107463-01-4Relevant academic research and scientific papers
Antimicrobial evaluation, in silico ADMET prediction, molecular docking, and molecular electrostatic potential of pyrazole-isatin and pyrazole-indole hybrid molecules
Hassan, Ashraf S.
, (2022/04/07)
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.
Design, synthesis and antibacterial activity of N-aryl-3-(arylamino)-5-(((5-substituted furan-2-yl)methylene)amino)-1H-pyrazole-4-carboxamide as nitrofurantoin analogues
Hassan, Ashraf S.,Moustafa, Gaber O.,Morsy, Nesrin M.,Abdou, Amr M.,Hafez, Taghrid S.
, p. 4469 - 4481 (2020/12/09)
Nitrofurantoin is an effective drug and used for treating urinary infectious diseases. A series of nitrofurantoin analogues bearing furan and pyrazole scaffolds as N-aryl-3-(arylamino)-5-(((5-substituted furan-2-yl)methylene)amino)-1
Structure-based design, synthesis and biological evaluation of a newer series of pyrazolo[1,5-a]pyrimidine analogues as potential anti-tubercular agents
Modi, Palmi,Patel, Shivani,Chhabria, Mahesh
, p. 240 - 251 (2019/03/26)
In-depth study of structure-based drug designing can provide vital leads for the development of novel, clinically active molecules. In this present study, twenty six novel pyrazolo[1,5-a]pyrimidine analogues (6a-6z) were designed using molecular docking studies. The designed molecules were synthesized in good yields. Structural elucidation of the synthesized molecules was carried out using IR, MS, 1H NMR and 13C NMR spectroscopy. All the synthesized compounds were evaluated for their in-vitro anti-tubercular activity against H37Rv strain by Alamar Blue assay method. Most of the synthesized compounds displayed potent anti-tubercular activities. Amongst all the tested compounds 6p, 6g, 6n and 6h exhibited promising anti-tubercular activity. Further, these potent compounds were gauged for MDR-TB, XDR-TB and cytotoxic study. None of these compounds exhibited potent cytotoxicity. Stability of protein ligand complex was further evaluated by molecular dynamics simulation for 10 ns. All these results indicate that the synthesized compounds could be potential leads for further development of new potent anti-tubercular agents.
