Parkinson's disease (PD) is a neurodegenerative disorder caused by the loss of
dopaminergic neurons, leading to the motor dysfunctions of patients. Although the etiology …

Background Neuroinflammation is a key pathological feature of a wide variety of
neurological disorders, including Parkinson's, multiple sclerosis, Alzheimer's, and …

Two conformers of myricetin obtained through a rotation of a dihedral angle were
characterized by the use of molecular electrostatic potential through DFT calculations …

Abstract Homophymines A–E and A1–E1 are bioactive natural cyclodepsipeptides with a
complex molecular architecture. These molecules could have a potential use as …

A methodology based on the concepts that arise from Density Functional Theory named
Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some …

This work presents the results of a computational study of the chemical reactivity and
bioactivity properties of the members of the theopapuamides AD family of marine peptides …

For many years, the primary focus has been on finding effective treatments for Alzheimer's
disease (AD), which has led to the identification of promising therapeutic targets. The …

The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed
together with the SMD solvation model (Solvation Model based on the Density) in the …

This research presents the outcomes of a computational determination of the chemical
reactivity and bioactivity properties of two plant cyclopeptides isolated from Rosaceae …

Stellatolides are natural compounds that have shown promising biological activities,
including antitumor, antimicrobial, and anti-inflammatory properties, making them potential …