Design, In Vitro Antimicrobial Evaluation, and In Silico Drug-Likeness Assessment of Novel Pyrazoline Derivatives
DOI:
https://doi.org/10.63682/jns.v14i32S.8377Keywords:
ADME, Pyrazoline derivatives, Antimicrobial evaluation, RDKit tool, In-silicoAbstract
The present study reports the synthesis, In vitro antimicrobial evaluation, and in silico drug-likeness prediction of a novel series of pyrazoline derivatives (4a–4h). Antimicrobial activity was evaluated using the cup plate method against a panel of bacterial and fungal pathogens. The zone of inhibition was measured to assess antibacterial and antifungal efficacy. In silico studies were performed using a Python-based RDKit tool to determine key physicochemical parameters, ADME properties, and toxicity predictions. Compound 4h exhibited the most potent activity against all tested strains. All compounds showed favorable drug-likeness and high gastrointestinal absorption, with no AMES toxicity flags
Downloads
References
World Health Organization. Antimicrobial resistance: global report on surveillance. Geneva: WHO; 2023.
Sharma P, Jain P, Pahwa R, Gupta M. Pyrazoline derivatives as potential antimicrobial agents: a brief review. Eur J Med Chem. 2021;215:113256.
Ahmed SF, Ali MA, El-Meguid EA, El-Sherei MM. Synthesis and anti-inflammatory evaluation of some pyrazoline derivatives. Med Chem Res. 2020;29(3):449–459.
Zhang Y, Liu X, Gao Y, et al. Novel pyrazoline derivatives with potent anticancer activity: Design, synthesis, and biological evaluation. Bioorg Chem. 2022;121:105671.
Mishra A, Singh RK, Tiwari HK. Pyrazoline as a privileged scaffold in neuropharmacology: recent advances. Pharmacol Rep. 2022;74(3):657–672.
Sahu NK, Kohli DV, Agrawal AK. Recent developments in pyrazoline-based antimicrobial agents. Curr Med Chem. 2021;28(4):632–654.
Alqahtani WS, Sumathi R, Alzahrani E, et al. Pyrazoline and its derivatives as potent antifungal agents against resistant fungal strains. Antibiotics. 2023;12(4):654.
Awasthi R, Singh AK, Pandey R. Recent developments in pyrazoline-based hybrid molecules as antimicrobial agents. Future Med Chem. 2023;15(6):409–428.
Daina A, Michielin O, Zoete V. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep. 2017;7:42717.
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev. 2001;46(1–3):3–26.
Cheng F, Li W, Zhou Y, et al. admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties. J Chem Inf Model. 2012;52(11):3099–3105.
Wang S, Liu H, Li D, et al. Prediction of hERG potassium channel blockage using machine learning methods. Mol Pharm. 2020;17(4):1340–1350.
Downloads
Published
How to Cite
Issue
Section
License
This work is licensed under a Creative Commons Attribution 4.0 International License.
You are free to:
- Share — copy and redistribute the material in any medium or format
- Adapt — remix, transform, and build upon the material for any purpose, even commercially.
Terms:
- Attribution — You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use.
- No additional restrictions — You may not apply legal terms or technological measures that legally restrict others from doing anything the license permits.
