Antimicrobial evaluation, in silico ADMET prediction, molecular docking, and molecular electrostatic potential of pyrazole-isatin and pyrazole-indole hybrid molecules

Exploring novel classes of antimicrobial therapeutics is an excellent approach to face the different health problems such as microbial resistance. In this context, hybrid molecules of pyrazole-isatin 11a-j and pyrazole-indole 12a-e were designed and synthesized for evaluation of their antibacterial and antifungal properties, prediction of in silico molecular properties, drug-likeness, and ADMET prediction (absorption, distribution, metabolism, excretion, and toxicity). Also, molecular docking studies of the two derivatives 12a and 12b against DNA gyrase as bacterial target and secreted aspartic protease as a fungal target were performed. In addition, the molecular electrostatic potential (MEP) maps of all the pyrazole-isatin 11a-j and pyrazole-indole 12a-e hybrid molecules were performed to define the interaction of the charges distributed on the atoms in the molecule with positive and negative charges. This study could be valuable in the discovery of a new series of potent antimicrobial agents.

Automated summary

This study designed and synthesized a series of hybrid molecules of pyrazole-isatin and pyrazole-indole, and evaluated their antibacterial and antifungal properties, as well as conducting various property and prediction studies. Additionally, docking studies and charge distribution analysis demonstrated the interaction of these molecules. This research may be significant in the discovery of novel and potent antimicrobial agents.