Lagu, Surendra Babu and Yejella, Rajendra Prasad and Nissankararao, Srinath and Bhandare, Richie R. and Golla, Venu Sampath and Lokesh, Bontha Venkata Subrahmanya and Rahman, M. Mukhlesur and Shaik, Afzal Basha (2022) Antitubercular activity assessment of fluorinated chalcones, 2-aminopyridine-3-carbonitrile and 2-amino-4H-pyran-3-carbonitrile derivatives: In vitro, molecular docking and in-silico drug likeliness studies. PLoS ONE, 17 (6). ISSN 1932-6203, DOI https://doi.org/10.1371/journal.pone.0265068.
Full text not available from this repository.Abstract
A series of newer previously synthesized fluorinated chalcones and their 2-amino-pyridine3-carbonitrile and 2-amino-4H-pyran-3-carbonitrile derivatives were screened for their in vitro antitubercular activity and in silico methods. Compound 40 (MIC similar to 8 mu M) was the most potent among all 60 compounds, whose potency is comparable with broad spectrum antibiotics like ciprofloxacin and streptomycin and three times more potent than pyrazinamide. Additionally, compound 40 was also less selective and hence non-toxic towards the human live cell lines-LO2 in its MTT assay. Compounds 30, 27, 50, 41, 51, and 60 have exhibited streptomycin like activity (MIC-16-18 mu M). Fluorinated chalcones, pyridine and pyran derivatives were found to occupy prime position in thymidylate kinase enzymatic pockets in molecular docking studies. The molecule 40 being most potent had shown a binding energy of -9.67 Kcal/mol, while docking against thymidylate kinase, which was compared with its in vitro M IC value (similar to 8 mu M). These findings suggest that 2-aminopyridine-3-carbonitrile and 2amino-4H-pyran-3-carbonitrile derivatives are prospective lead molecules for the development of novel antitubercular drugs.
| Item Type: | Article |
|---|---|
| Funders: | Deanship of Graduate Studies and Research, Ajman University |
| Uncontrolled Keywords: | Cyclooxygenase inhibition; Antimicrobial activity; Pyridine; Design; Scaffolds; Roles |
| Subjects: | R Medicine > RM Therapeutics. Pharmacology |
| Divisions: | Faculty of Pharmacy > Department of Pharmaceutical Chemistry |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 06 Nov 2023 06:42 |
| Last Modified: | 06 Nov 2023 06:42 |
| URI: | http://eprints.um.edu.my/id/eprint/41493 |
Actions (login required)
 |
View Item |
