Molecular simulation methods, such as molecular docking, molecular dynamic (MD)
simulation, and quantum chemical (QC) calculation, have become popular as …

Understanding the antioxidant activity of flavonoids is important to investigate their biological
activities as well as to design novel molecules with low toxicity and high activity. Aromaticity …

Quaternary ammonium compounds (QACs) are commonly used in many products, such as
disinfectants, detergents and personal care products. However, their widespread use has …

Diterpenes that were isolated from Crossopetalum gaumeri (Loes.) Lundell (Celastraceae)
plants are reported to exhibit a range of biological activities, in particular as radical …

The therapeutic effects of the plant Hibiscus sabdariffa are attributed significantly to the
flavonoid Hibiscetin. Water and ethanol are frequently used as solvents in the extraction of …

Paederia scandens (Lour.) is a widely used medicinal herb in Vietnam, China, India, and
Japan for the treatment of a variety of conditions, including toothache, chest pains, piles, and …

This paper focuses on the comprehensive conformational analysis of the quercetin molecule
with a broad range of the therapeutic and biological actions. All possible conformers of these …

Intramolecular hydrogen bonding (HB) is one of the most studied noncovalent interactions of
molecules. Many physical, spectral, and topological properties of compounds are under the …

Flavonoids widely found in natural foods are characterized by acting as antioxidants
compounds. There are close relationship between the antiradical activities and structural …

In this computational survey, substituent effects of two fused benzene and two five-
membered rings including pyrrole, phosphole, furan and thiophene are inspected through …