanine derived fluorophoric unit has been designed for selective detection of Ag and I ions in DMSO-HO medium. The sensor R1 showed an obvious "turn-on" fluorescence response toward Ag due to the inhibition of both C-N single bond free rotation, internal charge transfer (ICT) and the formation of chelation enhanced fluorescence (CHEF) effects. The fluorescence quantum yield (Φ) was increased from 0.

Tris-(2-aminoethyl)amine-Intercalated Graphene Oxide as an Efficient 2D Material for Cerium-Ion Fluorescent Sensor Applications.

In this work, we report the covalent functionalization of tris(2-aminoethyl)amine (tren) onto the graphene oxide surface by the ring opening of epoxide with primary amine moieties. The effect of intercalation creates the covalent coordinating moieties in between the basal planes of graphene oxide by increasing the interlayer spacing of 1.08 nm from 0.

UV-vis absorption spectra of Sn(IV)tetrakis(4-pyridyl) porphyrins on the basis of axial ligation and pyridine protonation.

The present study highlights the structural and electronic spectra of Sn(IV)tetrakis(4-pyridyl) porphyrins (SnTP) using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The impact of axial ligands (OH, Cl, and HO) and protonation at pyridine sites on the excitation properties of SnTP is also explored. The considered SnTPs were optimized at B3LYP/6-31+G* level of theory with LANL2DZ basis set for Sn metal.

Effect of piratoxin II and acutohaemolysin phospholipase (PLA2) proteins on myristic fatty acid--an ONIOM and DFT study.

A theoretical investigation on the interaction of myristic fatty acid (M) with Acutohaemolysin and Piratoxin-II of PLA2 family is performed using two layered ONIOM (B3LYP/6-31G*: UFF) method. The results predict that though proteins show revulsion to incoming fatty acid, the interaction of the phenyl ring of Phenylalanine restricts the passage of M through the channel. To unveil the nature of interaction of M, quantum chemical studies are carried out on the palindromic tripeptides Alanine-Phenylalanine-Alanine (AFA) and Alanine-Valine-Alanine (AVA) present in Acutohaemolysin and Piratoxin-II at B3LYP/6-311G** level of theory.

Structural analysis and the effect of cyclo(His-Pro) dipeptide on neurotoxins--a dynamics and density functional theory study.

The switching propensity and maximum probability of occurrence of the side chain imidazole group in the dipeptide cyclo(His-Pro) (CHP) were studied by applying molecular dynamics simulations and density functional theory. The atomistic behaviour of CHP with the neurotoxins glutamate (E) and paraquat (Pq) were also explored; E and Pq engage in hydrogen bond formation with the diketopiperazine (DKP) ring of the dipeptide, with which E shows a profound interaction, as confirmed further by NH and CO stretching vibrational frequencies. The effect of CHP was found to be greater on E than on Pq neurotoxin.