Synthesis, pharmacokinetic and molecular docking studies of new benzohydrazide derivatives possessing anti-tubercular activity against Mycobacterium tuberculosis H37Rv

Synthesis, pharmacokinetic and molecular docking studies of new benzohydrazide derivatives possessing anti-tubercular activity against Mycobacterium tuberculosis H37Rv

•A new series of benzohydrazide derivatives having 2-bromo-1-(4-fluorophenyl)ethanone were synthesized.•The synthesized compounds were screened for antimicrobial activity and evaluated for in silico screening against Thymidylate kinase (PDB ID: 1G3U) and Thioesterase of Polyketide Synthase (PDB ID:...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular structure Vol. 1250; p. 131884
Main Authors: Lalavani, Nilam H., Gandhi, Himani R., Bhensdadia, Krishna A., Patel, Rajesh K., Baluja, Shipra H.
Format: Journal Article
Language:English
Published: Elsevier B.V 15-02-2022
Subjects:
ADME
Anti-microbial activity
Benzohydrazides
Molecular docking
Mycobacterium tuberculosis H37Rv
Benzohydrazides
Anti-microbial activity
ADME
Molecular docking
Mycobacterium tuberculosis H37Rv
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:•A new series of benzohydrazide derivatives having 2-bromo-1-(4-fluorophenyl)ethanone were synthesized.•The synthesized compounds were screened for antimicrobial activity and evaluated for in silico screening against Thymidylate kinase (PDB ID: 1G3U) and Thioesterase of Polyketide Synthase (PDB ID: 5V3Y).•All the synthesized compounds measured for in vitro antitubercular activity against Mycobacterium tuberculosis H37Rv and 4 h displayed more than 99% growth inhibition.•From 4a-j, 4 h exerted strong interaction with 5V3Y, it is concluded that 4 h might exert its vital role as an antitubercular agent through inhibition of thioesterase activity of polyketide synthase Pks13 enzyme. Tuberculosis scourge is at the most noteworthy danger, and it is urgent to characterize new defenses against it. A new series of benzohydrazide derivatives containing benzylidene benzohydrazide linkage with 2-bromo-1-(4-fluorophenyl)ethanone via methylene-oxy group. The characterization of benzohydrazide derivatives was performed by 1H and 13C NMR, FT-IR and mass spectrometry. The synthesized compounds were screened for antimicrobial activity and evaluated for in silico screening. All the synthesized compounds measured for in vitro antitubercular activity against Mycobacterium tuberculosis H37Rv and 4 h displayed more than 99% growth inhibition. [Display omitted]
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2021.131884