Aims: Designing of a new series of derivatives possessing thiazolidine-4-one moiety,
their virtual screening using various computational tools, synthesis of prioritized compounds,
spectral characterization and biological evaluation along with the comparison of in silico
& in vitro results.
Background: WHO has come up with a list of antibiotic-resistant “priority pathogens” i.e. families
of bacteria, that pose the greatest threat to human health. Some virulent bacteria are focused in
the present study namely Mycobacterium tuberculosis (multi drug resistant), Staphylococcus aureus
(methicillin-resistant) Streptococcus pneumoniae, (penicillin-non-susceptible) and Pseudomonas
aeruginosa (Carbapenem-resistant) One of the neglected pathogenic disease which needs
an urgent attention is Leishmaniasis which has a major burden among the poorest segments of
populations in Asia, Africa, and South America.
Objective: 1. To design of a series of new heteroaryl-1,3-thiazolidin-4-one derivatives. 2. To prioritize
the molecules for synthesis using virtual screening techniques. 3. To synthesize the virtually predicted
molecules via different synthetic schemes. 4. To characterize the synthesized molecules by
spectroscopic analysis. 5. To evaluate the synthesized compounds for in vitro biological activity.
Methods: A series of new heteroaryl thiazolidine-4-one derivatives was designed and subjected to
in silico prioritization using various virtual screening strategies. The prioritized thiazolidinone derivatives
were synthesized and screened for their in vitro antitubercular, anticancer, antileishmanial
and antibacterial (Staphylococcus aureus; Streptococcus pneumonia; Escherichia coli; Pseudomonas
Results: The compounds with electronegative substitutions exhibited positive antitubercular activity,
the derivatives possessing a methyl substitution exhibited good inhibitory response against
breast cancer cell line MCF-7 while the compounds possessing a hydrogen bond acceptor site like
hydroxyl and methoxy substitution in their structures exhibited good in vitro antileishmanial activity.
Some compounds exhibited potent activity against gram positive bacteria Pseudomonas aeruginosa
as compared to the standards.
Conclusion: The designed compounds exhibited good in vitro anti-infective potential which was
in good agreement with the in silico predictions and they can be developed as important lead molecules
for anti-infective and chemotherapeutic drug research.