Unlocking the potential of C.A. Meyer ex Kunth: quantum chemical insights into radical scavenging, chemical composition, phenolic content, and antimicrobial activity.

C.A. Meyer ex Kunth underwent comprehensive analysis, encompassing quantum chemical computations to assess its radical scavenging potential, chemical and elemental composition, total phenolic content, and antimicrobial activity.

A broad assessment of M. Bieb: chemical and elemental composition, total phenolic and antimicrobial activity analysis, and quantum chemical calculations of radical scavenging potential.

Eremurus spectabilis M. Bieb was extensively investigated experimentally and theoretically, including the antioxidant properties of compounds such as flavonoids, hydroxycinnamic acid derivatives, hydroxybenzoic acid derivatives, and organic acids. Antioxidant activity was investigated using the Density Functional Theory (DFT) method based on three known mechanisms: hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET).

The effect of stereoisomerism on the 4D-QSAR study of some dipeptidyl boron derivatives.

The electron conformational genetic algorithm (EC-GA) method had been employed by distinguishing between enantiomers for the first time as a 4D-QSAR approach to reveal the pharmacophore (Pha) and to predict the bioactivity of the dipeptidyl boron compounds. The Electron Conformational Matrices of Congruity (ECMCs) were prepared for all conformers of compounds in the data set based on the quantum chemical calculations at HF/3-21 G level in an aqueous medium. The comparison of the ECMCs within the certain tolerances by the EMRE program revealed the pharmacophore for some dipeptidyl boron derivatives.

4D-QSAR Study of Some Pyrazole Pyridine Carboxylic Acid Derivatives By Electron Conformational-Genetic Algorithm Method.

Introduction: In the present work, pharmacophore identification and biological activity prediction for 86 pyrazole pyridine carboxylic acid derivatives were made using the electron conformational genetic algorithm approach which was introduced as a 4D-QSAR analysis by us in recent years. In the light of the data obtained from quantum chemical calculations at HF/6-311 G** level, the Electron Conformational Matrices of Congruity (ECMC) were constructed by EMRE software. Comparing the matrices, electron conformational submatrix of activity (ECSA, Pha) was revealed that are common for these compounds within a minimum tolerance.

Pharmacophore Modelling and 4D-QSAR Study of Ruthenium(II) Arene Complexes as Anticancer Agents (Inhibitors) by Electron Conformational- Genetic Algorithm Method.

Objective: The EC-GA method was employed in this study as a 4D-QSAR method, for the identification of the pharmacophore (Pha) of ruthenium(II) arene complex derivatives and quantitative prediction of activity.

Methods: The arrangement of the computed geometric and electronic parameters for atoms and bonds of each compound occurring in a matrix is known as the electron-conformational matrix of congruity (ECMC). It contains the data from HF/3-21G level calculations.