Author

Saumya K. Patel

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Jul 2026

Design, synthesis, antimicrobial evaluation, and molecular dynamics-based computational investigation of novel imidazole-based FabI-targeted derivatives with antioxidant, DNA nicking, and cytotoxicity studies.

Antimicrobial resistance (AMR) continues to challenge global healthcare by reducing the effectiveness of existing antibacterial therapies. Resistant organisms such as methicillin-resistant Staphylococcus aureus (MRSA) and vancomycin-resistant Enterococcus (VRE) pose significant therapeutic challenges, underscoring the need for new antimicrobial candidates with improved antibacterial potential. The present study aimed to design, synthesize, characterize, and biologically evaluate a series of novel imidazole-thiol conjugates containing aminopyridine, chlorinated aromatic, nitroaromatic, and heteroaromatic moieties. The chemical structures of the synthesized compounds were characterized using FTIR, 1H NMR, 13C NMR, and mass spectrometry. The synthesized derivatives exhibited antibacterial activity against both Gram-positive and Gram-negative bacteria, including resistant strains such as MRSA and VRE. Among the synthesized derivatives, BS2 and BS3 exhibited the lowest minimum inhibitory concentration (MIC) values against the tested resistant strains. Computational studies, including molecular docking against Staphylococcus aureus enoyl-acyl carrier protein reductase (SaFabI; PDB ID: 4ALL), molecular dynamics (MD) simulations, and MM/GBSA analyses, supported the predicted interaction of BS3 with the active site of SaFabI under the simulated conditions. In addition, BS3 exhibited moderate antioxidant activity, protected plasmid DNA against oxidative damage in the Fenton reagent-mediated DNA nicking assay, and demonstrated concentration-dependent cytotoxicity with acceptable cell viability at lower concentrations. In silico ADMET and toxicity analyses indicated acceptable drug-like and toxicity characteristics. Overall, BS3 was identified as a potential lead compound for further optimization as an antimicrobial agent.

Bhargav Devliya, Bimalkumar Patel, Shreya J. Chauhan et al. · Bioorganic chemistry (Print) · 1 citation

Aug 2026

Design, synthesis, anticancer evaluation, and molecular dynamics-based computational investigation of novel pyrimidine-benzothiazole/phenyl hybrid-based VEGFR-2-targeted derivatives with antioxidant, DNA nicking, DNA interaction, and cytotoxicity studies.

A series of novel pyrimidine-based benzothiazole/phenyl hybrids was rationally designed and synthesized via molecular hybridization to develop promising anticancer agents. The compounds were evaluated against human lung carcinoma (A549) and breast adenocarcinoma (MCF-7) cell lines, while HEK-293 cells were used to assess selectivity toward normal cells. Among the derivatives, K12, K5, and K4 showed potent activity against A549 cells, with IC50 values of 6.18, 7.01, and 7.54 μM, respectively. K5 and K12 also showed significant activity against MCF-7 cells, with IC50 values of 8.33 and 9.30 μM, respectively. All compounds displayed minimal cytotoxicity toward HEK-293 cells, indicating favorable selectivity for cancer cells. UV-Vis DNA-binding studies suggested a probable intercalative binding mode, while DNA nicking assays demonstrated protection against oxidative DNA damage. K12 showed the strongest DNA-binding affinity and DNA-protective activity. Molecular docking against the VEGFR-2 kinase domain (PDB ID: 4ASD), followed by 501 ns MD simulations, revealed stable protein-ligand complexes, supported by RMSD, RMSF, DCCM, PCA, and free energy landscape analyses. MM/GBSA calculations indicated favorable binding free energies, dominated by van der Waals interactions. Overall, K12 emerged as the most promising lead compound, combining potent antiproliferative activity, high selectivity, efficient DNA-binding characteristics, and robust computational performance, highlighting its potential for further development as a novel anticancer agent.

Karan Kamle, Shreyansh R. Mevada, Reena Hirani et al. · Bioorganic chemistry (Print) · 0 citations