Nursing

Pyrazolone

Antimicrobial

Density functional theory

Biochemistry

Molecule

DOCK

Docking (animal)

Stereochemistry

Combinatorial chemistry

Basis set

Organic chemistry

Natural bond orbital

Kanamycin

Antibiotics

Computational chemistry

Medicine

Chemistry

Journal of the Indian Chemical Society

The rate of bacterial resistance to antibiotics is faster than the rate of discovery of new antibiotic classes. However, development of novel compounds with similar behavior but with a better therapeutic action has posed a serious challenge to researchers. Therefore, discovering of new novel drugs is of great importance in combating health problems and improving the quality of human life. In this research, first principle density functional theory (DFT) along with molecular docking approach were utilized for the investigation of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone-5 (HTcP) to address some factors that are linked to this phenomenon. The theoretical computations were carried out utilizing the Becke-3-Parameter-hybrid model of Lee-Yang-Parr (B3LYP) with the 6-31+G (d, p) basis set. The most active site of the studied compound was studied within the framework of molecular electrostatic potential (ESP) meanwhile the strength and nature of the bond was studied using quantum theory of atoms in molecules (QTAIM). The antibacterial activities of the title structure was tested in this study using three proteins, 4YNT, 4YNU, and 5UZ9, with the help of Bio – via discovery studio and Auto dock vina tool via molecular docking simulations. The compound had a higher binding energy with the 4YNT and 4YNU proteins (−7.7 kcal/mol). Also controlled model was used in the docking analysis which shows no much significant different between the modelled structure and the commercial drug Kanamycin. In addition, a computer simulation was used to predict the absorption, distribution, metabolism, excretion, and toxicity profiles of the compound under investigation (ADMET). The result obtained from the ADMET studies indicated that the structure under study has moderate antibacterial activities.

Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: Experimental, DFT studies, and molecular docking investigation