ArticleRSC advances2023
Molecular dynamics simulation approach of hybrid chalcone-thiazole complex derivatives for DNA gyrase B inhibition: lead generation.
Article in RSC advances, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
5 citing papers in PubMed.
- Computational Discovery of Potent Nucleoprotein Inhibitors for Influenza A Virus: Validation Through QM/MM Analysis and Experimental Binding Assays.Molecules (Basel, Switzerland) · 2025Article
- Silk-based microparticles for the adsorption of methylene blue: formulations, characterization, adsorption study,RSC advances · 2025Article
- Antiangiogenic potential of phytochemicals from Clerodendrum inerme (L.) Gaertn investigated through in silico and quantum computational methods.Molecular diversity · 2025Article
- Identification of DprE1 inhibitors for tuberculosis through integrated in-silico approaches.Scientific reports · 2024Article
- Exploring Cinnamoyl-Substituted Mannopyranosides: Synthesis, Evaluation of Antimicrobial Properties, and Molecular Docking Studies Targeting H5N1 Influenza A Virus.Molecules (Basel, Switzerland) · 2023Article
Corrections and comments
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Authors and funding
3 authors.
Funding
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Abstract
Compounds bearing thiazole and chalcone groups have been reported to be excellent leads for antibacterial, antitubercular and anticancer activities. In view of this, we performed quantitative structure-activity relationship studies using QSARINS for dataset preparation and for developing validated QSAR models that can predict novel series of thiazole-chalcone hybrids and further evaluate them for bioactivities. The molecular descriptors AATS8i, AVP-1, MoRSEE17 and GATSe7 were found to be active in predicting the structure-activity relationship. Molecular docking and dynamics simulation studies of the developed leads have shown insights into structural analysis. Furthermore, computational studies using AutoDock and Desmond predicted the key binding interactions responsible for the activity and the SwissADME tool computed the
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Registered trials
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