Turkish Journal of Chemistry
Abstract
Since PI3Ks are targeted by a variety of bacterial pathogens, they represent a promising target for host-directed immune therapy and may be beneficial in managing persistent bacterial infections. In the present study, computational studies of 5-(pyridin-4-yl)-1,3,4-thiadiazol-2-amine derivatives for phosphoinositide-3-kinases (PI3Ks) inhibitors were carried out using dock scores, Glide scores, and the MMGBSA dG method, with comparison to standard drugs (ofloxacin and fluconazole). A series of 5-(pyridin-4-yl)-1,3,4-thiadiazol-2-amine derivatives (D1-D17) were synthesized and evaluated for their in vitro antimicrobial activity against both gram-positive and gram-negative bacterial strains, as well as fungal strains, using the tube dilution method. The synthesized compounds were characterized based on their physicochemical properties, and spectral data confirmed consistency with the proposed molecular structures. Docking studies, the MMGBSA analyses, and in vitro antimicrobial activity results indicated that compounds D4, D6, D8, and D12 were the most active against different microbial species and also showed favorable docking results in comparison with the PDB ligand and standard antimicrobial drugs (ofloxacin and fluconazole). This study highlights the potential of these compounds for future in vivo antimicrobial and anticancer investigations.
Author ORCID Identifier
DHARMVIR SINGH: 0009-0003-0770-0405
PANKAJ KUMAR: 0009-0005-7880-1435
ANOOPDEEPAK KUMAR: 0000-0002-7806-9986
VIVEK BHOSALE: 0000-0002-2729-266X
KALICHARAN SHARMA: 0000-0003-0333-2521
RAMCHANDER KHATRI: 0009-0005-8594-4354
TANUJ HOODA: 0000-0002-6701-586X
AMIT LATHER: 0000-0001-5147-3586
DOI
10.55730/1300-0527.3732
Keywords
Docking studies, MMGBSA, PDB: 7JWE, 5-(pyridin-4-yl)-1, 3, 4-thiadiazol-2-amine, in vitro antimicrobial activity
First Page
325
Last Page
335
Publisher
The Scientific and Technological Research Council of Türkiye (TÜBİTAK)
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Recommended Citation
SINGH, D, KUMAR, P, KUMAR, A, BHOSALE, V. V, SHARMA, K, KUMAR, D, KHATRI, R, HOODA, T, & LATHER, A (2025). 1,3,4-thiadiazole derivatives as PI3Ks inhibitor: design, in silico studies, synthesis, characterization, and antimicrobial evaluation. Turkish Journal of Chemistry 49 (3): 325-335. https://doi.org/10.55730/1300-0527.3732
