@article {49724,
	title = {Coumarin hybrids: dual-target candidates for future antimicrobial and antitubercular therapies},
	journal = {Future Medicinal Chemistry},
	volume = {17},
	year = {2025},
	month = {MAY},
	pages = {1131-1142},
	type = {Article},
	abstract = {<p>
	Aims: This study aimed to synthesize, characterize, and evaluate the antimicrobial and antitubercular activities of two novel series of coumarin-based derivatives (Series 5 and Series 9), focusing on their structure-activity relationship (SAR) and molecular docking interactions with key bacterial enzymes. Materials \&amp; methods: Series 5 (5a-5j) and Series 9 (9a-9t) compounds were synthesized and characterized using spectroscopic techniques. Their antimicrobial and antitubercular activities were evaluated against Mycobacterium tuberculosis, Staphylococcus aureus, Bacillus subtilis, and E. coli. IC50 values were determined, and molecular docking studies were conducted to assess binding interactions with M. tuberculosis enoyl-ACP reductase (InhA) and E. coli DNA gyrase B. Results: Series 5 compounds exhibited moderate activity, with 5f, 5 g, 5i, and 5j showing notable inhibition. Series 9 derivatives displayed superior dual-target inhibition, with 9t, 9c, 9a, 9b, and 9p achieving \&gt;90\% inhibition against S. aureus and B. subtilis. The lowest IC50 against M. tuberculosis was observed for 9c (1.50 mu g/mL), followed by 9a (2.84 mu g/mL) and 9b (2.73 mu g/mL). Molecular docking confirmed strong binding interactions, correlating with observed biological activities. Conclusions: Series 9 compounds, particularly 9t, 9c, and 9a, demonstrate high potential as dual-target antimicrobial drug candidates. Further optimization may enhance their therapeutic efficacy. [GRAPHICS]</p>
},
	keywords = {Antimicrobial activity, antitubercular agents, Coumarin derivatives, Molecular docking studies, structure-activity relationship (SAR), thiophene-based compounds},
	issn = {1756-8919},
	doi = {10.1080/17568919.2025.2504331},
	author = {Bavishi, Abhay and Vala, Hardev and Thakrar, Shailesh and Swami, Sagar and Sarkar, Dhiman and Shukla, Rushit and Kamdar, Jignesh and Shah, Anamik}
}
@article {49558,
	title = {Synthesis, biological screening, and molecular docking of hybrid pyrazole scaffolds for antitubercular and antimicrobial activity},
	journal = {ChemistrySelect},
	volume = {10},
	year = {2025},
	month = {JAN},
	pages = {e202404830},
	type = {Article},
	abstract = {<p>
	This study reports the synthesis, characterization, and docking analysis of 21 novel compounds, including asymmetric dihydropyridines (4a-4o) and chalcones (6a-6f), derived from coupling 1,3-(substituted)-diphenyl-1H-pyrazole-4-carbaldehyde with active methylene compounds and 3-acetyl-4-hydroxycoumarin, respectively. Structural confirmation was achieved through 1H and 13C NMR, IR, and mass spectrometry. Biological screening against mycobacterium tuberculosis H37Ra identified compounds 4b, 4d, 4f, 4g , 4i, 4k, 6e, and 6f as significant antitubercular agents. Antibacterial evaluation at 30 mu g/mL showed selective inhibition of gram-positive bacteria, with compound 6e active against Staphylococcus aureus and Bacillus subtilis, and 6f showing activity specifically against S. aureus. Docking studies indicated effective InhA binding (Delta G = -3.52 to -7.27 kcal/mol) and inhibition constants ranging from 2640 to 4.71 mu M. Key binding interactions with residues TYR156 and ILE192 were observed, enhancing affinity, particularly for compound 6e. The SAR analysis emphasized the enhanced antitubercular potency of 2-chloroacetyl and 2,4-dichlorobenzoyl substitutions in the dihydropyridine series, while in the chalcone series, specific substitutions, such as the 3-nitro substitution in 6e, enhance antitubercular and antimicrobial potency due to stronger hydrogen bonding and increased polar surface area, while the 4-fluoro substitution in 6f confers selective activity against S. aureus.</p>
},
	keywords = {1, 4-dihydropyridine, 4-hydroxy coumarin, Biological activity, In silco studies, Pyrazole},
	issn = {2365-6549},
	doi = {10.1002/slct.202404830},
	author = {Bavishi, Abhay and Vala, Hardev and Radadiya, Ashish and Swami, Sagar and Thakrar, Shailesh and Sarkar, Dhiman and Shah, Anamik}
}
