Tag: DFT

Computational analysis identifies γ-glutamyl-S-propenylcysteine from shallots as a promising candidate inhibitor of H5N1 influenza viral proteins.

Rolicyclidine, a potent dissociative arylcyclohexylamine structurally related to phencyclidine (PCP), has long posed a formidable analytical challenge for clinical toxicologists, ...

A rhodium-zeolite catalyst stabilized as Rh3+ achieves a record linear-to-branched aldehyde ratio of 817 in hydroformylation, aided by nitrogen additives ...

Bepotastine besilate occupies an interesting niche among second-generation antihistamines because it combines a selective H1 receptor antagonist action with a ...

Researchers synthesized eleven transition metal complexes of salicylaldehyde-based Schiff base ligands and found that copper and cadmium derivatives inhibit Bacillus ...

A comprehensive DFT study of the fluorinated triazolopyrimidine sulfonamide DTPB reveals strong nonlinear optical performance, stable delocalized electronic structure, and ...

Computational screening of the Pan-African Natural Products Library identified two compounds, 152CSB2 and Thix6g, as promising selective COX-2 inhibitors with ...

Quantum chemical calculations show that the historic natural dye alizarin combines vivid orange-red color, structural stability, and a favorable predicted ...

A water-soluble polyaniline–sulfonated phenol formaldehyde composite detects hexavalent chromium and ferric iron at nanomolar levels via fluorescence quenching while also ...

Indian researchers used bioisosteric design, docking, ADMET screening, molecular dynamics and DFT calculations to identify two hybrid molecules that bind ...