Molecular modelling of 6-oxo-5-Sulfanyl-1H-Pyridine-3-Carboxylic acid and its adsorption with the silver complex: Structural, optical, charge transference, dynamics and docking to nipah virus.

This investigation employs DFT to evaluate the structural, molecular, and electronic feature variations of 6-oxo-5-sulfanyl-1H-pyridine-3-carboxylic acid in gas alongside various solvent media. The complex interactions occurring within the molecule are recognised using the Independent gradient model. The application of various electric fields are used to determine the electrical properties of the compound.

Two-step, high-yielding total synthesis of antibiotic pyrones.

A simple two-step dialkylation protocol was developed to synthesize biologically active antibiotics photopyrones, pseudopyronines, and violapyrones from bio-renewable triacetate lactone in excellent yields. These pyrones are functionally modified into another set of pyrone natural products by a single -methylation reaction. The high-yielding gram scale synthesis of four natural products [pseudopyronine A, photopyrone A, pseudopyronine B and photopyrone C] demonstrated the viability for industrial applications.

Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid - Antiviral study (Hepatitis A, B, and C).

The therapeutic properties of 5-Bromonicotinatic acid (5BNA) were studied for antiviral illnesses like Hepatitis A, Hepatitis B and Hepatitis C and the influence of electron-donating and electron-withdrawing properties of functional groups on the nicotinic acid was evaluated and represented in this study using the DFT approach. The molecular parameters were determined for both gases as well as for various solvent phases. The reactive areas in the compound are examined utilising Fukui analysis.

Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron).

The DFT B3LYP-LAND2DZ technique is used to examine interactions of Methyl nicotinate with copper selenide and zinc selenide clusters. The existence of reactive sites is determined using ESP maps and Fukui data. The energy variations between HOMO and LUMO are utilised to calculate various energy parameters.

A multi-institution prospective observational study of small bowel obstruction: Clinical and computerized tomography predictors of which patients may require early surgery.

Background: For patients with adhesive small bowel obstruction (ASBO), early surgery after a failed trial of nonoperative treatment can improve outcome. However, deciding which patients require early surgery is difficult, given the lack of specific clinical or radiographic signs. The study goals were to identify clinical and computed tomography (CT) predictors of which patients may need early surgery and to evaluate the utility of the common CT findings.